<?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-KIMIK2026</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000103629</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">29-Jul-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)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,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="-1.3169"
                        y3="-0.2773"
                        z3="-0.7478"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.5751"
                        y3="-0.1383"
                        z3="1.4567"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-4.7556"
                        y3="-0.7185"
                        z3="0.5103"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.1398"
                        y3="-0.0790"
                        z3="0.0781"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.3459"
                        y3="-0.7333"
                        z3="0.1329"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.4488"
                        y3="1.3176"
                        z3="-0.1705"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.8452"
                        y3="-1.2181"
                        z3="-0.2006"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.9982"
                        y3="-0.0582"
                        z3="1.4293"/>
                  <atom elementType="C" id="a9" x3="1.6979" y3="1.7554" z3="0.3305"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.9932"
                        y3="-1.3947"
                        z3="0.5979"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.7061"
                        y3="0.9442"
                        z3="1.1222"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.3298"
                        y3="-0.4183"
                        z3="1.6914"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.7102"
                        y3="-0.3644"
                        z3="-0.4087"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.3269"
                        y3="2.2506"
                        z3="-0.9033"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.6354"
                        y3="-2.1200"
                        z3="-1.2631"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.1207"
                        y3="3.0788"
                        z3="0.0518"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.8712"
                        y3="-2.4634"
                        z3="0.3442"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.1102"
                        y3="3.5513"
                        z3="-1.1576"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.5159"
                        y3="-3.1759"
                        z3="-1.5075"/>
                  <atom elementType="C"
                        id="a20"
                        x3="1.3396"
                        y3="3.9668"
                        z3="-0.6807"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.6310"
                        y3="-3.3516"
                        z3="-0.7000"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-6.0763"
                        y3="-0.3538"
                        z3="-0.0055"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.2422"
                        y3="-1.8223"
                        z3="0.2247"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.2783"
                        y3="1.0011"
                        z3="1.4439"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.4205"
                        y3="-0.5527"
                        z3="2.3081"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.5900"
                        y3="0.8176"
                        z3="0.4806"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.0242"
                        y3="1.5594"
                        z3="1.9756"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.5206"
                        y3="-0.3445"
                        z3="2.4229"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.1869"
                        y3="-0.7940"
                        z3="2.2662"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.8497"
                        y3="-0.8642"
                        z3="-1.3761"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.7314"
                        y3="0.7121"
                        z3="-0.6241"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.3064"
                        y3="1.9829"
                        z3="-1.2931"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.2221"
                        y3="-2.0215"
                        z3="-1.9238"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.0869"
                        y3="3.4255"
                        z3="0.4161"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.7600"
                        y3="-2.6020"
                        z3="0.9554"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.5151"
                        y3="4.2333"
                        z3="-1.7260"/>
                  <atom elementType="H"
                        id="a37"
                        x3="1.3268"
                        y3="-3.8595"
                        z3="-2.3301"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.7334"
                        y3="-1.7206"
                        z3="0.6967"/>
                  <atom elementType="H"
                        id="a39"
                        x3="1.6923"
                        y3="4.9750"
                        z3="-0.8738"/>
                  <atom elementType="H"
                        id="a40"
                        x3="3.3182"
                        y3="-4.1709"
                        z3="-0.8880"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-6.8402"
                        y3="-0.6283"
                        z3="0.7282"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-6.2984"
                        y3="-0.8793"
                        z3="-0.9398"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-6.1498"
                        y3="0.7256"
                        z3="-0.1723"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a38" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
                  <bond atomRefs2="a21 a40" order="S"/>
                  <bond atomRefs2="a22 a42" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a22 a41" order="S"/>
               </bondArray>
               <formula concise="C 19 H 21 N 1 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">274.2087999999998</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/C19H21NO2/c1-20-12-16-13-21-19(22-16)17-8-4-2-6-14(17)10-11-15-7-3-5-9-18(15)19/h2-9,16,20H,10-13H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,20,21,18,19,16,17,14,15,11,12,13,8,9,10,5,6,7,4,3,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(14,15)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,17.3,18.3/rA:43OONCCC3C3CC3C3CCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s1;s4;s4;s2s5;s6;s7;s9;s10s11;s3s5;s6;s7;s9;s10;s14;s15;s16s18;s17s19;s3;s5;s8;s8;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s3;s20;s21;s22;s22;s22;/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-7152.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=000103629.