<?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-KIMIK2029</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000224125</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">2-Dec-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.33189"
                        y3="-2.72711"
                        z3="-0.20671"/>
                  <atom elementType="N"
                        id="a2"
                        x3="3.3970"
                        y3="0.01425"
                        z3="0.04856"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.38156"
                        y3="-1.54803"
                        z3="0.59214"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.23218"
                        y3="-0.58386"
                        z3="0.28567"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.75505"
                        y3="0.69594"
                        z3="-0.06607"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.61258"
                        y3="-0.69446"
                        z3="0.31982"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.21946"
                        y3="0.63052"
                        z3="-0.04692"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.0197"
                        y3="0.23283"
                        z3="0.01473"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.11761"
                        y3="-0.83437"
                        z3="0.3268"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.11779"
                        y3="1.7335"
                        z3="-0.36529"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.49626"
                        y3="1.50708"
                        z3="-0.32341"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.94566"
                        y3="-1.04508"
                        z3="0.39643"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.17809"
                        y3="1.59419"
                        z3="-0.32355"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.36805"
                        y3="1.07264"
                        z3="-0.32635"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.97594"
                        y3="-1.29579"
                        z3="0.43952"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.91577"
                        y3="-0.06312"
                        z3="0.10931"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.53589"
                        y3="1.2310"
                        z3="-0.24057"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.75518"
                        y3="1.9337"
                        z3="0.87679"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.10608"
                        y3="-2.23818"
                        z3="-0.75755"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.34617"
                        y3="-1.94494"
                        z3="1.63068"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.48467"
                        y3="-1.82452"
                        z3="0.58331"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.26297"
                        y3="2.71876"
                        z3="-0.63067"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.1673"
                        y3="2.3292"
                        z3="-0.55525"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.24541"
                        y3="-2.05553"
                        z3="0.66793"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.89438"
                        y3="2.60542"
                        z3="-0.59872"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.27266"
                        y3="0.59453"
                        z3="-0.76544"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.9345"
                        y3="1.71133"
                        z3="-1.13162"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.97243"
                        y3="-1.12413"
                        z3="0.90564"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.34251"
                        y3="-1.76406"
                        z3="1.22941"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.39719"
                        y3="-2.49685"
                        z3="-1.15986"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.97008"
                        y3="-0.3248"
                        z3="0.16455"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.29802"
                        y3="1.97895"
                        z3="-0.45575"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.8745"
                        y3="2.40364"
                        z3="1.33497"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.24091"
                        y3="1.3431"
                        z3="1.66197"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.44489"
                        y3="2.73314"
                        z3="0.5859"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.13338"
                        y3="-2.41941"
                        z3="-1.23494"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.76631"
                        y3="-1.82932"
                        z3="-1.5306"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.50989"
                        y3="-3.21005"
                        z3="-0.45349"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a30" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
               </bondArray>
               <formula concise="C17H19NO"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">234.18799999999987</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/C17H19NO/c1-3-18(4-2)12-9-10-14-13-7-5-6-8-15(13)17(19)16(14)11-12/h5-11,17,19H,3-4H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,14,15,17,16,13,12,11,10,9,8,7,5,6,4,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:38ONCC3C3C3C3C3C3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s3;s5s6;s2;s4s8;s5;s8s10;s6;s7;s2;s2;s12;s13s16;s14;s15;s3;s9;s10;s11;s12;s13;s14;s14;s15;s15;s1;s16;s17;s18;s18;s18;s19;s19;s19;/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-9697.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=000224125.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">000224125</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="38">0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="40">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">1 1 2 2 2 3 3 3 4 4 5 5 6 6 7 8 8 9 10 10 11 12 12 13 13 14 14 14 15 15 15 16 16 17 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">3 30 8 14 15 4 6 20 5 9 7 10 7 12 13 9 11 21 11 22 23 16 24 17 25 18 26 27 19 28 29 17 31 32 33 34 35 36 37 38</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="40">1.4251 0.9827 1.3949 1.4845 1.4847 1.5312 1.5226 1.1124 1.4265 1.3735 1.466 1.3885 1.4299 1.3805 1.3871 1.4318 1.4185 1.0867 1.3976 1.0891 1.0863 1.4099 1.0884 1.408 1.0857 1.5293 1.1134 1.1155 1.5291 1.1134 1.1155 1.3934 1.0877 1.0893 1.0984 1.096 1.0952 1.0986 1.0958 1.0955</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="70">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="70">3 8 8 14 1 1 1 4 4 6 3 3 5 4 4 7 3 3 7 5 5 6 2 2 9 4 4 8 5 5 11 8 8 10 6 6 16 7 7 17 2 2 2 18 18 26 2 2 2 19 19 28 12 12 17 13 13 16 14 14 14 33 33 34 15 15 15 36 36 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="70">1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="70">30 14 15 15 4 6 20 6 20 20 5 9 9 7 10 10 7 12 12 6 13 13 9 11 11 8 21 21 11 22 22 10 23 23 16 24 24 17 25 25 18 26 27 26 27 27 19 28 29 28 29 29 17 31 31 16 32 32 33 34 35 34 35 35 36 37 38 37 38 38</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="70">110.3353 121.8714 121.9832 116.138 112.4961 113.0642 103.1228 102.5972 112.8089 113.1257 109.8237 128.0866 122.089 108.8373 119.5453 131.6139 110.0642 128.9336 121.0005 108.6224 131.0514 120.3238 119.9988 120.7238 119.2772 118.47 120.3453 121.1828 119.5061 120.5798 119.9141 121.1087 120.1862 118.7051 118.4395 121.0358 120.5243 118.3921 121.131 120.4769 111.6123 108.96 109.6516 110.2639 110.1164 106.0782 111.7686 108.8565 109.599 110.2787 110.1178 106.0502 120.6912 119.2781 120.0306 121.151 119.0753 119.7737 111.4759 111.8627 111.1899 106.6818 107.664 107.7299 111.5011 111.9399 111.1529 106.766 107.4965 107.7429</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="70">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="101">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 D97 D98 D99 D100 D101</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="101">30 30 30 14 14 15 15 8 8 8 15 15 15 8 8 8 14 14 14 1 1 6 6 20 20 1 1 4 4 20 20 3 3 9 9 3 3 5 5 4 4 10 10 4 4 7 7 3 3 12 12 3 3 7 7 5 5 6 6 2 2 11 11 2 2 9 9 5 5 22 22 6 6 24 24 7 7 25 25 2 2 2 26 26 26 27 27 27 2 2 2 28 28 28 29 29 29 12 12 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="101">1 1 1 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 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="101">3 3 3 8 8 8 8 14 14 14 14 14 14 15 15 15 15 15 15 4 4 4 4 4 4 6 6 6 6 6 6 5 5 5 5 9 9 9 9 7 7 7 7 10 10 10 10 7 7 7 7 12 12 12 12 13 13 13 13 9 9 9 9 11 11 11 11 11 11 11 11 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="101">4 6 20 9 11 9 11 18 26 27 18 26 27 19 28 29 19 28 29 5 9 5 9 5 9 7 12 7 12 7 12 7 10 7 10 8 21 8 21 6 13 6 13 11 22 11 22 5 13 5 13 16 24 16 24 17 25 17 25 4 21 4 21 10 23 10 23 8 23 8 23 17 31 17 31 16 32 16 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 13 32 13 32</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="101">-60.6409 55.011 177.5303 177.1978 -2.9671 -1.7704 178.0647 89.0064 -148.9874 -33.2893 -91.9684 30.0378 145.7358 87.4672 -150.4766 -34.899 -91.5567 30.4994 146.0771 124.0829 -56.2124 2.2775 -178.0179 -119.7657 59.939 -123.652 56.832 -2.2342 178.2498 119.5935 -59.9225 -1.5441 179.0521 178.7303 -0.6735 -179.1912 1.295 0.4808 -179.0329 0.0749 -179.3547 179.3813 -0.0484 0.2907 -179.6674 -178.9546 1.0873 1.4343 -179.064 -179.0049 0.4968 179.2189 -1.0141 -0.2507 179.5163 179.0351 -0.914 -0.3388 179.7121 179.9064 -0.5841 0.0689 179.5784 179.7258 -0.3096 -0.438 179.5267 0.2515 -179.7136 -179.7901 0.2448 -0.1355 179.9407 -179.9037 0.1725 -0.045 -179.9854 179.9044 -0.036 -57.907 61.4492 -178.0551 -179.1588 -59.8026 60.6931 64.1215 -176.5224 -56.0267 -58.6091 60.9238 -178.5366 -179.845 -60.3121 60.2275 63.4598 -177.0073 -56.4677 0.2889 -179.7711 -179.7879 0.1521</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="101">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">221</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">228</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">38</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 11628 NPrTT= 59109 LenC2= 10274 LenP2D= 33248.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 228 RedAO= T EigKep= 2.74D-04 NBF= 228</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 6 out of a maximum of 221</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="108">0.00362 0.00379 0.00570 0.00712 0.00807 0.00849 0.01271 0.01324 0.01475 0.01580 0.01708 0.01765 0.01795 0.01928 0.01963 0.02034 0.02073 0.02080 0.02085 0.02136 0.02173 0.02181 0.02193 0.02205 0.02600 0.03931 0.04265 0.05233 0.05351 0.05405 0.05527 0.05546 0.05553 0.05594 0.06718 0.07042 0.09299 0.09589 0.12700 0.12980 0.13965 0.14452 0.15660 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16039 0.16121 0.16230 0.21892 0.21983 0.22036 0.22450 0.22679 0.22850 0.23351 0.24297 0.24535 0.24853 0.24995 0.25836 0.27039 0.28301 0.29246 0.29498 0.29503 0.32024 0.32199 0.32241 0.32337 0.32671 0.33555 0.33852 0.33941 0.34020 0.34136 0.34171 0.34203 0.34270 0.34899 0.34922 0.35000 0.35079 0.35152 0.35236 0.35307 0.35449 0.36314 0.37294 0.38766 0.40230 0.41464 0.42125 0.43805 0.44504 0.45553 0.46642 0.46984 0.48667 0.49294 0.50920 0.51121</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.54314674D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00133158 0.00000101 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000080 0.00000016 0.00000016</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="211">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 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 D97 D98 D99 D100 D101</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="211">2.79503 1.87464 2.64956 2.78849 2.78973 2.89655 2.89393 2.08951 2.69323 2.63966 2.78998 2.66494 2.70093 2.65041 2.66868 2.71698 2.71552 2.06637 2.66414 2.07162 2.06647 2.68411 2.07066 2.67755 2.07107 2.92526 2.09151 2.08971 2.92469 2.09159 2.08960 2.67718 2.07057 2.07167 2.08570 2.08834 2.09025 2.08558 2.08846 2.09010 1.88142 2.12486 2.12295 2.03536 2.00063 2.00136 1.78684 1.78865 1.94558 1.94683 1.92068 2.22911 2.13338 1.89908 2.07257 2.31135 1.92150 2.24625 2.11541 1.89367 2.29558 2.09381 2.11306 2.11573 2.05439 2.08843 2.07832 2.11611 2.09192 2.11208 2.07916 2.12555 2.09373 2.06382 2.07313 2.10279 2.10724 2.07387 2.11249 2.09682 1.98488 1.88103 1.91130 1.90664 1.92475 1.84986 1.98595 1.88010 1.91139 1.90769 1.92300 1.85033 2.09865 2.09396 2.09056 2.11144 2.08660 2.08514 1.93952 1.93201 1.93088 1.88082 1.89234 1.88648 1.93992 1.93276 1.92947 1.88279 1.88993 1.88722 -1.06452 0.99805 3.10931 3.03797 -0.10594 -0.11047 3.02881 1.51940 -2.64738 -0.64262 -1.61568 0.50073 2.50549 1.52275 -2.64268 -0.63783 -1.62535 0.49240 2.49726 2.22300 -0.91411 0.04358 -3.09353 -2.04075 1.10532 -2.22304 0.92411 -0.04410 3.10305 2.03936 -1.09668 -0.02830 3.13150 3.10911 -0.01428 -3.13670 0.03205 0.00987 -3.10457 -0.00081 -3.12513 3.11916 -0.00516 0.00415 -3.12946 -3.11410 0.03548 0.02963 -3.12689 -3.11704 0.00963 3.13318 -0.01653 -0.00231 3.13116 3.11460 -0.02372 -0.00809 3.13677 -3.13951 -0.02567 0.00432 3.11816 3.12951 -0.02614 -0.01432 3.11321 0.01010 -3.11766 -3.13932 0.01610 -0.00632 3.13757 -3.13977 0.00412 -0.00047 -3.13940 3.13788 -0.00105 -1.04802 1.04131 3.13209 3.13312 -1.06074 1.03004 1.10669 -3.08717 -0.99639 -1.06207 1.03049 3.12176 3.11880 -1.07183 1.01944 1.09220 -3.09843 -1.00715 0.00780 -3.13645 -3.13608 0.00284</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="211">0.00005 -0.00004 0.00003 -0.00005 0.00002 0.00000 -0.00002 -0.00002 0.00005 -0.00001 -0.00001 -0.00002 0.00005 -0.00001 -0.00002 0.00004 -0.00006 -0.00001 0.00004 0.00001 0.00001 0.00002 0.00001 0.00004 0.00001 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00002 0.00001 0.00002 0.00001 0.00001 0.00001 -0.00002 0.00008 -0.00005 -0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00002 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00002 0.00003 -0.00006 0.00004 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 -0.00001 0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00002 0.00002 -0.00001 -0.00001 0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="211">-0.00012 -0.00008 0.00010 0.00002 0.00004 0.00005 -0.00002 0.00003 0.00010 -0.00004 -0.00001 -0.00005 0.00012 -0.00003 -0.00003 0.00007 -0.00006 -0.00002 0.00005 -0.00001 -0.00003 0.00006 -0.00002 0.00006 -0.00003 -0.00007 0.00003 -0.00003 -0.00008 0.00002 -0.00002 -0.00006 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 0.00000 -0.00002 -0.00001 0.00025 0.00017 0.00003 -0.00020 -0.00013 -0.00008 -0.00004 0.00003 0.00011 0.00013 -0.00002 0.00005 -0.00003 0.00001 0.00002 -0.00003 0.00000 0.00006 -0.00005 0.00000 -0.00003 0.00004 -0.00008 0.00002 0.00006 -0.00002 0.00000 0.00001 0.00002 -0.00008 0.00006 -0.00004 -0.00002 0.00007 0.00001 -0.00004 0.00003 -0.00001 -0.00002 0.00003 -0.00004 0.00005 0.00001 0.00012 -0.00008 -0.00006 -0.00006 0.00009 -0.00001 0.00012 -0.00008 -0.00005 0.00003 0.00002 -0.00005 -0.00001 0.00004 -0.00002 0.00002 0.00004 0.00008 -0.00007 -0.00006 -0.00001 0.00001 0.00004 0.00008 -0.00008 -0.00006 0.00000 0.00024 0.00012 0.00021 -0.00003 -0.00011 -0.00033 -0.00041 -0.00033 -0.00018 -0.00021 -0.00004 0.00011 0.00007 -0.00015 0.00003 0.00002 -0.00043 -0.00026 -0.00027 -0.00053 -0.00049 -0.00037 -0.00033 -0.00059 -0.00056 0.00053 0.00050 0.00033 0.00030 0.00054 0.00051 0.00028 0.00017 0.00025 0.00013 -0.00021 -0.00014 -0.00017 -0.00010 -0.00006 -0.00012 0.00008 0.00002 0.00000 0.00003 -0.00015 -0.00012 -0.00018 -0.00013 -0.00016 -0.00011 0.00007 0.00011 0.00004 0.00008 0.00015 0.00007 0.00008 0.00000 0.00000 -0.00007 0.00007 0.00000 0.00013 0.00001 0.00005 -0.00006 -0.00009 0.00002 -0.00012 -0.00001 0.00005 0.00002 0.00001 -0.00002 0.00001 -0.00007 0.00009 0.00001 0.00001 -0.00004 0.00002 -0.00010 -0.00016 -0.00009 -0.00006 -0.00011 -0.00005 -0.00004 -0.00011 -0.00003 -0.00020 -0.00026 -0.00018 -0.00016 -0.00023 -0.00015 -0.00008 0.00000 -0.00004 0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="211">0.00026 -0.00004 0.00002 -0.00019 0.00003 -0.00004 -0.00010 -0.00009 0.00009 0.00000 -0.00004 -0.00002 0.00009 0.00000 -0.00003 0.00004 -0.00016 -0.00001 0.00006 0.00003 0.00005 0.00000 0.00004 0.00005 0.00003 0.00000 -0.00004 0.00005 -0.00003 -0.00004 0.00000 0.00000 0.00003 0.00001 0.00004 0.00006 0.00002 0.00005 0.00005 0.00003 -0.00009 -0.00021 0.00029 -0.00008 -0.00033 -0.00023 -0.00021 0.00002 0.00041 0.00039 0.00002 0.00005 -0.00007 -0.00003 0.00007 -0.00004 0.00003 0.00005 -0.00007 -0.00001 -0.00006 0.00007 0.00017 -0.00033 0.00016 -0.00006 0.00003 0.00003 -0.00001 -0.00006 0.00007 -0.00008 -0.00012 0.00020 0.00002 -0.00004 0.00002 -0.00004 -0.00002 0.00006 0.00008 -0.00014 -0.00003 0.00008 -0.00001 0.00002 -0.00003 -0.00017 0.00019 -0.00003 0.00010 -0.00007 0.00002 0.00003 -0.00005 0.00000 0.00006 -0.00006 -0.00005 0.00011 0.00001 -0.00004 -0.00003 -0.00002 -0.00007 0.00007 0.00006 -0.00006 -0.00002 0.00002 0.00131 0.00090 0.00112 -0.00038 0.00064 -0.00180 -0.00078 0.00089 0.00094 0.00087 0.00224 0.00229 0.00222 0.00040 0.00023 0.00015 -0.00095 -0.00112 -0.00120 -0.00087 -0.00058 -0.00039 -0.00010 -0.00106 -0.00077 0.00098 0.00083 0.00045 0.00030 0.00113 0.00098 0.00021 0.00031 -0.00006 0.00004 -0.00002 -0.00002 0.00030 0.00030 0.00008 -0.00007 -0.00003 -0.00019 -0.00019 -0.00026 -0.00007 -0.00013 -0.00035 -0.00021 -0.00021 -0.00007 0.00028 0.00015 0.00011 -0.00002 0.00021 0.00028 0.00004 0.00011 0.00052 0.00052 -0.00046 -0.00046 -0.00067 -0.00035 0.00031 0.00064 0.00001 -0.00031 0.00007 -0.00025 -0.00012 -0.00003 0.00001 0.00010 -0.00005 0.00010 -0.00012 0.00003 -0.00050 -0.00051 -0.00045 -0.00044 -0.00044 -0.00038 -0.00050 -0.00050 -0.00044 -0.00098 -0.00106 -0.00095 -0.00072 -0.00080 -0.00070 -0.00068 -0.00076 -0.00065 0.00010 -0.00005 0.00001 -0.00014</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="211">0.00014 -0.00013 0.00012 -0.00017 0.00007 0.00001 -0.00012 -0.00007 0.00019 -0.00004 -0.00005 -0.00006 0.00020 -0.00002 -0.00006 0.00011 -0.00022 -0.00003 0.00011 0.00002 0.00002 0.00006 0.00001 0.00011 0.00000 -0.00007 -0.00002 0.00002 -0.00011 -0.00001 -0.00002 -0.00006 0.00002 0.00001 0.00004 0.00005 0.00001 0.00006 0.00003 0.00002 0.00016 -0.00005 0.00032 -0.00028 -0.00046 -0.00032 -0.00025 0.00005 0.00052 0.00052 0.00000 0.00011 -0.00010 -0.00002 0.00009 -0.00007 0.00003 0.00010 -0.00013 -0.00001 -0.00009 0.00011 0.00009 -0.00030 0.00022 -0.00008 0.00003 0.00005 0.00001 -0.00014 0.00013 -0.00013 -0.00014 0.00027 0.00003 -0.00008 0.00004 -0.00005 -0.00004 0.00009 0.00004 -0.00009 -0.00002 0.00020 -0.00008 -0.00004 -0.00010 -0.00008 0.00018 0.00009 0.00002 -0.00011 0.00005 0.00005 -0.00010 -0.00002 0.00010 -0.00008 -0.00003 0.00016 0.00009 -0.00011 -0.00009 -0.00003 -0.00006 0.00011 0.00014 -0.00014 -0.00008 0.00002 0.00155 0.00102 0.00133 -0.00041 0.00053 -0.00213 -0.00119 0.00056 0.00077 0.00066 0.00220 0.00241 0.00229 0.00026 0.00025 0.00017 -0.00138 -0.00138 -0.00147 -0.00140 -0.00107 -0.00076 -0.00044 -0.00165 -0.00133 0.00151 0.00133 0.00078 0.00060 0.00167 0.00149 0.00049 0.00047 0.00019 0.00017 -0.00023 -0.00016 0.00013 0.00020 0.00003 -0.00019 0.00005 -0.00017 -0.00019 -0.00023 -0.00022 -0.00025 -0.00053 -0.00034 -0.00036 -0.00018 0.00035 0.00026 0.00015 0.00006 0.00036 0.00035 0.00012 0.00011 0.00053 0.00045 -0.00039 -0.00046 -0.00055 -0.00033 0.00037 0.00058 -0.00008 -0.00029 -0.00004 -0.00025 -0.00007 -0.00002 0.00002 0.00008 -0.00005 0.00002 -0.00004 0.00003 -0.00049 -0.00055 -0.00042 -0.00054 -0.00060 -0.00047 -0.00056 -0.00062 -0.00049 -0.00102 -0.00117 -0.00098 -0.00092 -0.00106 -0.00088 -0.00085 -0.00099 -0.00080 0.00002 -0.00005 -0.00003 -0.00010</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="211">2.79517 1.87452 2.64968 2.78832 2.78980 2.89656 2.89381 2.08945 2.69343 2.63963 2.78994 2.66488 2.70113 2.65039 2.66862 2.71709 2.71530 2.06634 2.66425 2.07164 2.06649 2.68418 2.07068 2.67766 2.07107 2.92519 2.09149 2.08973 2.92458 2.09158 2.08958 2.67712 2.07059 2.07168 2.08574 2.08838 2.09025 2.08563 2.08849 2.09012 1.88159 2.12481 2.12327 2.03507 2.00017 2.00104 1.78659 1.78870 1.94610 1.94735 1.92068 2.22922 2.13328 1.89906 2.07266 2.31128 1.92153 2.24636 2.11529 1.89366 2.29549 2.09391 2.11315 2.11543 2.05461 2.08835 2.07835 2.11615 2.09193 2.11194 2.07929 2.12542 2.09359 2.06409 2.07317 2.10271 2.10728 2.07382 2.11245 2.09691 1.98491 1.88094 1.91127 1.90684 1.92467 1.84982 1.98586 1.88002 1.91156 1.90778 1.92302 1.85021 2.09871 2.09402 2.09046 2.11142 2.08670 2.08506 1.93949 1.93217 1.93097 1.88071 1.89225 1.88646 1.93986 1.93287 1.92962 1.88264 1.88985 1.88723 -1.06297 0.99907 3.11064 3.03756 -0.10541 -0.11260 3.02762 1.51996 -2.64661 -0.64196 -1.61348 0.50313 2.50778 1.52301 -2.64243 -0.63766 -1.62673 0.49102 2.49579 2.22161 -0.91518 0.04282 -3.09397 -2.04240 1.10399 -2.22153 0.92544 -0.04332 3.10365 2.04102 -1.09519 -0.02780 3.13197 3.10929 -0.01411 -3.13693 0.03189 0.01000 -3.10437 -0.00078 -3.12532 3.11921 -0.00533 0.00395 -3.12969 -3.11432 0.03522 0.02910 -3.12723 -3.11740 0.00945 3.13353 -0.01628 -0.00216 3.13122 3.11496 -0.02337 -0.00797 3.13688 -3.13898 -0.02522 0.00394 3.11770 3.12896 -0.02647 -0.01396 3.11379 0.01003 -3.11794 -3.13937 0.01585 -0.00640 3.13755 -3.13975 0.00420 -0.00052 -3.13938 3.13784 -0.00102 -1.04851 1.04075 3.13167 3.13258 -1.06134 1.02957 1.10613 -3.08779 -0.99687 -1.06309 1.02932 3.12078 3.11788 -1.07289 1.01856 1.09136 -3.09942 -1.00796 0.00782 -3.13650 -3.13612 0.00274</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">0.000076 0.000017 0.006754 0.001332</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.558653e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="40">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">1 1 2 2 2 3 3 3 4 4 5 5 6 6 7 8 8 9 10 10 11 12 12 13 13 14 14 14 15 15 15 16 16 17 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">3 30 8 14 15 4 6 20 5 9 7 10 7 12 13 9 11 21 11 22 23 16 24 17 25 18 26 27 19 28 29 17 31 32 33 34 35 36 37 38</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="40">1.4791 0.992 1.4021 1.4756 1.4763 1.5328 1.5314 1.1057 1.4252 1.3969 1.4764 1.4102 1.4293 1.4025 1.4122 1.4378 1.437 1.0935 1.4098 1.0963 1.0935 1.4204 1.0957 1.4169 1.096 1.548 1.1068 1.1058 1.5477 1.1068 1.1058 1.4167 1.0957 1.0963 1.1037 1.1051 1.1061 1.1036 1.1052 1.106</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="70">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="70">3 8 8 14 1 1 1 4 4 6 3 3 5 4 4 7 3 3 7 5 5 6 2 2 9 4 4 8 5 5 11 8 8 10 6 6 16 7 7 17 2 2 2 18 18 26 2 2 2 19 19 28 12 12 17 13 13 16 14 14 14 33 33 34 15 15 15 36 36 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="70">1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="70">30 14 15 15 4 6 20 6 20 20 5 9 9 7 10 10 7 12 12 6 13 13 9 11 11 8 21 21 11 22 22 10 23 23 16 24 24 17 25 25 18 26 27 26 27 27 19 28 29 28 29 29 17 31 31 16 32 32 33 34 35 34 35 35 36 37 38 37 38 38</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="70">107.7976 121.7457 121.636 116.6173 114.6277 114.6694 102.3783 102.482 111.4734 111.5451 110.0469 127.7187 122.2338 108.8091 118.7494 132.4308 110.0941 128.7009 121.2043 108.4995 131.5272 119.9663 121.0696 121.2223 117.7079 119.6582 119.0791 121.2439 119.8579 121.0132 119.1273 121.7848 119.9622 118.2483 118.7819 120.4808 120.7357 118.8239 121.0369 120.1389 113.725 107.7753 109.5092 109.2426 110.2801 105.9894 113.7868 107.7219 109.5144 109.3023 110.1798 106.0159 120.244 119.9753 119.7805 120.9764 119.5536 119.4699 111.1263 110.696 110.6314 107.763 108.4232 108.0876 111.1491 110.7389 110.5507 107.8758 108.2848 108.1297</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="70">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="100">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 D97 D98 D99 D100</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="100">30 30 30 14 14 15 15 8 8 8 15 15 15 8 8 8 14 14 14 1 1 6 6 20 20 1 1 4 4 20 20 3 3 9 9 3 3 5 5 4 4 10 10 4 4 7 7 3 3 12 12 3 3 7 7 5 5 6 6 2 2 11 11 2 2 9 9 5 5 22 22 6 6 24 24 7 7 25 25 2 2 2 26 26 26 27 27 27 2 2 2 28 28 28 29 29 29 12 12 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="100">1 1 1 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 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="100">3 3 3 8 8 8 8 14 14 14 14 14 14 15 15 15 15 15 15 4 4 4 4 4 4 6 6 6 6 6 6 5 5 5 5 9 9 9 9 7 7 7 7 10 10 10 10 7 7 7 7 12 12 12 12 13 13 13 13 9 9 9 9 11 11 11 11 11 11 11 11 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="100">4 6 20 9 11 9 11 18 26 27 18 26 27 19 28 29 19 28 29 5 9 5 9 5 9 7 12 7 12 7 12 7 10 7 10 8 21 8 21 6 13 6 13 11 22 11 22 5 13 5 13 16 24 16 24 17 25 17 25 4 21 4 21 10 23 10 23 8 23 8 23 17 31 17 31 16 32 16 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 13 32 13</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="100">-60.9927 57.1841 178.1505 174.0627 -6.0702 -6.3293 173.5379 87.0553 -151.6838 -36.8194 -92.5714 28.6895 143.5539 87.247 -151.4146 -36.5449 -93.1258 28.2126 143.0822 127.3687 -52.3746 2.497 -177.2464 -116.9264 63.3303 -127.3709 52.9476 -2.5266 177.7919 116.8465 -62.835 -1.6212 179.4217 178.1388 -0.8183 -179.7196 1.8363 0.5654 -177.8787 -0.0462 -179.0568 178.7149 -0.2957 0.2376 -179.305 -178.4248 2.0326 1.6974 -179.1576 -178.5931 0.5519 179.5183 -0.9474 -0.1321 179.4023 178.4532 -1.3592 -0.4637 179.7239 -179.8805 -1.4709 0.2478 178.6574 179.3078 -1.4979 -0.8207 178.3736 0.5789 -178.6287 -179.8698 0.9226 -0.3624 179.7693 -179.8955 0.2362 -0.0271 -179.8743 179.787 -0.0602 -60.047 59.6624 179.4555 179.5145 -60.7761 59.017 63.4088 -176.8818 -57.0887 -60.852 59.0427 178.8638 178.694 -61.4114 58.4097 62.5787 -177.5267 -57.7056 0.4471 -179.7056 -179.6843</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="100">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.331889"
                                 y3="-2.727109"
                                 z3="-0.206713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="3.396997"
                                 y3="0.014248"
                                 z3="0.04856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.381561"
                                 y3="-1.548032"
                                 z3="0.592142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.232182"
                                 y3="-0.583859"
                                 z3="0.285674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.755054"
                                 y3="0.69594"
                                 z3="-0.066069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.612581"
                                 y3="-0.694458"