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) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-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=-1,14=-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=-1,14=-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">000103629</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="43">15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="43">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 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="46">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 R41 R42 R43 R44 R45 R46</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="46">1 1 2 2 3 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="46">4 5 4 8 13 22 38 6 7 8 13 23 9 14 10 15 24 25 11 16 12 17 12 26 27 28 29 30 31 18 32 19 33 20 34 21 35 20 36 21 37 39 40 41 42 43</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="46">1.4516 1.4291 1.4469 1.4256 1.4362 1.464 1.0195 1.5358 1.5315 1.5024 1.5135 1.0978 1.4152 1.4175 1.4095 1.4094 1.0958 1.0932 1.517 1.417 1.5041 1.4062 1.5238 1.0995 1.0991 1.0933 1.0983 1.0978 1.098 1.3955 1.0877 1.3964 1.087 1.3911 1.0892 1.3917 1.0875 1.3826 1.0859 1.3879 1.0862 1.0854 1.0857 1.0942 1.0947 1.0947</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="46">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="83">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 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="83">4 4 13 13 22 1 1 1 2 2 6 1 1 1 8 8 13 4 4 9 4 4 10 2 2 2 5 5 24 6 6 11 7 7 12 9 9 9 12 12 26 10 10 10 11 11 28 3 3 3 5 5 30 6 6 18 7 7 19 9 9 20 10 10 21 14 14 20 15 15 21 16 16 18 17 17 19 3 3 3 41 41 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="83">1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="83">5 8 22 38 38 2 6 7 6 7 7 8 13 23 13 23 23 9 14 14 10 15 15 5 24 25 24 25 25 11 16 16 12 17 17 12 26 27 26 27 27 11 28 29 28 29 29 5 30 31 30 31 31 18 32 32 19 33 33 20 34 34 21 35 35 20 36 36 21 37 37 18 39 39 19 40 40 41 42 43 42 43 43</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="83">106.0717 106.2425 111.7013 110.0882 109.2027 107.0108 110.0546 108.4458 107.8662 109.6578 113.6041 102.8112 110.5327 107.4602 114.0704 110.5931 110.9078 124.2121 118.197 117.5418 120.9265 121.1593 117.914 102.8473 108.0122 110.1659 112.75 113.6392 109.136 127.2941 118.8581 113.8139 120.8497 120.103 118.9985 120.5941 106.9361 107.3534 108.2724 106.375 106.5513 111.3541 111.3828 109.4555 111.8599 107.9781 104.5091 111.5336 111.0465 110.6816 108.5976 109.0598 105.7254 122.4312 121.0707 116.497 121.4643 121.1763 117.3591 122.1547 119.7467 118.0986 120.8389 120.3808 118.7754 119.7198 120.0255 120.2546 120.0326 119.9127 120.0547 119.2798 120.2744 120.4457 119.6292 120.1493 120.2182 109.3337 111.3545 111.0934 108.0726 107.6181 109.2485</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="83">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="123">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 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="123">5 5 5 4 4 4 8 8 8 4 4 4 22 22 22 38 38 38 13 13 13 38 38 38 1 1 2 2 7 7 1 1 2 2 6 6 1 1 1 13 13 13 23 23 23 1 1 1 8 8 8 23 23 23 4 4 14 14 4 4 9 9 4 4 15 15 4 4 10 10 6 6 6 16 16 16 6 6 11 11 7 7 7 17 17 17 7 7 12 12 9 9 9 26 26 26 27 27 27 6 6 32 32 7 7 33 33 9 9 34 34 10 10 35 35 14 14 36 36 15 15 37 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="123">1 1 1 1 1 1 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 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="123">4 4 4 5 5 5 4 4 4 8 8 8 13 13 13 13 13 13 22 22 22 22 22 22 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 9 9 9 9 14 14 14 14 10 10 10 10 15 15 15 15 11 11 11 11 11 11 16 16 16 16 12 12 12 12 12 12 17 17 17 17 12 12 12 12 12 12 12 12 12 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="123">2 6 7 8 13 23 1 6 7 5 24 25 5 30 31 5 30 31 41 42 43 41 42 43 9 14 9 14 9 14 10 15 10 15 10 15 2 24 25 2 24 25 2 24 25 3 30 31 3 30 31 3 30 31 11 16 11 16 18 32 18 32 12 17 12 17 19 33 19 33 12 26 27 12 26 27 20 34 20 34 11 28 29 11 28 29 21 35 21 35 10 28 29 10 28 29 10 28 29 20 36 20 36 21 37 21 37 18 39 18 39 19 40 19 40 16 39 16 39 17 40 17 40</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="123">-12.2833 -129.2339 105.9387 31.2096 153.3377 -85.5121 -12.9916 105.3931 -130.4205 31.7138 -87.7081 153.1726 179.5586 -59.1634 57.9443 -58.9429 62.3351 179.4428 -179.2852 61.3627 -60.6564 58.7055 -60.6465 177.3343 -170.6951 11.9212 72.8889 -104.4947 -48.8852 133.7311 -170.7092 9.4323 -54.1814 125.96 66.5906 -113.2679 -39.0525 77.0227 -158.1176 -158.7573 -42.6822 82.1776 75.4133 -168.5116 -43.6518 -175.4153 61.893 -52.866 -60.161 177.1473 62.3883 65.5027 -57.1889 -171.9479 3.4139 -178.8444 -179.1867 -1.445 178.7133 -0.9034 1.1534 -178.4633 -3.917 178.6509 175.9459 -1.4861 -178.7775 1.0475 1.3599 -178.8151 -11.6442 112.4668 -133.5075 170.5177 -65.3713 48.6543 0.9736 -178.9791 179.01 -0.9428 -67.2479 58.3732 173.4391 110.2121 -124.1667 -9.1009 0.6169 179.7986 -176.8625 2.3191 62.8094 -62.5465 -177.0017 -60.668 173.9761 59.5209 -174.8544 59.7897 -54.6655 -0.3026 179.8298 179.3305 -0.5371 -0.3326 179.6529 179.836 -0.1785 -0.1039 179.8171 179.8496 -0.2295 0.4434 179.7885 -178.7512 0.5939 -0.2399 179.8393 179.6273 -0.2935 -0.5859 -179.9306 179.4286 0.0839</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="123">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">258</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">258</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">43</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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= 15225 NPrTT= 77553 LenC2= 13637 LenP2D= 43446.</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= 262 RedAO= T EigKep= 4.64D-04 NBF= 262</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262</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 30 out of a maximum of 258</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="123">0.00062 0.00159 0.00345 0.00597 0.00687 0.00941 0.00963 0.01097 0.01217 0.01327 0.01467 0.01620 0.01992 0.02031 0.02064 0.02076 0.02087 0.02108 0.02184 0.02191 0.02207 0.02216 0.02228 0.02254 0.02317 0.02872 0.03180 0.04183 0.04610 0.04711 0.05223 0.05286 0.05369 0.05699 0.05842 0.06122 0.06612 0.06960 0.07540 0.08230 0.09059 0.09185 0.09303 0.10248 0.10490 0.10978 0.11320 0.11823 0.12154 0.12468 0.13117 0.13365 0.15302 0.15458 0.15903 0.15978 0.15990 0.15999 0.16001 0.16009 0.16012 0.16030 0.16061 0.16114 0.17372 0.19578 0.21128 0.21675 0.21951 0.22003 0.22026 0.22621 0.22821 0.23129 0.23317 0.24927 0.25125 0.26431 0.29038 0.29674 0.30126 0.30682 0.31013 0.31306 0.32397 0.33274 0.33728 0.33831 0.33908 0.33968 0.33993 0.34182 0.34233 0.34288 0.34380 0.34442 0.34730 0.34922 0.35056 0.35123 0.35268 0.35296 0.35330 0.35365 0.35402 0.35993 0.36443 0.38526 0.38760 0.40552 0.40720 0.41307 0.42048 0.42959 0.44167 0.44533 0.45301 0.45651 0.46095 0.46551 0.47486 0.48742 0.52117</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.52748552D-09.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00145233 0.00000093</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000191 0.00000189</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="252">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 R41 R42 R43 R44 R45 R46 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 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 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 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="252">2.79664 2.80902 2.84670 2.79076 2.79326 2.78904 1.94472 2.91786 2.89337 2.90238 2.89457 2.09973 2.70311 2.68496 2.69013 2.67058 2.09408 2.07649 2.90096 2.68777 2.86771 2.67426 2.92372 2.09861 2.09420 2.08383 2.09024 2.11152 2.09178 2.66178 2.06452 2.67055 2.06630 2.66055 2.07479 2.67146 2.07291 2.66797 2.07058 2.66802 2.07078 2.07083 2.07121 2.08652 2.11116 2.08903 1.90222 1.85449 2.00002 1.94516 1.95197 1.82977 1.90493 1.91783 1.91373 1.88165 2.00750 1.79101 1.89318 1.89391 2.01742 1.92414 1.93532 2.14694 2.05851 2.07739 2.09778 2.09023 2.09517 1.79011 1.93984 1.86861 1.93750 1.99596 1.92648 2.22692 2.05790 1.99792 2.10263 2.07091 2.10918 2.09295 1.86665 1.87488 1.88324 1.88469 1.84742 1.95576 1.92064 1.91094 1.91232 1.88142 1.88087 1.90845 1.98718 1.89181 1.90594 1.90147 1.86710 2.12927 2.05690 2.09682 2.10578 2.06883 2.10857 2.14089 2.06174 2.08054 2.11821 2.07461 