                                 z3="0.319819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.21946"
                                 y3="0.630524"
                                 z3="-0.046916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.019698"
                                 y3="0.232832"
                                 z3="0.014732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.117612"
                                 y3="-0.834374"
                                 z3="0.326802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.117793"
                                 y3="1.733496"
                                 z3="-0.365289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.496255"
                                 y3="1.507075"
                                 z3="-0.323406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.945659"
                                 y3="-1.045077"
                                 z3="0.396433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.178093"
                                 y3="1.594185"
                                 z3="-0.323545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.368049"
                                 y3="1.072637"
                                 z3="-0.326353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.975943"
                                 y3="-1.295788"
                                 z3="0.439523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.915767"
                                 y3="-0.063122"
                                 z3="0.109309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.535885"
                                 y3="1.230997"
                                 z3="-0.24057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.755183"
                                 y3="1.933698"
                                 z3="0.876785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.106079"
                                 y3="-2.238181"
                                 z3="-0.757548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.34617"
                                 y3="-1.944936"
                                 z3="1.63068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.484669"
                                 y3="-1.824523"
                                 z3="0.583312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.262974"
                                 y3="2.718763"
                                 z3="-0.630666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.167299"
                                 y3="2.329205"
                                 z3="-0.555252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.245413"
                                 y3="-2.055528"
                                 z3="0.667931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.894375"
                                 y3="2.605416"
                                 z3="-0.59872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.272659"
                                 y3="0.594534"
                                 z3="-0.765436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.9345"
                                 y3="1.711334"
                                 z3="-1.13162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.97243"
                                 y3="-1.124131"
                                 z3="0.905637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.342513"
                                 y3="-1.764062"
                                 z3="1.229413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.397194"
                                 y3="-2.496846"
                                 z3="-1.159863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.970082"
                                 y3="-0.324802"
                                 z3="0.164554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.298021"
                                 y3="1.978948"
                                 z3="-0.455752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.874498"
                                 y3="2.403641"
                                 z3="1.334974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.240914"
                                 y3="1.343096"
                                 z3="1.661965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.444887"
                                 y3="2.733139"
                                 z3="0.585902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.133381"
                                 y3="-2.419405"
                                 z3="-1.234944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.766308"
                                 y3="-1.829322"
                                 z3="-1.530601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.509892"
                                 y3="-3.210053"
                                 z3="-0.453485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a30" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                        </bondArray>
                        <formula concise="C17H19NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">234.18799999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H19NO/c1-3-18(4-2)12-9-10-14-13-7-5-6-8-15(13)17(19)16(14)11-12/h5-11,17,19H,3-4H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,14,15,17,16,13,12,11,10,9,8,7,5,6,4,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:38ONCC3C3C3C3C3C3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s3;s5s6;s2;s4s8;s5;s8s10;s6;s7;s2;s2;s12;s13s16;s14;s15;s3;s9;s10;s11;s12;s13;s14;s14;s15;s15;s1;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8743545 0.1983805 0.1674795</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
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                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
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                  <module cmlx:templateRef="l601.grossorbpop">
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               </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"
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                           </atom>
                           <atom elementType="N"
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                                 x3="3.433754"
                                 y3="0.009977"
                                 z3="0.039669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-1.395018"
                                 y3="-1.558571"
                                 z3="0.526146">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-0.251093"
                                 y3="-0.571726"
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                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.777128"
                                 y3="0.72024"
                                 z3="-0.024794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.637204"
                                 y3="-0.696052"
                                 z3="0.28486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.251685"
                                 y3="0.647377"
                                 z3="-0.01412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.050063"
                                 y3="0.235945"
                                 z3="0.025905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.121593"
                                 y3="-0.829326"
                                 z3="0.291053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.121494"
                                 y3="1.776333"
                                 z3="-0.281478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.510817"
                                 y3="1.53893"
                                 z3="-0.250475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.987898"
                                 y3="-1.070733"
                                 z3="0.333326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.239288"
                                 y3="1.62746"
                                 z3="-0.255781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.395405"
                                 y3="1.057144"
                                 z3="-0.355395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.002526"
                                 y3="-1.286258"
                                 z3="0.458745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.980179"
                                 y3="-0.08618"
                                 z3="0.081351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.60383"
                                 y3="1.249217"
                                 z3="-0.205214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.806385"
                                 y3="1.995273"
                                 z3="0.805317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.118637"
                                 y3="-2.317465"
                                 z3="-0.689488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.366454"
                                 y3="-1.949115"
                                 z3="1.560207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.467859"
                                 y3="-1.847888"
                                 z3="0.486801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.242367"
                                 y3="2.78731"
                                 z3="-0.498964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.18402"
                                 y3="2.381573"
                                 z3="-0.430893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.269859"
                                 y3="-2.106308"
                                 z3="0.554107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.963529"
                                 y3="2.663723"
                                 z3="-0.48216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.296964"
                                 y3="0.55461"
                                 z3="-0.754911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.977607"
                                 y3="1.644945"
                                 z3="-1.193718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.007692"
                                 y3="-1.092789"
                                 z3="0.879777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.400076"
                                 y3="-1.70358"
                                 z3="1.286767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.387822"
                                 y3="-2.536588"
                                 z3="-1.237975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-6.041155"
                                 y3="-0.358275"
                                 z3="0.110428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.380357"
                                 y3="1.999943"
                                 z3="-0.392956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.929496"
                                 y3="2.520196"
                                 z3="1.222069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.27602"
                                 y3="1.420759"
                                 z3="1.624233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.533406"
                                 y3="2.752147"
                                 z3="0.455943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.128209"
                                 y3="-2.550679"
                                 z3="-1.116906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.755915"
                                 y3="-1.926702"
                                 z3="-1.503477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.568357"
                                 y3="-3.258742"
                                 z3="-0.321992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a30" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                        </bondArray>
                        <formula concise="C17H19NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">234.18799999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H19NO/c1-3-18(4-2)12-9-10-14-13-7-5-6-8-15(13)17(19)16(14)11-12/h5-11,17,19H,3-4H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,14,15,17,16,13,12,11,10,9,8,7,5,6,4,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:38ONCC3C3C3C3C3C3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s3;s5s6;s2;s4s8;s5;s8s10;s6;s7;s2;s2;s12;s13s16;s14;s15;s3;s9;s10;s11;s12;s13;s14;s14;s15;s15;s1;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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0.000000 7.446461 2.097506 7.133671 5.752774 6.120056 8.099155 7.585478 3.354637 4.521398 5.338748 3.944394 9.488660 8.617873 1.106780 2.556819 10.331002 9.940341 2.179561 3.105085 7.485289 4.687845 5.977846 3.623976 10.015893 8.529859 0.000000 6.985021 2.118994 6.487337 4.992995 4.982867 7.170926 6.417995 2.681079 4.059972 3.964725 2.643103 8.553130 7.277609 1.105826 3.364996 9.212193 8.647242 2.192200 3.996852 7.004309 4.617668 4.426721 2.083621 9.227539 7.051496 1.766942 0.000000 6.670516 2.097416 6.429363 5.319915 6.129393 7.678266 7.518363 3.352939 3.939260 5.784056 4.520127 9.012200 8.757963 2.553969 1.106823 10.070169 9.952063 3.095513 2.180101 6.467304 3.640745 6.672272 4.664995 9.338428 8.916649 2.338762 3.585476 0.000000 5.107510 2.119591 4.857211 3.956199 5.004410 6.202232 6.257931 2.678444 2.635763 5.031728 4.055401 7.476076 7.586595 3.362881 1.105768 8.619610 8.660689 3.986353 2.190609 4.780676 2.096243 6.051802 4.595391 7.715367 7.918201 3.586928 4.207013 1.767239 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7.597444 8.043766 3.804912 4.281429 3.105582 2.563032 4.517676 9.507377 9.676155 5.641510 5.281975 6.031483 0.000000 6.273936 2.807158 6.487593 5.481023 6.309308 7.705249 7.612524 3.786514 4.199150 6.056699 4.910324 8.975567 8.838104 3.217359 2.197289 10.034476 9.968790 4.551370 1.105168 6.846171 3.844311 6.943614 5.130918 9.259077 9.039077 2.647640 3.668566 2.537460 3.110232 6.179641 11.029114 10.926839 5.280764 4.610703 5.131808 1.785556 0.000000 5.922826 3.478886 6.258735 5.549268 6.670445 7.671752 7.865464 4.321536 4.261228 6.717754 5.689580 8.855865 9.210791 4.319480 2.195543 10.069875 10.220781 5.378862 1.106031 6.362372 3.501106 7.728462 6.124548 8.955988 9.582827 3.906398 5.015480 2.515674 2.524186 6.069317 11.007336 11.253254 6.015679 5.117256 6.137368 1.790885 1.790368 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8521857 0.1948780 0.1634261</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= 222 222 222 222 222 MxSgAt= 38 MxSgA2= 38.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="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= 11628 NPrTT= 59109 LenC2= 10247 LenP2D= 33064.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 228 RedAO= T EigKep= 2.93D-04 NBF= 228</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 221 221 221 221 221 MxSgAt= 38 MxSgA2= 38.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-787.783926404746</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-787.897762709796</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.113836305050</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-788.093812985407</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.196050275611</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-788.103894161755</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010081176348</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-788.117900549446</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.014006387690</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-788.119678084835</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001777535389</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-788.119753417713</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000075332878</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-788.119770512464</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017094751</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-788.119772352347</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001839883</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-788.119880135614</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000107783267</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-788.119880278844</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000143230</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-788.119880372977</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000094134</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-788.119880508335</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000135358</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-788.119880512282</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003947</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-788.119880512461</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000179</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-788.119880512522</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000061</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-788.119880512543</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000021</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-788.119880513</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.847222474461e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.557480820476e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.622487713976e+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=346956365.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      177314 IEndB=      177314 NGot=   939524096 MDV=   598572112</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   598572112 LenY=   598519687</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  26106 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.42446892e+00 4.45587918e-01 -2.48783904e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="38">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="38">8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001218792 -0.033771348 -0.009097822</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013480859 -0.001576391 -0.000528857</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002549586 0.014285195 0.009273645</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018228952 0.006555689 0.005234199</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007525894 -0.011154997 0.003749762</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013113133 0.008289096 0.003576348</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009658426 -0.011644514 0.003950975</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011457717 -0.007450339 0.001287202</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009970971 0.000315087 -0.000013633</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000346559 0.009002629 -0.003382679</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001470851 0.005270482 -0.001387792</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007497560 -0.006692933 0.001905150</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006046765 0.007995439 -0.002597628</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005509985 -0.004225973 -0.005862288</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004174675 0.005734853 0.006223085</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010142497 -0.009086262 0.001716552</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002474319 0.013305180 -0.003552542</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000444357 0.005041948 0.003703194</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001378144 -0.005326645 -0.003598849</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000305872 0.004408883 -0.002860385</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000101198 -0.003848892 0.000311566</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000636012 0.004809850 -0.001235933</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002216761 0.003615125 0.000041825</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001112673 -0.004664997 0.001441699</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001165014 0.006561526 -0.001838811</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003904287 0.000450284 0.002089558</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003243854 -0.004849062 0.003484336</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003901296 0.000878551 -0.002179656</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004814765 0.003488305 -0.003487494</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000393956 0.002727294 -0.005625265</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005648577 -0.000608660 0.000055368</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003886918 0.002880005 -0.000800742</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004198942 0.001355919 0.000090447</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003051338 -0.004677540 0.003008201</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005131090 0.005129721 -0.002205633</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004210168 0.000080475 -0.000122081</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004572584 0.003608692 -0.003055519</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003169638 -0.006211674 0.002290495</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.033771348</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.006410449</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-788.127548173125</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-788.127584580979</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000036407853</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-788.127581055496</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003525483</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-788.127585382080</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004326584</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-788.127585488066</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000105986</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-788.127585497652</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009586</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-788.127585498467</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000815</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-788.127585498614</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000147</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-788.127585498598</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000016</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">-788.127585499</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.840411818595e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.530441547376e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.609347538789e+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=346956365.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      177314 IEndB=      177314 NGot=   939524096 MDV=   598572112</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   598572112 LenY=   598519687</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  26106 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="228">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228</array>
                     <array dataType="xsd:string" dictRef="x:label" size="228">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="228">-18.755065 -14.018021 -9.950782 -9.945708 -9.937915 -9.936877 -9.906020 -9.900904 -9.900727 -9.900398 -9.899143 -9.898550 -9.897818 -9.897382 -9.896255 -9.896046 -9.894972 -9.892932 -9.891197 -0.920244 -0.866384 -0.794505 -0.757636 -0.716275 -0.704072 -0.686210 -0.668762 -0.664447 -0.630379 -0.610294 -0.582644 -0.576870 -0.546496 -0.521348 -0.517128 -0.501913 -0.473564 -0.458014 -0.444139 -0.431701 -0.410600 -0.405006 -0.401282 -0.393504 -0.388574 -0.383295 -0.378097 -0.373503 -0.368054 -0.358561 -0.353513 -0.337284 -0.333701 -0.327847 -0.324655 -0.317601 -0.313775 -0.310579 -0.304727 -0.294511 -0.289098 -0.267221 -0.262520 -0.228176 -0.218511 -0.215105 -0.203669 -0.154550 -0.052240 -0.045544 -0.020965 0.013679 0.062097 0.072170 0.078127 0.089388 0.094898 0.096655 0.102498 0.106167 0.114646 0.123378 0.126219 0.134476 0.135433 0.141876 0.145800 0.148462 0.152044 0.154535 0.160913 0.165294 0.174403 0.178491 0.185929 0.189899 0.195620 0.198675 0.204761 0.214998 0.222537 0.232401 0.233840 0.237812 0.243936 0.248559 0.265228 0.267947 0.275397 0.277488 0.284492 0.285330 0.286694 0.296310 0.304867 0.314074 0.318683 0.336676 0.338310 0.339853 0.349292 0.352379 0.356782 0.361774 0.365523 0.370970 0.372699 0.377722 0.386922 0.398162 0.400544 0.407355 0.412447 0.420472 0.422751 0.426946 0.433614 0.441532 0.447712 0.454326 0.460840 0.474679 0.480553 0.484541 0.498350 0.505481 0.526656 0.528371 0.542715 0.544763 0.551809 0.573766 0.578161 0.600604 0.615368 0.623875 0.645811 0.652203 0.659533 0.676325 0.701871 0.725206 0.730438 0.741083 0.772281 0.790349 0.815749 0.830784 0.843278 0.863786 0.872150 0.882244 0.888643 0.928270 0.939663 0.947870 0.957063 0.978892 0.989979 0.996994 1.012014 1.018862 1.028097 1.034659 1.065490 1.077275 1.083714 1.088507 1.108417 1.116638 1.122122 1.138466 1.150196 1.160050 1.172518 1.189249 1.209957 1.218946 1.228490 1.242165 1.290387 1.312676 1.403841 1.430418 1.459543 1.475664 1.483489 1.578189 1.660708 22.280068 22.464175 22.513041 22.528558 22.546213 22.588656 22.607478 22.616479 22.633127 22.640045 22.663154 22.683250 22.717053 22.748089 22.774895 22.807774 22.839035 31.568002 41.499794</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="228">29.118694 22.046849 15.958378 15.957331 15.959101 15.959114 15.952584 15.951579 15.954455 15.956139 15.951774 15.954917 15.954873 15.956356 15.954711 15.952050 15.952952 15.957143 15.957119 2.513843 1.795306 1.529890 1.506152 1.545248 1.402670 1.600166 1.574633 1.614122 1.632925 1.636213 1.419054 1.486322 1.473787 1.517925 1.496674 1.432390 1.170453 1.204044 1.259862 1.493503 1.219717 1.199752 1.306250 1.205733 1.280884 1.267477 1.317820 1.267897 1.260883 1.402758 1.185537 1.207104 1.193171 1.100761 1.385452 1.343342 1.129477 1.208377 1.132206 1.580639 1.493748 1.932604 1.207315 1.583232 1.208656 1.341865 1.798476 1.548159 1.534645 1.364309 1.466771 1.572301 1.545204 1.175736 1.167934 1.540324 1.383961 0.954780 1.229999 1.240418 1.213084 1.332505 1.299910 1.361557 1.140340 1.396870 1.503400 1.604686 1.056979 1.026444 1.062673 1.174851 1.328637 1.263118 1.392646 1.304537 1.450214 1.324438 1.585259 1.415968 1.527728 1.414212 1.179221 1.314838 1.326611 1.201550 1.611528 1.378999 1.223296 1.458966 1.573056 1.616545 1.552841 1.253060 1.401226 1.808168 1.721102 1.894730 1.442785 1.676988 1.628499 1.483398 1.545356 1.911898 1.734154 1.634567 1.825155 1.545176 2.156148 2.029071 1.887774 1.732466 1.917594 2.135977 1.968165 1.713334 2.352312 2.276184 2.177747 2.111614 2.378787 1.876853 2.082488 1.991171 1.634548 1.789316 1.934002 1.874914 1.798526 2.082725 2.033681 1.914246 2.256721 2.366677 2.217194 3.063666 2.848526 2.455791 2.662163 2.329275 2.354918 2.394045 2.279070 2.428487 2.414399 2.775682 2.576620 2.310930 2.395021 2.541629 3.004532 2.953400 2.968537 2.965117 2.926362 2.976172 2.808915 2.942077 2.847784 2.857608 2.999572 2.867790 2.772028 2.766261 2.787876 2.638836 2.702930 2.658186 2.610682 2.605660 2.612617 2.726007 2.689280 2.694006 2.815707 2.840689 2.821290 2.854504 2.679172 3.051825 2.857463 2.857220 2.999144 3.073086 2.811433 2.934467 2.993208 4.119066 4.765080 57.412711 57.407723 57.406952 57.408979 57.412472 57.407092 57.394737 57.387502 57.405795 57.385679 57.412490 57.396287 57.391712 57.394133 57.402991 57.387581 57.386006 80.070589 105.850489</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">7.840411818595D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1899.