2.09037 2.08246 2.09543 2.10529 2.08973 2.09319 2.10027 2.07825 2.09795 2.10697 2.08645 2.09645 2.10028 1.91170 1.99576 1.91023 1.88784 1.87746 1.87710 -0.04775 -2.09675 1.97008 0.42867 2.57159 -1.60767 -0.37468 1.66829 -2.41747 0.63455 -1.43697 2.74108 2.98826 -1.15793 0.91752 -1.05616 1.08083 -3.12690 3.11420 0.99230 -1.11461 0.87887 -1.24303 2.93325 -3.05724 0.11308 1.23073 -1.88213 -0.89286 2.27746 -2.94882 0.18983 -0.96408 2.17457 1.17681 -1.96773 -0.64519 1.42798 -2.66151 -2.70207 -0.62891 1.56478 1.36940 -2.84062 -0.64693 3.09856 0.91370 -1.11990 -1.18553 2.91279 0.87919 1.02052 -1.16434 3.08524 0.08430 -3.09133 -3.08631 0.02124 3.09782 -0.06471 -0.01622 3.10443 -0.05195 3.12215 3.09259 -0.01649 -3.12842 0.01116 0.01024 -3.13337 -0.20915 1.93940 -2.36703 2.96550 -1.16914 0.80761 -0.01112 3.13507 3.10084 -0.03616 -1.18194 0.95041 3.01466 1.92643 -2.22440 -0.16016 0.01022 -3.13199 -3.09874 0.04223 1.09385 -1.04323 -3.08552 -1.04664 3.09946 1.05717 -3.03618 1.10992 -0.93237 -0.00008 3.13790 -3.12026 0.01772 0.00272 -3.14010 -3.13681 0.00356 -0.00501 -3.14125 3.13194 -0.00430 0.00253 3.14158 -3.13844 0.00062 0.01066 -3.13631 -3.12730 0.00892 -0.00906 3.13508 3.13376 -0.00529</array>
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                     </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">0.000020 0.000003 0.006697 0.001452</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">-8.212907e-09</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="46">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 R41 R42 R43 R44 R45 R46</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="46">1 1 2 2 3 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="46">4 5 4 8 13 22 38 6 7 8 13 23 9 14 10 15 24 25 11 16 12 17 12 26 27 28 29 30 31 18 32 19 33 20 34 21 35 20 36 21 37 39 40 41 42 43</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="46">1.4799 1.4865 1.5064 1.4768 1.4781 1.4759 1.0291 1.5441 1.5311 1.5359 1.5317 1.1111 1.4304 1.4208 1.4236 1.4132 1.1081 1.0988 1.5351 1.4223 1.5175 1.4152 1.5472 1.1105 1.1082 1.1027 1.1061 1.1174 1.1069 1.4086 1.0925 1.4132 1.0934 1.4079 1.0979 1.4137 1.0969 1.4118 1.0957 1.4119 1.0958 1.0958 1.096 1.1041 1.1172 1.1055</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="46">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="83">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 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="83">4 4 13 13 22 1 1 1 2 2 6 1 1 1 8 8 13 4 4 9 4 4 10 2 2 2 5 5 24 6 6 11 7 7 12 9 9 9 12 12 26 10 10 10 11 11 28 3 3 3 5 5 30 6 6 18 7 7 19 9 9 20 10 10 21 14 14 20 15 15 21 16 16 18 17 17 19 3 3 3 41 41 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="83">1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="83">5 8 22 38 38 2 6 7 6 7 7 8 13 23 13 23 23 9 14 14 10 15 15 5 24 25 24 25 25 11 16 16 12 17 17 12 26 27 26 27 27 11 28 29 28 29 29 5 30 31 30 31 31 18 32 32 19 33 33 20 34 34 21 35 35 20 36 36 21 37 37 18 39 39 19 40 40 41 42 43 42 43 43</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="83">108.9893 106.2547 114.5928 111.4496 111.8398 104.8381 109.1442 109.8835 109.6485 107.8107 115.0211 102.6175 108.4711 108.5133 115.5894 110.2452 110.8855 123.0105 117.9439 119.0256 120.194 119.7613 120.0445 102.5658 111.1444 107.0636 111.0108 114.3599 110.379 127.5929 117.9089 114.4727 120.472 118.6545 120.8469 119.9172 106.9513 107.4226 107.9019 107.9849 105.8493 112.0567 110.0444 109.489 109.5681 107.7974 107.766 109.3463 113.8569 108.3925 109.2023 108.946 106.9772 121.9985 117.852 120.1387 120.6523 118.5353 120.8123 122.6642 118.129 119.2063 121.3643 118.8662 119.7695 119.3161 120.0592 120.6244 119.7325 119.931 120.3364 119.0751 120.2036 120.7206 119.545 120.1177 120.3371 109.5322 114.3486 109.4479 108.1651 107.5704 107.5502</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="83">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="122">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 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="122">5 5 5 4 4 4 8 8 8 4 4 4 22 22 22 38 38 38 13 13 13 38 38 38 1 1 2 2 7 7 1 1 2 2 6 6 1 1 1 13 13 13 23 23 23 1 1 1 8 8 8 23 23 23 4 4 14 14 4 4 9 9 4 4 15 15 4 4 10 10 6 6 6 16 16 16 6 6 11 11 7 7 7 17 17 17 7 7 12 12 9 9 9 26 26 26 27 27 27 6 6 32 32 7 7 33 33 9 9 34 34 10 10 35 35 14 14 36 36 15 15 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="122">1 1 1 1 1 1 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 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="122">4 4 4 5 5 5 4 4 4 8 8 8 13 13 13 13 13 13 22 22 22 22 22 22 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 9 9 9 9 14 14 14 14 10 10 10 10 15 15 15 15 11 11 11 11 11 11 16 16 16 16 12 12 12 12 12 12 17 17 17 17 12 12 12 12 12 12 12 12 12 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="122">2 6 7 8 13 23 1 6 7 5 24 25 5 30 31 5 30 31 41 42 43 41 42 43 9 14 9 14 9 14 10 15 10 15 10 15 2 24 25 2 24 25 2 24 25 3 30 31 3 30 31 3 30 31 11 16 11 16 18 32 18 32 12 17 12 17 19 33 19 33 12 26 27 12 26 27 20 34 20 34 11 28 29 11 28 29 21 35 21 35 10 28 29 10 28 29 10 28 29 20 36 20 36 21 37 21 37 18 39 18 39 19 40 19 40 16 39 16 39 17 40 17</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="122">-2.7359 -120.1346 112.8776 24.5609 147.3413 -92.1128 -21.4675 95.586 -138.5109 36.3572 -82.3326 157.0521 171.2148 -66.3445 52.5702 -60.5134 61.9272 -179.1581 178.4303 56.8545 -63.8625 50.3555 -71.2203 168.0627 -175.1672 6.4788 70.5158 -107.8382 -51.1573 130.4887 -168.955 10.8762 -55.2376 124.5936 67.4262 -112.7426 -36.9665 81.8173 -152.4936 -154.8175 -36.0337 89.6554 78.461 -162.7553 -37.0661 177.5345 52.3512 -64.1656 -67.9261 166.8905 50.3738 58.4715 -66.7119 176.7713 4.8303 -177.1203 -176.8326 1.2168 177.4922 -3.7076 -0.9292 177.8709 -2.9766 178.8858 177.1926 -0.945 -179.245 0.6395 0.5865 -179.529 -11.9834 111.1196 -135.6211 169.9105 -66.9866 46.2727 -0.637 179.6263 177.6649 -2.0718 -67.7202 54.4546 172.7271 110.3762 -127.449 -9.1766 0.5857 -179.4499 -177.5446 2.4198 62.6732 -59.7728 -176.7873 -59.968 177.586 60.5715 -173.9602 63.5938 -53.4207 -0.0045 179.7886 -178.7778 1.0153 0.1556 -179.9142 -179.7262 0.2039 -0.2868 -179.9805 179.4472 -0.2465 0.1449 179.9994 -179.8192 0.0353 0.6108 -179.6972 -179.1811 0.5109 -0.519 179.6268 179.5512</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="122">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-1.3169"
                                 y3="-0.2773"
                                 z3="-0.7478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.5751"
                                 y3="-0.1383"
                                 z3="1.4567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-4.7556"
                                 y3="-0.7185"
                                 z3="0.5103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.1398"
                                 y3="-0.0790"
                                 z3="0.0781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.3459"
                                 y3="-0.7333"
                                 z3="0.1329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.4488"
                                 y3="1.3176"
                                 z3="-0.1705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.8452"
                                 y3="-1.2181"
                                 z3="-0.2006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.9982"
                                 y3="-0.0582"
                                 z3="1.4293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="1.6979" y3="1.7554" z3="0.3305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.9932"
                                 y3="-1.3947"
                                 z3="0.5979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.7061"
                                 y3="0.9442"