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat Dec  2 17:27:19 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="38">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="38">O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="38">-0.425304 -0.183437 -0.342229 0.237297 0.180941 0.203297 0.184768 0.523711 -0.602559 -0.439852 -0.411924 -0.417920 -0.416735 -0.384341 -0.385872 -0.244668 -0.237716 -0.673983 -0.674615 0.243400 0.259549 0.238135 0.227266 0.258907 0.242574 0.219162 0.217282 0.219442 0.222077 0.341073 0.228262 0.225840 0.244662 0.220411 0.216916 0.248841 0.218627 0.218712</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="63">-9.93688 -9.90602 -9.90090 -9.90073 -9.90040 -9.89914 -9.89855 -9.89782 -9.89738 -9.89626 -9.89605 -9.89497 -9.89293 -9.89120 -0.92024 -0.86638 -0.79450 -0.75764 -0.71628 -0.70407 -0.68621 -0.66876 -0.66445 -0.63038 -0.61029 -0.58264 -0.57687 -0.54650 -0.52135 -0.51713 -0.50191 -0.47356 -0.45801 -0.44414 -0.43170 -0.41060 -0.40501 -0.40128 -0.39350 -0.38857 -0.38329 -0.37810 -0.37350 -0.36805 -0.35856 -0.35351 -0.33728 -0.33370 -0.32785 -0.32465 -0.31760 -0.31378 -0.31058 -0.30473 -0.29451 -0.28910 -0.26722 -0.26252 -0.22818 -0.21851 -0.21510 -0.20367 -0.15455</array>
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="228">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="228">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  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|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="228">1.13240 0.85943 0.95041 0.90697 1.35144 1.08099 0.99209 0.56520 0.38745 0.21156 1.15909 0.83117 0.80630 0.72857 0.93774 0.96570 1.18884 0.04490 0.11572 0.39130 1.17440 0.81390 0.73349 0.65221 0.88848 0.79368 0.88147 0.11577 0.08935 0.19979 1.17437 0.81364 0.75052 0.44721 0.92351 0.89904 0.77053 -0.09527 -0.09823 0.19036 1.17428 0.81377 0.74724 0.45334 0.90250 0.91386 0.81324 -0.05829 -0.14934 0.20452 1.17436 0.81374 0.75120 0.42561 0.91769 0.89601 0.78258 -0.07383 -0.07240 0.19573 1.17437 0.81372 0.75422 0.45181 0.91426 0.91661 0.77220 -0.06577 -0.12109 0.19998 1.17442 0.81407 0.76570 0.31208 0.83373 0.93358 0.79590 -0.10078 -0.19540 0.18075 1.17426 0.81393 0.73857 0.59506 0.91725 0.91982 0.81239 0.14170 0.20424 0.27021 1.17436 0.81398 0.74713 0.56588 0.91873 0.93078 0.76767 0.10865 0.15714 0.24258 1.17431 0.81409 0.74463 0.53930 0.92313 0.89742 0.81290 0.09099 0.11680 0.27662 1.17437 0.81402 0.75020 0.56725 0.91999 0.93473 0.76240 0.04886 0.19455 0.23881 1.17435 0.81405 0.74808 0.54947 0.91305 0.92830 0.77955 0.05900 0.18964 0.24869 1.17432 0.81428 0.73328 0.63607 0.87229 0.85834 0.90169 0.15005 0.11577 0.14039 1.17432 0.81428 0.73329 0.63677 0.92670 0.80476 0.90083 0.18834 0.07510 0.14117 1.17441 0.81417 0.75369 0.52366 0.93211 0.90043 0.77128 0.14389 -0.01298 0.24175 1.17443 0.81413 0.75583 0.52365 0.92254 0.91536 0.75980 0.06173 0.06258 0.24064 1.17426 0.81437 0.72650 0.68023 0.92098 0.89695 0.88715 0.22558 0.17965 0.15804 1.17426 0.81437 0.72649 0.68137 0.92779 0.89033 0.88737 0.23860 0.16437 0.15887 0.51205 0.24196 0.51623 0.22388 0.51684 0.24958 0.51847 0.25480 0.51512 0.22975 0.51654 0.24684 0.51643 0.26237 0.51598 0.25983 0.51661 0.26249 0.51600 0.25547 0.48776 0.17464 0.51606 0.25936 0.51636 0.26142 0.51059 0.24973 0.51018 0.27280 0.50902 0.27717 0.51074 0.24449 0.51022 0.27510 0.50894 0.27598</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="38">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="38">O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="38">-0.437937 -0.169341 -0.342535 0.224318 0.184878 0.189312 0.189698 0.485956 -0.587432 -0.426895 -0.390179 -0.405167 -0.404182 -0.396500 -0.395576 -0.242415 -0.230689 -0.663696 -0.663801 0.245990 0.259881 0.233573 0.226731 0.255131 0.236612 0.221195 0.224188 0.220904 0.228532 0.337606 0.224588 0.222226 0.239679 0.217020 0.213812 0.244766 0.214674 0.215076</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.41686319e+00 5.05343259e-01 -2.36133223e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">3.6013 1.2845 -0.6002</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.8703</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-91.2240 -111.3363 -114.9886</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-2.2637 1.1515 -2.2752</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">14.6256 -5.4866 -9.1390 -2.2637 1.1515 -2.2752</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-9.1885 50.7904 -13.3069 -8.0016 5.4500 -6.9160 -10.3852 -10.6971 -11.9433 -1.4255</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6373.1090 -1653.8375 -273.9296 -23.4459 -8.4981 -79.0371 -13.1974 -10.3565 7.6240 -1351.3206 -1284.9806 -298.8480 -49.0661 7.5285 8.9288</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">-788.1275855</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.153E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.317E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">10.873773,-4.0791756,-6.7945974,-1.6829824,0.8561265,-1.6915689</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C17H19N1O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.4168632 0.5053433 -0.2361332</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.33623027"
                        y3="-2.79602382"
                        z3="-0.28187262">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000021360 -0.000010580 -0.000080979</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000021206 0.000009123 -0.000088269</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000033019 0.000103023 0.000143486</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000018799 -0.000068295 -0.000019561</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000000772 0.000060816 -0.000014363</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000016381 -0.000096835 -0.000005568</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000016465 0.000055187 -0.000024500</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000073357 0.000098609 0.000036495</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000024622 -0.000036029 -0.000015807</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000040815 -0.000022558 0.000000775</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000078553 -0.000033195 0.000010756</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000012824 0.000019799 0.000008977</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000054537 0.000007018 0.000002338</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000002461 -0.000023613 0.000049124</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000030021 -0.000016756 0.000020643</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000003685 0.000023616 -0.000015283</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000035853 -0.000019318 0.000012844</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000002307 -0.000030333 -0.000043876</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000015759 0.000034600 0.000046781</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000006341 -0.000037172 -0.000037724</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000001733 0.000005956 -0.000001894</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000013937 0.000003281 -0.000005937</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000024884 -0.000007261 -0.000008393</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000000253 -0.000005956 0.000005802</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000008174 0.000004626 -0.000008602</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000019334 -0.000009562 -0.000014023</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000005488 0.000004602 0.000000041</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000011082 0.000004207 0.000006091</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000016202 0.000000765 0.000004298</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000022961 -0.000015057 0.000037962</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000009768 0.000006287 0.000001588</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000007148 -0.000000974 -0.000004158</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000010709 0.000008041 0.000001969</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000005186 0.000001654 0.000020244</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000005042 0.000005730 0.000002816</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000017985 -0.000006259 -0.000003293</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000003300 -0.000003715 -0.000017548</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000001680 -0.000013473 -0.000003251</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="3.43375426"
                        y3="0.0099771"
                        z3="0.03966872"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.39501803"
                        y3="-1.55857111"
                        z3="0.52614581"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.25109284"
                        y3="-0.57172646"
                        z3="0.26726594"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.77712767"
                        y3="0.72023962"
                        z3="-0.02479421"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.6372044"
                        y3="-0.69605176"
                        z3="0.28486001"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.25168493"
                        y3="0.64737672"
                        z3="-0.01411999"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.05006264"
                        y3="0.23594453"
                        z3="0.02590541"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.12159349"
                        y3="-0.82932606"
                        z3="0.29105315"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.12149436"
                        y3="1.77633323"
                        z3="-0.28147786"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.51081743"
                        y3="1.53892982"
                        z3="-0.25047479"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.98789835"
                        y3="-1.07073338"
                        z3="0.33332559"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.23928782"
                        y3="1.62745953"
                        z3="-0.25578075"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.39540482"
                        y3="1.05714415"
                        z3="-0.35539467"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.00252613"
                        y3="-1.28625762"
                        z3="0.45874462"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.98017857"
                        y3="-0.08618019"
                        z3="0.08135093"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.60383025"
                        y3="1.24921732"
                        z3="-0.20521386"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.80638481"
                        y3="1.99527294"
                        z3="0.80531664"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.11863686"
                        y3="-2.3174649"
                        z3="-0.68948849"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.36645389"
                        y3="-1.9491155"
                        z3="1.56020691"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.46785872"
                        y3="-1.84788817"
                        z3="0.48680064"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.24236695"
                        y3="2.7873096"
                        z3="-0.49896411"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.18402018"
                        y3="2.38157345"
                        z3="-0.43089263"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.26985879"
                        y3="-2.10630754"
                        z3="0.55410681"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.96352945"
                        y3="2.66372274"
                        z3="-0.48215994"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.29696387"
                        y3="0.55461046"
                        z3="-0.75491082"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.9776066"
                        y3="1.64494456"
                        z3="-1.19371765"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.00769207"
                        y3="-1.09278936"
                        z3="0.87977664"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.40007626"
                        y3="-1.70357965"
                        z3="1.28676657"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.3878223"
                        y3="-2.53658774"
                        z3="-1.23797506"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-6.04115474"
                        y3="-0.35827462"
                        z3="0.11042751"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.38035742"
                        y3="1.9999431"
                        z3="-0.39295586"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.92949559"
                        y3="2.52019575"
                        z3="1.22206899"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.27602012"
                        y3="1.4207594"
                        z3="1.62423332"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.53340616"
                        y3="2.75214702"
                        z3="0.45594337"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.12820911"
                        y3="-2.55067867"
                        z3="-1.11690649"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.75591478"
                        y3="-1.92670226"
                        z3="-1.50347715"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.56835742"
                        y3="-3.25874221"
                        z3="-0.32199164"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a30" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">234.18799999999987</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H19NO/c1-3-18(4-2)12-9-10-14-13-7-5-6-8-15(13)17(19)16(14)11-12/h5-11,17,19H,3-4H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,14,15,17,16,13,12,11,10,9,8,7,5,6,4,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:38ONCC3C3C3C3C3C3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s3;s5s6;s2;s4s8;s5;s8s10;s6;s7;s2;s2;s12;s13s16;s14;s15;s3;s9;s10;s11;s12;s13;s14;s14;s15;s15;s1;s16;s17;s18;s18;s18;s19;s19;s19;/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-KIMIK2034</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000224125</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">2-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">108</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C17H19NO)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.33623"
                        y3="-2.79602"
                        z3="-0.28187"/>
                  <atom elementType="N"
                        id="a2"
                        x3="3.43375"
                        y3="0.00998"
                        z3="0.03967"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.39502"
                        y3="-1.55857"
                        z3="0.52615"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.25109"
                        y3="-0.57173"
                        z3="0.26727"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.77713"
                        y3="0.72024"
                        z3="-0.02479"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.6372"
                        y3="-0.69605"
                        z3="0.28486"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.25169"
                        y3="0.64738"
                        z3="-0.01412"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.05006"
                        y3="0.23595"
                        z3="0.02591"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.12159"
                        y3="-0.82933"
                        z3="0.29105"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.12149"
                        y3="1.77633"
                        z3="-0.28148"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.51082"
                        y3="1.53893"
                        z3="-0.25048"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.9879"
                        y3="-1.07073"
                        z3="0.33333"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.23929"
                        y3="1.62746"
                        z3="-0.25578"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.39541"
                        y3="1.05714"
                        z3="-0.3554"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.00253"
                        y3="-1.28626"
                        z3="0.45875"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.98018"
                        y3="-0.08618"
                        z3="0.08135"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.60383"
                        y3="1.24922"
                        z3="-0.20521"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.80639"
                        y3="1.99527"
                        z3="0.80532"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.11864"
                        y3="-2.31747"
                        z3="-0.68949"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.36645"
                        y3="-1.94912"
                        z3="1.56021"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.46786"
                        y3="-1.84789"
                        z3="0.4868"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.24237"
                        y3="2.78731"
                        z3="-0.49896"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.18402"
                        y3="2.38157"
                        z3="-0.43089"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.26986"
                        y3="-2.10631"
                        z3="0.55411"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.96353"
                        y3="2.66372"
                        z3="-0.48216"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.29696"
                        y3="0.55461"
                        z3="-0.75491"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.97761"
                        y3="1.64495"
                        z3="-1.19372"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.00769"
                        y3="-1.09279"
                        z3="0.87978"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.40008"
                        y3="-1.70358"
                        z3="1.28677"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.38782"
                        y3="-2.53659"
                        z3="-1.23798"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-6.04115"
                        y3="-0.35828"
                        z3="0.11043"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.38036"
                        y3="1.99994"
                        z3="-0.39296"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.9295"
                        y3="2.5202"
                        z3="1.22207"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.27602"
                        y3="1.42076"
                        z3="1.62423"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.53341"
                        y3="2.75215"
                        z3="0.45594"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.12821"
                        y3="-2.55068"
                        z3="-1.11691"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.75591"
                        y3="-1.9267"
                        z3="-1.50348"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.56836"
                        y3="-3.25874"
                        z3="-0.32199"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a30" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
               </bondArray>
               <formula concise="C17H19NO"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">234.18799999999987</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/C17H19NO/c1-3-18(4-2)12-9-10-14-13-7-5-6-8-15(13)17(19)16(14)11-12/h5-11,17,19H,3-4H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,14,15,17,16,13,12,11,10,9,8,7,5,6,4,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:38ONCC3C3C3C3C3C3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s3;s5s6;s2;s4s8;s5;s8s10;s6;s7;s2;s2;s12;s13s16;s14;s15;s3;s9;s10;s11;s12;s13;s14;s14;s15;s15;s1;s16;s17;s18;s18;s18;s19;s19;s19;/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-12255.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=000224125-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">000224125</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="38">0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000135 0.000034 0.009791 0.002946</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">-5.877093e-07</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">1348.9252114185</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">228</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">532</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">228</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">68</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">68</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.33623"
                                 y3="-2.796024"
                                 z3="-0.281873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="3.433754"
                                 y3="0.009977"
                                 z3="0.039669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.395018"
                                 y3="-1.558571"
                                 z3="0.526146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.251093"
                                 y3="-0.571726"
                                 z3="0.267266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.777128"
                                 y3="0.72024"
                                 z3="-0.024794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.637204"
                                 y3="-0.696052"
                                 z3="0.28486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.251685"
                                 y3="0.647377"
                                 z3="-0.01412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.050063"
                                 y3="0.235945"
                                 z3="0.025905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.121593"
                                 y3="-0.829326"
                                 z3="0.291053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.121494"
                                 y3="1.776333"
                                 z3="-0.281478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.510817"
                                 y3="1.53893"
                                 z3="-0.250475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.987898"
                                 y3="-1.070733"
                                 z3="0.333326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.239288"
                                 y3="1.62746"
                                 z3="-0.255781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.395405"
                                 y3="1.057144"
                                 z3="-0.355395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.002526"
                                 y3="-1.286258"
                                 z3="0.458745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.980179"
                                 y3="-0.08618"
                                 z3="0.081351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.60383"
                                 y3="1.249217"
                                 z3="-0.205214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.806385"
                                 y3="1.995273"
                                 z3="0.805317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.118637"
                                 y3="-2.317465"
                                 z3="-0.689488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.366454"
                                 y3="-1.949115"
                                 z3="1.560207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.467859"
                                 y3="-1.847888"
                                 z3="0.486801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.242367"
                                 y3="2.78731"
                                 z3="-0.498964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.18402"
                                 y3="2.381573"
                                 z3="-0.430893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.269859"
                                 y3="-2.106308"
                                 z3="0.554107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.963529"
                                 y3="2.663723"
                                 z3="-0.48216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.296964"
                                 y3="0.55461"
                                 z3="-0.754911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.977607"
                                 y3="1.644945"
                                 z3="-1.193718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.007692"
                                 y3="-1.092789"
                                 z3="0.879777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.400076"
                                 y3="-1.70358"
                                 z3="1.286767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.387822"
                                 y3="-2.536588"
                                 z3="-1.237975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-6.041155"