                                 z3="1.1222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.3298"
                                 y3="-0.4183"
                                 z3="1.6914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.7102"
                                 y3="-0.3644"
                                 z3="-0.4087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.3269"
                                 y3="2.2506"
                                 z3="-0.9033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.6354"
                                 y3="-2.1200"
                                 z3="-1.2631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.1207"
                                 y3="3.0788"
                                 z3="0.0518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.8712"
                                 y3="-2.4634"
                                 z3="0.3442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.1102"
                                 y3="3.5513"
                                 z3="-1.1576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.5159"
                                 y3="-3.1759"
                                 z3="-1.5075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.3396"
                                 y3="3.9668"
                                 z3="-0.6807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.6310"
                                 y3="-3.3516"
                                 z3="-0.7000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-6.0763"
                                 y3="-0.3538"
                                 z3="-0.0055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.2422"
                                 y3="-1.8223"
                                 z3="0.2247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.2783"
                                 y3="1.0011"
                                 z3="1.4439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.4205"
                                 y3="-0.5527"
                                 z3="2.3081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.5900"
                                 y3="0.8176"
                                 z3="0.4806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.0242"
                                 y3="1.5594"
                                 z3="1.9756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.5206"
                                 y3="-0.3445"
                                 z3="2.4229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.1869"
                                 y3="-0.7940"
                                 z3="2.2662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.8497"
                                 y3="-0.8642"
                                 z3="-1.3761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.7314"
                                 y3="0.7121"
                                 z3="-0.6241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.3064"
                                 y3="1.9829"
                                 z3="-1.2931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.2221"
                                 y3="-2.0215"
                                 z3="-1.9238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.0869"
                                 y3="3.4255"
                                 z3="0.4161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.7600"
                                 y3="-2.6020"
                                 z3="0.9554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.5151"
                                 y3="4.2333"
                                 z3="-1.7260">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.3268"
                                 y3="-3.8595"
                                 z3="-2.3301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.7334"
                                 y3="-1.7206"
                                 z3="0.6967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.6923"
                                 y3="4.9750"
                                 z3="-0.8738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.3182"
                                 y3="-4.1709"
                                 z3="-0.8880">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-6.8402"
                                 y3="-0.6283"
                                 z3="0.7282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-6.2984"
                                 y3="-0.8793"
                                 z3="-0.9398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-6.1498"
                                 y3="0.7256"
                                 z3="-0.1723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a38" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                           <bond atomRefs2="a22 a43" order="S"/>
                           <bond atomRefs2="a22 a41" order="S"/>
                        </bondArray>
                        <formula concise="C 19 H 21 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">274.2087999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H21NO2/c1-20-12-16-13-21-19(22-16)17-8-4-2-6-14(17)10-11-15-7-3-5-9-18(15)19/h2-9,16,20H,10-13H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,20,21,18,19,16,17,14,15,11,12,13,8,9,10,5,6,7,4,3,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(14,15)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,17.3,18.3/rA:43OONCCC3C3CC3C3CCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s1;s4;s4;s2s5;s6;s7;s9;s10s11;s3s5;s6;s7;s9;s10;s14;s15;s16s18;s17s19;s3;s5;s8;s8;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s3;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="946">0.000000 2.330109 0.000000 3.688107 4.325377 0.000000 1.451550 1.446907 4.679890 0.000000 1.429129 2.289586 2.439119 2.301736 0.000000 2.448403 2.411596 5.629829 1.535820 3.479740 0.000000 2.420580 2.435131 5.667798 1.531485 3.244899 2.566674 0.000000 2.291711 1.425616 2.980572 2.297787 1.502434 3.231098 3.476617 0.000000 3.792574 3.165589 6.913767 2.608806 4.752367 1.415246 3.138609 4.261181 0.000000 3.743829 2.985338 6.783157 2.559482 4.413781 3.214371 1.409501 4.290540 3.175191 0.000000 4.601466 3.471307 7.669156 3.199411 5.414372 2.627909 3.144565 4.819705 1.517004 2.500714 0.000000 4.389533 2.927786 7.189437 2.969307 4.938655 3.165151 2.534439 4.350857 2.641272 1.504127 1.523810 0.000000 2.418772 3.655091 1.436248 3.614718 1.513517 4.492565 4.639373 2.530404 5.855554 5.882477 6.724953 6.394914 0.000000 2.719294 3.367202 5.516086 2.534796 3.748831 1.417461 3.728201 3.683045 2.422251 4.574350 3.874070 4.573134 4.304599 0.000000 2.733597 3.576277 5.845685 2.562310 3.572101 3.611882 1.409378 4.293703 4.322869 2.415161 4.400770 3.807341 4.764071 4.489724 0.000000 4.870304 4.426151 7.868495 3.883588 5.872751 2.438543 4.489316 5.357575 1.416976 4.508512 2.458651 3.868038 6.787273 2.754792 5.564405 0.000000 4.848884 4.303572 7.825621 3.849973 5.500548 4.519834 2.439724 5.538365 4.378938 1.406189 3.499183 2.508086 6.948920 5.831457 2.774912 5.600422 0.000000 4.106425 4.573549 6.684990 3.842985 5.104470 2.465448 4.919680 4.915882 2.821434 5.575875 4.328182 5.366670 5.521686 1.395545 5.696544 2.393327 6.786394 0.000000 4.123564 4.731361 7.031504 3.853084 4.854967 4.808099 2.447612 5.540194 5.265842 2.798785 5.030618 4.301134 6.035231 5.762627 1.396401 6.474448 2.402767 6.881398 0.000000 5.007382 5.008633 7.779587 4.374117 6.027918 2.841142 5.230499 5.638584 2.457884 5.550468 3.775431 5.082957 6.658360 2.402523 6.155016 1.391121 6.689072 1.382569 7.192555 0.000000 5.003950 5.025508 7.934728 4.358060 5.684958 5.181100 2.826713 6.067116 5.292831 2.433268 4.666899 3.796546 7.015628 6.338387 2.411709 6.494279 1.391743 7.363006 1.387939 7.431491 0.000000 4.817546 5.696286 1.464003 5.943445 3.752207 6.737784 6.977983 4.333236 8.062246 8.158701 8.949137 8.575905 2.400232 6.375307 7.053222 8.886891 9.199481 7.406073 8.237825 8.609242 9.235053 0.000000 2.046695 2.670749 2.759913 2.735082 1.097771 4.154111 3.174583 2.150034 5.323112 4.273258 5.739748 5.002560 2.163722 4.639965 3.253115 6.563960 5.154818 6.026617 4.353856 6.867512 5.190559 4.112154 0.000000 2.713327 2.049216 3.156842 2.757754 2.175186 3.184892 4.169590 1.095804 4.197475 4.970039 4.995095 4.828099 2.710545 3.298266 5.055567 5.060235 6.303130 4.356174 6.368206 5.137947 6.902429 4.285011 3.075604 0.000000 3.260721 2.074153 2.951655 3.224730 2.183959 4.227808 4.171466 1.093232 5.118539 4.807754 5.470749 4.792049 3.013268 4.749183 4.954637 6.237081 5.959007 5.937873 6.077436 6.595238 6.511540 4.330956 2.446269 1.783636 0.000000 5.175465 4.383443 8.485843 3.857111 6.145006 3.246701 3.484542 5.735419 2.117083 2.730897 1.099526 2.140465 7.448550 4.394403 4.516597 2.730520 3.361583 4.718667 4.919601 4.041086 4.437987 9.749145 6.406958 5.949669 6.429898 0.000000 5.443852 4.013278 8.237792 4.036800 6.122907 3.361086 4.147095 5.304675 2.122226 3.418732 1.099068 2.115244 7.398516 4.471654 5.452846 2.612641 4.343707 4.719746 6.068774 3.960982 5.606368 9.508112 6.498963 5.358256 5.849468 1.762221 0.000000 4.255498 2.316899 6.571803 2.885395 4.510553 3.261450 2.846418 3.667583 2.969706 2.157984 2.181279 1.093318 5.948077 4.605584 4.185998 4.207282 3.261112 5.475990 4.844057 5.315299 4.475281 7.975594 4.601591 4.147375 3.948265 3.066826 2.466926 0.000000 5.443840 3.903572 8.134629 4.045484 5.930137 4.230077 3.427612 5.303496 3.530368 2.137518 2.135707 1.098256 7.410104 5.626909 4.552405 4.586821 2.565277 6.330096 4.765134 5.895927 3.955842 9.547841 5.890692 5.810936 5.612746 2.438875 2.376849 1.732963 0.000000 2.674750 4.390295 2.097710 4.061354 2.134392 4.968986 4.852745 3.456582 6.367940 6.190120 7.245021 6.913364 1.097781 4.726060 4.658962 7.296014 7.119506 5.935081 5.843876 7.123972 6.974507 2.663982 2.462635 3.728410 3.963959 7.850154 8.022358 6.598683 7.923700 0.000000 2.612283 3.874937 2.093434 3.744131 2.140523 4.248112 4.985007 2.795317 5.610440 6.221168 6.674192 6.586159 1.098043 3.746406 5.243859 6.348636 7.390246 4.806617 6.590227 6.025887 7.549805 2.649031 3.059634 2.543943 3.451952 7.405025 7.287969 6.163126 7.647552 1.750492 0.000000 2.325073 3.549041 4.737805 2.737257 3.239102 2.187140 4.008658 3.472195 3.422521 5.086396 4.797158 5.281567 3.474224 1.087671 4.539303 3.841193 6.316857 2.117781 5.884264 3.363363 6.656709 5.465348 4.202260 3.065891 4.543031 5.336541 5.442228 5.217027 6.369422 3.818539 2.818354 0.000000 2.371455 3.885721 5.308039 2.790642 3.224903 3.830634 2.180367 4.272278 4.799296 3.414587 5.162155 4.706603 4.148295 4.393545 1.086983 5.950191 3.861037 5.635032 2.127578 6.312206 3.377430 6.382222 2.955763 4.970460 4.989921 5.326700 6.210204 4.974247 5.539326 3.846921 4.634326 4.196273 0.000000 5.870166 5.214764 8.870536 4.775705 6.847710 3.427377 5.193126 6.246678 2.173909 4.946065 2.607764 4.119999 7.825868 3.843857 6.291433 1.089246 5.893288 3.369436 7.053138 2.132846 6.883503 9.920942 7.481667 5.976576 7.052460 2.656767 2.432756 4.549004 4.608367 8.350445 7.411732 4.929863 6.789287 0.000000 5.837811 5.011408 8.732762 4.726904 6.438211 5.253091 3.427473 6.312873 4.861038 2.169553 3.703250 2.712142 7.916534 6.610994 3.862278 5.981245 1.087539 7.459820 3.381009 7.189179 2.139367 10.135607 6.096578 7.048548 6.650414 3.456588 4.347351 3.502110 2.305538 8.146372 8.342611 7.193432 4.948120 6.088897 0.000000 4.684578 5.407778 6.892257 4.689516 5.610210 3.442381 5.821943 5.529238 3.907243 6.585322 5.413553 6.435018 5.751764 2.154844 6.473202 3.382438 7.784507 1.085911 7.685633 2.145597 8.275345 7.411380 6.592298 4.858421 6.542959 5.778229 5.777389 6.504898 7.410547 6.101352 4.894652 2.424429 6.264782 4.267966 8.496335 0.000000 4.724932 5.639540 7.411433 4.716198 5.415554 5.677774 3.426909 6.295919 6.224436 3.884908 6.074239 5.387052 6.424863 6.488744 2.154619 7.378600 3.389122 7.600975 1.086158 7.998228 2.148517 8.514669 4.838899 7.131988 6.818364 5.907400 7.126338 5.914710 5.829514 6.056244 7.028183 6.491745 2.437707 7.981904 4.277415 8.321715 0.000000 3.980222 4.513616 1.019530 4.917182 2.644388 6.069423 5.672604 3.283534 7.319720 6.735215 7.913809 7.250807 2.026851 6.143913 5.729254 8.392188 7.648918 7.395392 6.784552 8.433569 7.671070 2.040737 2.537559 3.740785 3.051247 8.704490 8.519058 6.632189 8.127304 2.410570 2.943900 5.423979 5.225839 9.365798 8.542929 7.688462 7.103692 0.000000 6.054570 6.059552 8.712467 5.459452 7.064361 3.926512 6.286912 6.652606 3.437469 6.544427 4.610765 6.006192 7.610027 3.391223 7.183844 2.153099 7.629097 2.147209 8.177400 1.085427 8.381147 9.460507 7.930339 6.076947 7.589142 4.766512 4.643206 6.260574 6.736081 8.066122 6.902984 4.256839 7.329286 2.451469 8.064260 2.479713 8.961182 9.412075 0.000000 6.055075 6.075958 8.891600 5.443782 6.703832 6.234733 3.912451 7.109732 6.263477 3.416257 5.529902 4.659640 8.007345 7.383945 3.397691 7.407792 2.152599 8.366380 2.149905 8.377350 1.085744 10.178688 6.137758 7.969200 7.499274 5.179968 6.412720 5.369801 4.622734 7.908938 8.579638 7.708455 4.269254 7.710997 2.460642 9.275075 2.478366 8.564082 9.289308 0.000000 5.727881 6.326317 2.097897 6.754237 4.534770 7.597612 7.763756 4.925598 8.873519 8.867542 9.682966 9.222839 3.340522 7.305678 7.878771 9.721000 9.890720 8.326665 9.017374 9.487311 9.957899 1.094171 4.777107 4.896744 4.694204 10.532854 10.180787 8.535545 10.145720 3.664262 3.645549 6.444142 7.264527 10.727442 10.784774 8.346565 9.300201 2.373335 10.332808 10.879118 0.000000 5.021415 6.248876 2.123412 6.293247 4.098080 7.137430 7.189730 4.977807 8.514465 8.448715 9.415839 9.032252 2.691834 6.742138 7.051343 9.355804 9.393593 7.794088 8.164554 9.049357 9.268439 1.094712 4.324126 5.037771 5.068888 10.132989 10.067655 8.528219 10.012823 2.487311 3.036727 5.765160 6.260535 10.414107 10.379349 7.759082 8.304107 2.415604 9.905982 10.164463 1.771658 0.000000 4.969299 5.871733 2.120180 6.068787 4.085485 6.625103 7.260082 4.518324 7.930933 8.449694 8.952680 8.757026 2.682468 6.063510 7.438160 8.601682 9.582011 6.938515 8.704448 8.176488 9.695591 1.094682 4.681746 4.204345 4.657694 9.762092 9.458910 8.167938 9.768799 3.044184 2.460277 5.127916 6.764018 9.641177 10.514217 6.816728 9.032098 2.957236 8.946957 10.683209 1.766521 1.785173 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3605720 0.2368626 0.1673596</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="74">-9.93714 -9.92112 -9.91286 -9.90862 -9.90587 -9.90224 -9.90193 -9.89285 -9.89213 -9.89158 -9.89129 -9.89118 -9.89105 -9.89066 -9.89013 -9.88951 -9.88135 -1.01740 -0.92136 -0.84606 -0.79004 -0.77474 -0.73366 -0.72174 -0.68198 -0.67844 -0.67201 -0.64617 -0.63253 -0.59245 -0.58206 -0.57713 -0.55713 -0.53458 -0.53086 -0.51391 -0.50558 -0.47317 -0.46872 -0.45051 -0.44269 -0.42703 -0.41578 -0.41233 -0.40786 -0.40502 -0.39850 -0.39502 -0.38389 -0.37818 -0.37112 -0.36917 -0.36233 -0.35170 -0.34177 -0.33716 -0.33323 -0.32933 -0.32693 -0.31394 -0.30794 -0.30508 -0.29708 -0.28686 -0.28217 -0.27928 -0.27302 -0.22666 -0.22431 -0.21673 -0.21048 -0.20893 -0.19967 -0.17655</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="183">-0.03977 -0.02949 -0.02172 -0.01819 0.04706 0.06950 0.08912 0.09442 0.09736 0.10137 0.10354 0.11120 0.11356 0.11980 0.12312 0.13399 0.13483 0.13916 0.14587 0.14829 0.15180 0.15388 0.15719 0.16535 0.17048 0.17215 0.17875 0.18072 0.18465 0.18704 0.19104 0.19571 0.19942 0.20876 0.21451 0.21591 0.22004 0.23313 0.23711 0.24363 0.25054 0.25555 0.25651 0.26286 0.26601 0.27236 0.28469 0.28849 0.28997 0.29230 0.29845 0.30708 0.31186 0.31900 0.32687 0.33516 0.33824 0.34844 0.35173 0.35533 0.35871 0.36453 0.37230 0.37553 0.37744 0.38460 0.38900 0.39386 0.39644 0.40112 0.40454 0.41265 0.41519 0.42139 0.42735 0.43106 0.43318 0.44079 0.45388 0.45663 0.46437 0.47701 0.48243 0.48633 0.49501 0.50757 0.51487 0.52436 0.53565 0.54885 0.55340 0.55639 0.56176 0.57222 0.59006 0.59861 0.62460 0.63262 0.64777 0.65464 0.66307 0.67635 0.68579 0.70133 0.71150 0.72995 0.73551 0.75014 0.77021 0.79951 0.80841 0.82818 0.83663 0.84614 0.87278 0.89097 0.90353 0.91004 0.92747 0.93895 0.94922 0.95126 0.96198 0.97576 0.99173 1.00063 1.00896 1.01082 1.01968 1.03972 1.05396 1.05797 1.06056 1.07474 1.08823 1.11369 1.12764 1.14308 1.14628 1.15530 1.16169 1.16763 1.18823 1.19758 1.20715 1.22764 1.24728 1.26983 1.27576 1.31774 1.32293 1.33358 1.34959 1.36540 1.45938 1.50633 1.50660 1.53999 1.55468 1.82212 1.90490 22.30688 22.41873 22.49323 22.55049 22.56277 22.58816 22.59584 22.60133 22.61522 22.63585 22.64839 22.68637 22.69870 22.70806 22.72617 22.74463 22.75621 22.82169 22.83302 31.49471 41.59048 41.62448</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="262">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262</array>