                                 y3="-0.358275"
                                 z3="0.110428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.380357"
                                 y3="1.999943"
                                 z3="-0.392956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.929496"
                                 y3="2.520196"
                                 z3="1.222069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.27602"
                                 y3="1.420759"
                                 z3="1.624233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.533406"
                                 y3="2.752147"
                                 z3="0.455943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.128209"
                                 y3="-2.550679"
                                 z3="-1.116906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.755915"
                                 y3="-1.926702"
                                 z3="-1.503477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.568357"
                                 y3="-3.258742"
                                 z3="-0.321992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a30" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                        </bondArray>
                        <formula concise="C17H19NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">234.18799999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H19NO/c1-3-18(4-2)12-9-10-14-13-7-5-6-8-15(13)17(19)16(14)11-12/h5-11,17,19H,3-4H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,14,15,17,16,13,12,11,10,9,8,7,5,6,4,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:38ONCC3C3C3C3C3C3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s3;s5s6;s2;s4s8;s5;s8s10;s6;s7;s2;s2;s12;s13s16;s14;s15;s3;s9;s10;s11;s12;s13;s14;s14;s15;s15;s1;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="741">0.000000 5.543445 0.000000 1.479067 5.100396 0.000000 2.535070 3.737416 1.532790 0.000000 3.569705 4.270850 2.424521 1.425198 0.000000 2.534483 6.116791 1.531399 2.389413 2.358315 0.000000 3.573060 5.721310 2.427339 2.359610 1.476395 1.429271 0.000000 4.555715 1.402088 3.916518 2.450695 2.868819 4.786037 4.321564 0.000000 3.199537 2.472592 2.630665 1.396850 2.471043 3.761164 3.694968 1.437763 0.000000 4.799105 3.767521 3.751486 2.439943 1.410227 3.747511 2.641591 2.487299 2.849114 0.000000 5.186375 2.473776 4.317584 2.797723 2.440467 4.742131 3.873907 1.436991 2.460363 1.409801 0.000000 3.222800 7.505670 2.645410 3.770555 3.693897 1.402537 2.467196 6.185377 5.115365 5.036951 6.114494 0.000000 4.815550 6.872629 3.763447 3.746906 2.634129 2.460387 1.412205 5.476577 5.035088 3.364176 4.750933 2.861417 0.000000 6.906805 1.475604 6.414677 4.962950 5.194025 7.276071 6.668447 2.514038 3.833342 4.334629 2.926427 8.676518 7.656613 0.000000 5.597341 1.476263 5.404829 4.317464 5.206240 6.668178 6.563360 2.513278 2.921760 4.998980 3.833183 7.994314 7.838633 2.511715 0.000000 4.555606 8.414586 3.901174 4.757581 4.281030 2.429587 2.826995 7.037836 6.150436 5.443130 6.699561 1.420372 2.465952 9.455132 9.070369 0.000000 5.200679 8.136242 4.326088 4.741876 3.867301 2.809246 2.435429 6.734570 6.111227 4.755245 6.121674 2.459993 1.416898 9.002537 8.996602 1.416702 0.000000 7.865763 2.532140 7.152981 5.697110 5.787090 7.932284 7.232196 3.361552 4.671244 4.814277 3.490518 9.325373 8.123673 1.547980 3.396284 10.031620 9.493678 0.000000 5.490969 2.533322 5.696848 4.801825 5.799826 7.015677 7.058853 3.363137 3.486874 5.736097 4.676028 8.265373 8.360000 3.402382 1.547678 9.400068 9.435951 4.615967 0.000000 2.027665 5.402969 1.105723 2.193838 3.159903 2.193509 3.162896 4.336030 3.009162 4.414154 4.870700 3.024692 4.426873 6.775407 5.520738 4.326263 4.881254 7.364238 5.939952 0.000000 3.058224 2.741593 2.877728 2.152111 3.449200 4.268378 4.506914 2.212181 1.093474 3.941818 3.466404 5.512967 5.898025 4.209398 2.596296 6.696656 6.851011 5.100696 2.937819 3.032454 0.000000 5.693618 4.638703 4.611522 3.445331 2.187141 4.299237 2.975188 3.469897 3.945196 1.096252 2.166530 5.441158 3.222720 4.952072 5.960728 5.571407 4.634046 5.274312 6.716650 5.285592 5.038022 0.000000 6.262737 2.721715 5.408343 3.890909 3.419553 5.764398 4.780859 2.197801 3.458299 2.154682 1.093526 7.113018 5.478286 2.578766 4.189440 7.594600 6.885352 2.924763 5.088278 5.943501 4.386729 2.461018 0.000000 3.127419 8.005558 2.926689 4.311345 4.530306 2.174139 3.461024 6.760663 5.546858 5.920902 6.881230 1.095747 3.957148 9.269381 8.313479 2.192936 3.456538 9.963146 8.482805 3.076801 5.743929 6.424729 7.922364 0.000000 5.700619 6.945495 4.615699 4.288016 2.960854 3.461632 2.188935 5.593598 5.430237 3.216380 4.619373 3.957336 1.095961 7.533331 8.063100 3.456355 2.183601 7.904175 8.660964 5.291520 6.397712 2.724019 5.155531 5.053073 0.000000 7.446461 2.097507 7.133671 5.752775 6.120057 8.099154 7.585478 3.354637 4.521398 5.338749 3.944395 9.488660 8.617873 1.106780 2.556819 10.331003 9.940340 2.179562 3.105084 7.485289 4.687845 5.977846 3.623976 10.015893 8.529859 0.000000 6.985022 2.118995 6.487337 4.992996 4.982867 7.170926 6.417996 2.681079 4.059973 3.964726 2.643104 8.553130 7.277610 1.105826 3.364997 9.212194 8.647242 2.192201 3.996853 7.004310 4.617668 4.426721 2.083621 9.227540 7.051496 1.766942 0.000000 6.670516 2.097416 6.429363 5.319915 6.129394 7.678266 7.518363 3.352939 3.939261 5.784056 4.520127 9.012199 8.757964 2.553969 1.106823 10.070169 9.952063 3.095512 2.180102 6.467304 3.640745 6.672272 4.664994 9.338428 8.916648 2.338762 3.585477 0.000000 5.107510 2.119591 4.857211 3.956199 5.004411 6.202232 6.257932 2.678445 2.635764 5.031728 4.055402 7.476076 7.586596 3.362882 1.105769 8.619610 8.660689 3.986353 2.190609 4.780676 2.096243 6.051803 4.595392 7.715367 7.918201 3.586928 4.207014 1.767240 0.000000 0.992018 5.600443 2.017100 2.723708 3.528694 2.695840 3.518766 4.593842 3.398505 4.668427 5.097756 3.373146 4.661752 6.865826 5.787749 4.544244 5.073620 7.942355 5.538045 2.859266 3.406475 5.495643 6.131700 3.420941 5.486105 7.380733 6.802573 6.889995 5.476513 0.000000 5.313458 9.482327 4.816650 5.796117 5.375078 3.425113 3.922618 8.113449 7.180493 6.533635 7.794993 2.184753 3.453652 10.542399 10.092473 1.095697 2.179349 11.121654 10.377845 5.146403 7.664587 6.625104 8.686386 2.527837 4.353782 11.407678 10.299965 11.099929 9.608874 5.311944 0.000000 6.274440 9.046308 5.421319 5.775701 4.791962 3.905472 3.429510 7.648416 7.123762 5.507522 6.908047 3.448982 2.177553 9.821192 9.978126 2.176469 1.096280 10.256978 10.438335 5.959977 7.904292 5.199050 7.574093 4.357916 2.507911 10.780778 9.398869 10.913130 9.676443 6.102008 2.500248 0.000000 7.632294 2.818693 6.743226 5.286677 5.191033 7.371849 6.575912 3.190749 4.468826 4.161113 2.996878 8.738980 7.373770 2.201360 3.882923 9.352900 8.744723 1.103703 5.205073 6.938023 5.067587 4.520812 2.407942 9.438227 7.102027 3.105148 2.569904 3.785939 4.257318 7.739299 10.437204 9.463209 0.000000 8.070709 2.809821 7.388163 6.029953 6.312735 8.300236 7.742652 3.790150 4.909126 5.507023 4.207760 9.679574 8.722823 2.196958 3.210621 10.480504 10.049266 1.105100 4.546115 7.448665 5.145862 6.068610 3.834993 10.232750 8.594883 2.531991 3.110785 2.635173 3.659856 8.261938 11.555735 10.861072 1.784271 0.000000 8.861065 3.478695 8.160287 6.674141 6.646999 8.870074 8.078283 4.318551 5.684913 5.548405 4.260533 10.260832 8.873085 2.196896 4.318833 10.896416 10.269347 1.106110 5.386516 8.421955 6.139214 5.854284 3.484565 10.941582 8.549021 2.520167 2.523448 3.903786 5.009478 8.873752 11.990186 10.972541 1.792562 1.789900 0.000000 4.548482 2.826302 4.913602 4.153537 5.209921 6.216476 6.355073 3.199014 2.995315 5.334914 4.482361 7.411639 7.664424 3.898983 2.201333 8.558945 8.663418 5.213146 1.103641 5.266005 2.412997 6.343245 5.068453 7.597444 8.043765 3.804912 4.281429 3.105582 2.563032 4.517676 9.507377 9.676154 5.641510 5.281975 6.031483 0.000000 6.273936 2.807158 6.487593 5.481024 6.309308 7.705249 7.612524 3.786514 4.199151 6.056699 4.910324 8.975566 8.838104 3.217359 2.197289 10.034477 9.968790 4.551370 1.105168 6.846171 3.844311 6.943614 5.130917 9.259077 9.039077 2.647639 3.668566 2.537460 3.110232 6.179640 11.029115 10.926839 5.280764 4.610702 5.131807 1.785556 0.000000 5.922826 3.478886 6.258735 5.549268 6.670445 7.671751 7.865464 4.321536 4.261229 6.717754 5.689580 8.855864 9.210791 4.319479 2.195543 10.069875 10.220780 5.378862 1.106031 6.362372 3.501106 7.728462 6.124547 8.955988 9.582826 3.906397 5.015480 2.515674 2.524186 6.069316 11.007336 11.253253 6.015679 5.117256 6.137368 1.790885 1.790367 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C17H19NO</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.584236"
                                 y3="2.713735"
                                 z3="-0.295169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-3.226787"
                                 y3="-0.024819"
                                 z3="-0.00507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.621925"
                                 y3="1.472178"
                                 z3="0.507798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.465049"
                                 y3="0.502956"
                                 z3="0.240044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.973708"
                                 y3="-0.795189"
                                 z3="-0.055374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.852604"
                                 y3="0.592935"
                                 z3="0.267908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.449101"
                                 y3="-0.743551"
                                 z3="-0.038371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.846433"
                                 y3="-0.27057"
                                 z3="-0.01415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.903889"
                                 y3="0.780136"
                                 z3="0.259327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.061105"
                                 y3="-1.837183"
                                 z3="-0.320226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.324787"
                                 y3="-1.579989"
                                 z3="-0.293882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.20832"
                                 y3="0.947978"
                                 z3="0.323484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.423541"
                                 y3="-1.736687"
                                 z3="-0.280177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.201711"
                                 y3="-1.0564"
                                 z3="-0.408519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.778643"
                                 y3="1.277674"
                                 z3="0.417206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="5.187415"
                                 y3="-0.049652"
                                 z3="0.071364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.793145"
                                 y3="-1.37829"
                                 z3="-0.222428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.630906"
                                 y3="-1.993406"
                                 z3="0.746494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.875197"
                                 y3="2.315263"
                                 z3="-0.727083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.594682"
                                 y3="1.858739"
                                 z3="1.54339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.236321"
                                 y3="1.802732"
                                 z3="0.458003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.411329"
                                 y3="-2.852356"
                                 z3="-0.540535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.009252"
                                 y3="-2.412114"
                                 z3="-0.480638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.504185"
                                 y3="1.97846"
                                 z3="0.549829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.13389"
                                 y3="-2.767923"
                                 z3="-0.512097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.094308"
                                 y3="-0.539298"
                                 z3="-0.809564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.788916"
                                 y3="-1.646608"
                                 z3="-1.247629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.788216"
                                 y3="1.096888"
                                 z3="0.833303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.173706"
                                 y3="1.682817"
                                 z3="1.249452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.636063"
                                 y3="2.457609"
                                 z3="-1.25215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="6.252054"
                                 y3="0.207057"
                                 z3="0.105932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.559598"
                                 y3="-2.139292"