                     <array dataType="xsd:string"
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                  <module cmlx:templateRef="l601.grossorbpop">
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                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                                 id="a3"
                                 x3="-4.846175"
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                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                           <bond atomRefs2="a22 a43" order="S"/>
                           <bond atomRefs2="a22 a41" order="S"/>
                        </bondArray>
                        <formula concise="C 19 H 21 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">274.2087999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H21NO2/c1-20-12-16-13-21-19(22-16)17-8-4-2-6-14(17)10-11-15-7-3-5-9-18(15)19/h2-9,16,20H,10-13H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,20,21,18,19,16,17,14,15,11,12,13,8,9,10,5,6,7,4,3,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(14,15)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,17.3,18.3/rA:43OONCCC3C3CC3C3CCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s1;s4;s4;s2s5;s6;s7;s9;s10s11;s3s5;s6;s7;s9;s10;s14;s15;s16s18;s17s19;s3;s5;s8;s8;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s3;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="946">0.000000 2.366696 0.000000 3.751503 4.469609 0.000000 1.479918 1.506407 4.811781 0.000000 1.486470 2.350914 2.455848 2.414824 0.000000 2.464361 2.493518 5.628477 1.544067 3.501821 0.000000 2.464902 2.454488 5.884559 1.531103 3.434276 2.593885 0.000000 2.359218 1.476805 3.101604 2.386550 1.535873 3.236448 3.596433 0.000000 3.824164 3.213179 6.913008 2.614725 4.783817 1.430424 3.178466 4.232915 0.000000 3.791653 2.981748 7.013658 2.561867 4.594092 3.249697 1.423554 4.385420 3.215615 0.000000 4.648566 3.491432 7.751315 3.210819 5.497676 2.661183 3.190979 4.815482 1.535124 2.541650 0.000000 4.415846 2.902927 7.341996 2.963985 5.044196 3.196543 2.553514 4.370032 2.668235 1.517529 1.547167 0.000000 2.449198 3.732896 1.478131 3.675732 1.531739 4.402809 4.794905 2.595642 5.769895 6.036323 6.721464 6.460572 0.000000 2.703141 3.472453 5.410098 2.541451 3.699827 1.420822 3.731865 3.683049 2.457044 4.598325 3.921968 4.612404 4.100830 0.000000 2.752065 3.579690 6.072789 2.547464 3.767691 3.621733 1.413209 4.417989 4.368419 2.457265 4.468946 3.849323 4.951923 4.453306 0.000000 4.895023 4.472875 7.778229 3.890384 5.858769 2.444103 4.537523 5.287278 1.422308 4.563088 2.487683 3.908835 6.618660 2.785707 5.621879 0.000000 4.893886 4.297139 8.097350 3.850870 5.703779 4.558193 2.441563 5.651586 4.436695 1.415156 3.566692 2.551047 7.144217 5.849518 2.809847 5.681094 0.000000 4.104739 4.676207 6.504719 3.860020 5.035077 2.474615 4.947397 4.878713 2.861872 5.622873 4.387805 5.424468 5.257792 1.408553 5.693630 2.430504 6.835622 0.000000 4.157855 4.740725 7.311928 3.853537 5.077708 4.836090 2.455739 5.687027 5.332259 2.846502 5.120395 4.363319 6.269947 5.741993 1.413192 6.559747 2.441353 6.896254 0.000000 5.030197 5.088367 7.623481 4.394271 5.984068 2.852831 5.280370 5.574906 2.483281 5.610959 3.822049 5.138210 6.427689 2.434064 6.199018 1.407905 6.766565 1.411830 7.260527 0.000000 5.052169 5.031394 8.237848 4.364869 5.915396 5.221626 2.833915 6.211242 5.363885 2.466507 4.754536 3.856989 7.254878 6.343103 2.443258 6.589227 1.413677 7.402656 1.411854 7.514767 0.000000 4.931011 5.806128 1.475898 6.067487 3.805547 6.680168 7.218892 4.396477 7.976290 8.390425 8.954017 8.680075 2.485747 6.202327 7.361018 8.675687 9.499784 7.108678 8.617587 8.315754 9.610757 0.000000 2.119689 2.754698 2.711645 2.926323 1.111128 4.274911 3.499983 2.185080 5.477568 4.604673 5.963135 5.244828 2.189596 4.658964 3.591447 6.673644 5.519815 6.035111 4.727358 6.927988 5.582135 4.143327 0.000000 2.800929 2.142326 3.245075 2.835926 2.192563 3.155140 4.261770 1.108139 4.108469 5.027577 4.929988 4.806346 2.720322 3.287019 5.157585 4.912606 6.378842 4.278707 6.489254 5.003923 7.013830 4.273021 3.096513 0.000000 3.321995 2.083439 3.157595 3.305324 2.226778 4.237763 4.290907 1.098829 5.087182 4.902297 5.456618 4.802907 3.149613 4.759790 5.088499 6.160771 6.078156 5.908599 6.239056 6.530006 6.668077 4.464057 2.461176 1.812027 0.000000 5.237152 4.411042 8.592134 3.868932 6.260147 3.277503 3.528299 5.756922 2.141028 2.766026 1.110536 2.164097 7.470899 4.433241 4.593951 2.778901 3.426158 4.775091 5.016762 4.096612 4.527599 9.791947 6.676382 5.905743 6.443487 0.000000 5.497664 4.049960 8.303038 4.067723 6.192054 3.408954 4.209386 5.287251 2.145569 3.476407 1.108201 2.163478 7.374942 4.542647 5.533089 2.633281 4.430088 4.795581 6.173074 4.007222 5.711196 9.464855 6.702307 5.273691 5.817922 1.770206 0.000000 4.196652 2.209771 6.651613 2.815657 4.517104 3.227182 2.819830 3.602424 2.941404 2.160090 2.180033 1.102718 5.931823 4.584044 4.174730 4.191415 3.309086 5.472380 4.872140 5.310590 4.526398 7.991337 4.728510 4.053499 3.885408 3.080319 2.513577 0.000000 5.478993 3.871975 8.310458 4.048260 6.048369 4.269573 3.454688 5.323402 3.564411 2.155548 2.159478 1.106109 7.497966 5.676094 4.611868 4.639030 2.624028 6.400126 4.847963 5.962963 4.035643 9.674120 6.151513 5.786493 5.620527 2.467809 2.420440 1.784324 0.000000 2.627095 4.444591 2.183894 4.062236 2.172692 4.794771 4.978358 3.527960 6.217039 6.331020 7.203419 6.964591 1.117369 4.386574 4.833596 7.049437 7.315829 5.532713 6.084219 6.785909 7.222832 2.866724 2.567816 3.724081 4.134462 7.829438 7.964092 6.575860 8.010148 0.000000 2.716040 3.899916 2.107763 3.781906 2.161596 4.113303 5.106388 2.773185 5.442081 6.304015 6.568972 6.550980 1.106924 3.531646 5.432426 6.088048 7.518163 4.502379 6.815884 5.720262 7.748260 2.674372 3.094448 2.447833 3.474919 7.335182 7.140959 6.033207 7.622329 1.787761 0.000000 2.222187 3.625424 4.617651 2.685493 3.131258 2.159320 3.921860 3.490111 3.435715 5.031699 4.809909 5.266646 3.238800 1.092497 4.384051 3.877901 6.240434 2.173213 5.740088 3.427461 6.549007 5.328970 4.113117 3.145102 4.575091 5.332051 5.495374 5.150306 6.363904 3.393440 2.670384 0.000000 2.317508 3.838936 5.460528 2.720670 3.347300 3.775928 2.160810 4.333748 4.791209 3.438323 5.188339 4.712463 4.281014 4.281990 1.093437 5.951118 3.903130 5.560176 2.185347 6.294017 3.440220 6.650216 3.200022 5.017467 5.067417 5.376283 6.243308 4.906817 5.570549 3.973585 4.805140 3.957187 0.000000 5.897615 5.234995 8.780033 4.776102 6.835483 3.434019 5.240193 6.156353 2.168148 4.993765 2.611686 4.143562 7.662559 3.883631 6.362477 1.097931 5.978424 3.423655 7.156776 2.167071 6.992506 9.698297 7.602407 5.802363 6.947162 2.695807 2.407543 4.524493 4.642736 8.121596 7.143697 4.975774 6.810606 0.000000 5.883297 4.993223 9.001096 4.727988 6.629835 5.294757 3.433118 6.406634 4.917844 2.169047 3.762848 2.744653 8.102600 6.640622 3.906781 6.066296 1.096938 7.521602 3.435225 7.274703 2.177533 10.419808 6.449291 7.102141 6.746053 3.515228 4.426961 3.561423 2.353794 8.340311 8.445366 7.135037 5.000036 6.176939 0.000000 4.681940 5.528651 6.665205 4.716173 5.524268 3.461531 5.848502 5.507159 3.957451 6.634173 5.482832 6.501661 5.449279 2.175017 6.457143 3.430435 7.829354 1.095702 7.682688 2.184005 8.302493 7.052182 6.562782 4.812344 6.530390 5.840117 5.866918 6.512775 7.489833 5.631107 4.575880 2.505979 6.173918 4.337289 8.556507 0.000000 4.762087 5.656920 7.705283 4.724597 5.644538 5.708494 3.445837 6.455537 6.298042 3.942282 6.174052 5.458957 6.683806 6.462016 2.177906 7.471692 3.438273 7.609833 1.095811 8.069029 2.181047 8.943765 5.204135 7.270357 6.997035 6.017089 7.240174 5.949776 5.924343 6.331320 7.299269 6.333750 2.520068 8.098646 4.345641 8.306421 0.000000 4.037587 4.707148 1.029102 5.093024 2.687363 6.126683 5.948993 3.463260 7.402876 7.054045 8.097669 7.507327 2.087209 6.072589 5.996626 8.390237 8.012985 7.264030 7.116262 8.350821 8.050339 2.089830 2.501894 3.882202 3.335355 8.911722 8.697171 6.822291 8.418741 2.521877 2.981450 5.290874 5.394499 9.374525 8.915810 7.494532 7.433592 0.000000 6.088245 6.144012 8.526414 5.489946 7.016527 3.948565 6.349685 6.582429 3.469037 6.616762 4.662261 6.070057 7.359611 3.434000 7.245164 2.176091 7.722657 2.185138 8.264788 1.095835 8.483428 9.112643 7.986732 5.930827 7.512672 4.830747 4.687381 6.266195 6.812089 7.704552 6.574036 4.343728 7.330351 2.494962 8.166390 2.529812 9.052780 9.302137 0.000000 6.113226 6.087588 9.221279 5.460867 6.948105 6.286491 3.929925 7.265420 6.347436 3.455618 5.629374 4.730452 8.271991 7.398605 3.439708 7.520016 2.180534 8.417903 2.181241 8.476434 1.096036 10.595434 6.540877 8.092326 7.668893 5.282061 6.530243 5.440335 4.714286 8.191918 8.803421 7.607135 4.352763 7.840841 2.508290 9.311837 2.518920 8.972133 9.409239 0.000000 5.830018 6.453673 2.118269 6.892461 4.570774 7.581662 8.001565 5.010581 8.833435 9.107319 9.726040 9.354190 3.426087 7.191655 8.160203 9.565966 10.191483 8.100861 9.368015 9.259967 10.318134 1.104137 4.749893 4.941228 4.847652 10.608964 10.185869 8.588368 10.298699 3.846735 3.694741 6.364379 7.492811 10.558449 11.075323 8.067402 9.688263 2.385459 10.053399 11.278102 0.000000 5.181726 6.440889 2.187682 6.474969 4.251561 7.077680 7.542021 5.121972 8.440349 8.809150 9.481268 9.243777 2.803097 6.487453 7.497758 9.116058 9.852409 7.375492 8.714636 8.669643 9.821351 1.117177 4.532258 5.043981 5.317427 10.238657 10.076806 8.650147 10.265817 2.735629 3.033526 5.507787 6.664831 10.175888 10.829234 7.219998 8.918370 2.588772 9.449577 10.775576 1.798977 0.000000 5.097280 5.871255 2.118202 6.129107 4.102397 6.496822 7.428511 4.454317 7.730328 8.564431 8.809963 8.705708 2.775950 5.873618 7.715106 8.272457 9.767613 6.605019 9.043395 7.796537 9.990343 1.105465 4.681019 4.054428 4.619691 9.670294 9.238940 8.009706 9.720322 3.290414 2.502423 5.059678 7.042291 9.278999 10.661103 6.457346 9.447544 2.984312 8.507983 11.017827 1.782725 1.793027 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3602705 0.2284543 0.1646080</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= 253 253 253 253 254 MxSgAt= 43 MxSgA2= 43.</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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= 15225 NPrTT= 77553 LenC2= 13582 LenP2D= 43196.</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= 262 RedAO= T EigKep= 4.78D-04 NBF= 262</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262</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= 253 253 254 254 254 MxSgAt= 43 MxSgA2= 43.</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">-940.177297574597</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.293187193088</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.115889618492</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.505237609261</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.212050416172</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.513241667896</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008004058635</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.525934024844</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.012692356948</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.527395640959</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001461616116</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.527419759929</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000024118969</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.527427036059</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007276130</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.527178961481</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000248074578</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.527179424242</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000462761</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.527179449896</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000025654</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.527179813851</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000363955</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.527179823778</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009928</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.527179824150</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000372</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.527179824190</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000040</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.527179824189</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000002</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-940.527179824</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.370920161319e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.839465064358e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.137620740489e+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=602845135.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      227712 IEndB=      227712 NGot=   939524096 MDV=   345774554</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   345774554 LenY=   345705469</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=  34453 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">-6.98557430e-01 -3.10115894e-01 -3.14318539e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="43">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="43">8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007210092 0.013452536 -0.020664871</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020210963 -0.012068779 0.024512283</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010662305 0.003265033 0.017186900</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.032609429 0.003806434 -0.019616989</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023258314 -0.008854445 0.002971945</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007929016 0.005926376 -0.008632054</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000271769 -0.003657367 -0.002929411</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019655175 0.006551012 0.018881484</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006538756 -0.000591900 0.001386232</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004665531 0.001805649 0.010313619</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000632433 0.003189481 0.005715203</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000493674 -0.006202345 0.004241652</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014126295 0.003845511 -0.016651621</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008039042 -0.003834794 -0.001570489</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010774272 