                                 z3="-0.410199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.763368"
                                 y3="-2.532613"
                                 z3="1.164579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.095642"
                                 y3="-1.415658"
                                 z3="1.56593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.367252"
                                 y3="-2.738287"
                                 z3="0.390931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.879765"
                                 y3="2.536028"
                                 z3="-1.149456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.514636"
                                 y3="1.937117"
                                 z3="-1.545325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.312891"
                                 y3="3.261345"
                                 z3="-0.357414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a30" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                        </bondArray>
                        <formula concise="C17H19NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">234.18799999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H19NO/c1-3-18(4-2)12-9-10-14-13-7-5-6-8-15(13)17(19)16(14)11-12/h5-11,17,19H,3-4H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,14,15,17,16,13,12,11,10,9,8,7,5,6,4,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:38ONCC3C3C3C3C3C3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s3;s5s6;s2;s4s8;s5;s8s10;s6;s7;s2;s2;s12;s13s16;s14;s15;s3;s9;s10;s11;s12;s13;s14;s14;s15;s15;s1;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8521856 0.1948780 0.1634261</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= 11628 NPrTT= 59109 LenC2= 10247 LenP2D= 33064.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 228 RedAO= T EigKep= 2.93D-04 NBF= 228</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 221 221 221 221 221 MxSgAt= 38 MxSgA2= 38.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-787.812598926494</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-787.916498423166</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.103899496672</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-788.100758477185</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.184260054019</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-788.114310145889</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.013551668704</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-788.125735958044</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011425812155</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-788.127301130894</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001565172850</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-788.127378856149</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000077725255</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-788.127391964478</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013108329</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-788.127394196540</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002232062</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-788.127592394489</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000198197949</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-788.127592495323</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000100835</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-788.127592649493</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000154169</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-788.127592759082</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000109590</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-788.127592766471</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007389</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-788.127592766766</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000295</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-788.127592766829</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000064</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-788.127592766819</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000011</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">-788.127592767</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.840411712147e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.530441492930e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.609347517530e+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=346956745.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      177694 IEndB=      177694 NGot=   939524096 MDV=   598571732</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   598571732 LenY=   598519307</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  26106 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    38.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     39 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523484 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=346790245.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 0 Test12= 1.09D-14 1.00D-09 XBig12= 1.00D+03 2.03D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 114 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 1 Test12= 1.09D-14 1.00D-09 XBig12= 1.86D+02 2.80D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 2 Test12= 1.09D-14 1.00D-09 XBig12= 7.21D-01 6.67D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 3 Test12= 1.09D-14 1.00D-09 XBig12= 2.42D-04 1.08D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 4 Test12= 1.09D-14 1.00D-09 XBig12= 3.72D-08 1.86D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">8 vectors produced by pass 5 Test12= 1.09D-14 1.00D-09 XBig12= 5.29D-12 2.61D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.09D-14 1.00D-09 XBig12= 1.64D-15 3.36D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.20D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 538 with 117 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 216.70 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">349.263 -5.327 193.483 0.246 12.470 107.368</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">631.372 -11.921 392.855 2.149 47.256 178.386</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">PT3010.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat Dec  2 17:40:56 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="68">-18.75506 -14.01802 -9.95078 -9.94571 -9.93792 -9.93688 -9.90602 -9.90090 -9.90073 -9.90040 -9.89914 -9.89855 -9.89782 -9.89738 -9.89625 -9.89605 -9.89497 -9.89293 -9.89120 -0.92024 -0.86638 -0.79450 -0.75764 -0.71628 -0.70407 -0.68621 -0.66876 -0.66445 -0.63038 -0.61029 -0.58264 -0.57687 -0.54650 -0.52135 -0.51713 -0.50191 -0.47356 -0.45801 -0.44414 -0.43170 -0.41060 -0.40501 -0.40128 -0.39350 -0.38857 -0.38329 -0.37810 -0.37350 -0.36805 -0.35856 -0.35351 -0.33728 -0.33370 -0.32785 -0.32465 -0.31760 -0.31377 -0.31058 -0.30473 -0.29451 -0.28910 -0.26722 -0.26252 -0.22817 -0.21851 -0.21510 -0.20367 -0.15455</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="160">-0.05224 -0.04554 -0.02096 0.01368 0.06210 0.07217 0.07813 0.08939 0.09490 0.09665 0.10250 0.10617 0.11465 0.12338 0.12622 0.13447 0.13543 0.14188 0.14580 0.14846 0.15204 0.15454 0.16091 0.16529 0.17440 0.17849 0.18593 0.18990 0.19562 0.19868 0.20476 0.21500 0.22254 0.23240 0.23384 0.23781 0.24394 0.24856 0.26523 0.26795 0.27540 0.27749 0.28449 0.28533 0.28670 0.29631 0.30487 0.31407 0.31868 0.33667 0.33831 0.33985 0.34929 0.35238 0.35678 0.36177 0.36552 0.37097 0.37270 0.37772 0.38692 0.39816 0.40055 0.40735 0.41245 0.42047 0.42275 0.42695 0.43362 0.44153 0.44772 0.45433 0.46084 0.47468 0.48055 0.48454 0.49835 0.50548 0.52665 0.52837 0.54271 0.54476 0.55181 0.57377 0.57816 0.60060 0.61537 0.62387 0.64581 0.65220 0.65953 0.67632 0.70187 0.72521 0.73044 0.74109 0.77228 0.79035 0.81575 0.83078 0.84327 0.86379 0.87215 0.88224 0.88864 0.92827 0.93966 0.94787 0.95706 0.97889 0.98998 0.99700 1.01202 1.01886 1.02810 1.03466 1.06549 1.07728 1.08371 1.08851 1.10841 1.11664 1.12212 1.13847 1.15020 1.16005 1.17252 1.18925 1.20996 1.21895 1.22849 1.24217 1.29039 1.31268 1.40384 1.43042 1.45954 1.47566 1.48349 1.57819 1.66071 22.28007 22.46418 22.51304 22.52856 22.54621 22.58866 22.60748 22.61648 22.63313 22.64004 22.66315 22.68325 22.71705 22.74809 22.77490 22.80777 22.83904 31.56800 41.49980</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="38">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="38">O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="38">-0.437932 -0.169325 -0.342510 0.224310 0.184877 0.189284 0.189677 0.485947 -0.587419 -0.426907 -0.390186 -0.405132 -0.404182 -0.396554 -0.395586 -0.242419 -0.230685 -0.663690 -0.663794 0.245990 0.259884 0.233571 0.226740 0.255127 0.236615 0.221203 0.224204 0.220905 0.228532 0.337606 0.224590 0.222226 0.239682 0.217022 0.213816 0.244766 0.214673 0.215075</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="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="19">O N C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="19">-0.100326 -0.169325 -0.096520 0.224310 0.184877 0.189284 0.189677 0.485947 -0.327535 -0.193336 -0.163446 -0.150005 -0.167567 0.048853 0.053851 -0.017828 -0.008459 0.006830 0.010720</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.42302878e+00 -4.83988925e-01 -2.44045618e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.49263030e+02 -5.32691197e+00 1.93483336e+02 2.45540681e-01 1.24701024e+01 1.07368006e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-5.5502 -0.0005 0.0003 0.0004 5.0293 9.6535 42.1927 43.5184 79.7539</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="108">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="108">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="108">42.1654 43.5003 79.7528 86.2245 91.3139 119.8154 135.6599 159.0729 168.3185 202.9531 208.8637 231.1648 267.5598 300.8049 322.2445 345.9809 357.5034 379.2255 405.3295 436.3322 455.8548 475.5029 512.4336 530.4628 544.9350 561.3981 591.5938 611.5920 655.0118 686.5609 719.6834 743.2228 756.3944 773.7226 786.7820 790.1418 812.1937 818.0262 848.2351 869.2307 878.3041 919.1291 935.7865 941.2938 946.3521 964.5503 981.7942 991.5394 1016.8686 1027.9530 1072.4831 1076.8949 1094.8128 1095.7250 1120.2512 1147.6896 1165.5264 1178.8881 1188.6899 1197.8547 1203.6018 1204.5028 1239.8739 1270.3797 1286.1766 1297.1167 1305.2643 1340.5474 1350.7778 1355.3100 1364.6968 1386.3520 1387.8624 1389.9570 1395.7893 1445.4317 1458.0587 1466.1371 1467.9035 1469.2316 1478.0403 1481.9447 1492.2939 1495.4735 1514.8252 1580.9687 1592.8789 1616.6765 1634.8635 2983.0592 2983.2488 2986.1600 2992.2446 3022.0958 3035.5232 3041.0515 3078.6956 3078.8336 3091.8602 3093.1275 3120.6885 3125.2756 3131.6771 3142.9998 3157.9021 3160.5039 3164.9518 3545.7258</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="108">4.1840 3.7643 3.3285 3.1662 3.5545 4.5838 3.2411 2.9600 4.0672 1.6369 1.0371 2.1403 3.4818 2.7920 3.5233 3.5081 1.3039 3.7792 3.2718 2.9479 3.0658 3.4716 3.8600 4.4169 3.5388 3.8061 3.8411 4.6532 4.9158 4.2708 4.9817 1.7140 4.1252 1.9549 1.1346 1.3794 1.6173 3.0028 2.4209 1.6290 1.5023 2.2125 2.5793 1.3900 1.4282 5.4860 1.3183 5.2287 2.5878 2.2739 2.1529 1.8045 1.7660 1.8871 2.1725 1.6380 1.2017 1.4538 2.0323 1.6917 2.0023 1.5116 1.6754 1.5410 1.2280 1.4863 1.8502 1.2775 1.3303 1.1934 5.4906 1.3300 1.3866 1.9655 2.3537 2.6060 2.8698 1.3937 1.1364 1.3088 1.2946 1.0686 1.1266 2.1375 1.4964 7.1490 6.6379 7.2705 7.2947 1.0359 1.0358 1.0602 1.0607 1.0835 1.1026 1.1023 1.0997 1.0994 1.1010 1.1007 1.0852 1.0890 1.0892 1.0949 1.0903 1.1001 1.0930 1.0661</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="108">0.0044 0.0042 0.0125 0.0139 0.0175 0.0388 0.0351 0.0441 0.0679 0.0397 0.0267 0.0674 0.1469 0.1488 0.2156 0.2474 0.0982 0.3202 0.3167 0.3307 0.3754 0.4625 0.5972 0.7323 0.6191 0.7068 0.7920 1.0255 1.2426 1.1861 1.5202 0.5578 1.3906 0.6895 0.4138 0.5074 0.6286 1.1839 1.0262 0.7252 0.6828 1.1013 1.3308 0.7256 0.7536 3.0071 0.7487 3.0288 1.5766 1.4157 1.4590 1.2330 1.2472 1.3349 1.6064 1.2712 0.9618 1.1904 1.6919 1.4302 1.7090 1.2921 1.5175 1.4653 1.1969 1.4734 1.8573 1.3526 1.4301 1.2915 6.0248 1.5061 1.5736 2.2373 2.7017 3.2079 3.5946 1.7651 1.4427 1.6646 1.6663 1.3827 1.4782 2.8166 2.0231 10.5279 9.9230 11.1959 11.4874 5.4311 5.4314 5.5701 5.5955 5.8304 5.9861 6.0061 6.1412 6.1403 6.2011 6.2048 6.2265 6.2671 6.2936 6.3723 6.4059 6.4746 6.4505 7.8967</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="108">1.2566 0.4762 0.2236 0.1333 0.0191 0.2690 0.7936 1.3737 0.6122 0.2440 0.4259 0.4047 1.3322 1.0064 1.7921 0.4051 100.7142 8.8047 8.9809 4.0324 4.7816 4.5093 3.8309 0.6386 7.2419 1.8331 8.9046 8.0034 3.9017 3.0722 1.7351 65.0766 5.7024 57.1932 3.6588 18.7201 29.4974 19.5185 7.4742 10.8157 1.2972 6.1576 10.2782 1.5341 2.4722 54.7822 0.0302 10.9067 5.2886 26.2102 14.0870 23.2731 17.7763 16.3446 42.1300 1.6747 3.5974 2.1240 17.7032 5.4029 57.4706 8.9405 15.2070 90.2851 5.4008 21.3329 10.5537 15.9798 111.4076 42.6997 5.4694 0.7886 35.7724 38.5616 18.5199 31.8811 42.3161 82.6857 31.3651 12.0703 28.7229 2.1583 28.5895 74.3749 107.5472 23.8858 0.2967 131.7666 233.9039 34.5051 27.7496 51.4570 65.1286 11.5616 6.4887 16.2370 9.6736 82.4898 6.2227 88.2158 6.1614 10.0740 2.3497 30.4213 14.2935 44.7800 25.4914 6.8480</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="38">8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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