0.004156713 -0.003819699</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002027309 -0.003012560 0.003034334</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002222379 0.002947186 0.003773133</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014274284 0.000077231 -0.006402369</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005205503 -0.004426128 -0.008632819</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012914815 0.011618070 0.001714010</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010823887 -0.010554942 -0.001029473</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003885602 -0.001954749 0.008610775</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002599798 -0.010460938 0.005013164</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009703478 0.006836413 -0.002507550</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000709610 -0.001964067 0.004279450</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005858496 -0.001088163 -0.002772505</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003529713 0.005425463 0.002741943</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008432073 0.003724085 0.000623868</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006135109 -0.001942639 0.000626088</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001190151 -0.004486956 -0.015108884</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000378904 0.006258598 0.002192267</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001915253 -0.007904406 -0.000529265</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005572823 0.005327389 -0.000096598</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005276416 -0.001299370 0.003649432</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003784830 0.001546652 0.005390750</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004604721 0.003501569 -0.003618353</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001719013 -0.003632888 -0.005284660</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001116411 -0.008652676 0.006294775</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003002130 0.006645185 -0.001086025</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004556666 -0.005572860 -0.001016870</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005568835 -0.000966875 0.003990583</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006308800 -0.002347853 -0.013956361</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001123888 0.005571112 -0.001217023</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.032609429</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.008362871</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-940.546037133049</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.546083381954</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000046248906</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.546081717910</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001664044</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.546156350330</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000074632419</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.546157260719</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000910389</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.546157056146</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000204573</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.546157597642</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000541497</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.546157606183</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008540</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.546157607869</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001686</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.546157608022</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000154</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.546157608051</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000028</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.546157608068</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000017</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-940.546157608</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.357488086398e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.796249651975e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.116960043725e+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=602845135.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      227712 IEndB=      227712 NGot=   939524096 MDV=   345774554</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   345774554 LenY=   345705469</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=  34453 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="262">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262</array>
                     <array dataType="xsd:string" dictRef="x:label" size="262">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="262">-18.771594 -18.767434 -13.990576 -10.008510 -9.958592 -9.943501 -9.928721 -9.917628 -9.913739 -9.910233 -9.906343 -9.905015 -9.900152 -9.898717 -9.897601 -9.897467 -9.896619 -9.896093 -9.895787 -9.894123 -9.893904 -9.886227 -0.982481 -0.895220 -0.828214 -0.783421 -0.768780 -0.724304 -0.715565 -0.678481 -0.674834 -0.668738 -0.642268 -0.627430 -0.585507 -0.579913 -0.574330 -0.551040 -0.531777 -0.525075 -0.510365 -0.502040 -0.462188 -0.459140 -0.444358 -0.438127 -0.421118 -0.412634 -0.405269 -0.404629 -0.400216 -0.392910 -0.389736 -0.379930 -0.376309 -0.365946 -0.364250 -0.361937 -0.349991 -0.339214 -0.335240 -0.330944 -0.328749 -0.325956 -0.312867 -0.307464 -0.304797 -0.295638 -0.286355 -0.281334 -0.280580 -0.268861 -0.224600 -0.220430 -0.217657 -0.211691 -0.210517 -0.199367 -0.175631 -0.044788 -0.033578 -0.024867 -0.022595 0.035620 0.055357 0.077661 0.085105 0.091293 0.097767 0.098168 0.107230 0.111867 0.115997 0.117769 0.126107 0.127691 0.133351 0.138884 0.143511 0.146201 0.150682 0.152291 0.157460 0.163397 0.164289 0.168454 0.172064 0.176447 0.178358 0.182888 0.187615 0.194250 0.202982 0.207872 0.212480 0.219720 0.225824 0.229168 0.237069 0.244437 0.246907 0.256550 0.259985 0.260939 0.270394 0.277778 0.280549 0.283272 0.291303 0.296140 0.300782 0.311190 0.313991 0.323431 0.327789 0.335243 0.339085 0.344209 0.346460 0.347907 0.352013 0.363681 0.365676 0.369323 0.379235 0.383697 0.385525 0.389532 0.392813 0.396968 0.402383 0.408419 0.410858 0.420484 0.424787 0.425530 0.435069 0.444888 0.448177 0.453516 0.464620 0.472860 0.480383 0.496813 0.506025 0.512169 0.518854 0.523366 0.542854 0.547971 0.549863 0.555883 0.568358 0.586925 0.593921 0.613245 0.616920 0.634486 0.636547 0.646920 0.670161 0.675820 0.690829 0.713926 0.722560 0.729809 0.735218 0.766583 0.786404 0.796077 0.820074 0.829142 0.836828 0.872857 0.890756 0.897519 0.907761 0.920943 0.933185 0.946984 0.948531 0.959318 0.975980 0.980080 0.991173 1.003365 1.015058 1.022607 1.031174 1.044649 1.047828 1.054964 1.063903 1.076063 1.108839 1.119645 1.126742 1.141676 1.154482 1.156526 1.164564 1.173050 1.186007 1.208130 1.221262 1.235958 1.254524 1.261020 1.302500 1.304603 1.325627 1.344848 1.359735 1.447292 1.493047 1.500851 1.525060 1.533232 1.777825 1.879919 22.300085 22.413740 22.476119 22.541629 22.548888 22.584015 22.587898 22.596957 22.606818 22.627123 22.634756 22.677789 22.692059 22.698734 22.712745 22.730500 22.740434 22.802764 22.815224 31.483593 41.565270 41.613989</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="262">29.116411 29.116685 22.049945 15.959492 15.958376 15.957377 15.957926 15.958750 15.955305 15.953437 15.954236 15.952308 15.955522 15.955807 15.956846 15.955511 15.955770 15.954259 15.954620 15.953862 15.954181 15.955600 2.236758 2.755718 1.772515 1.480868 1.491513 1.574117 1.450904 1.594078 1.669014 1.619621 1.592166 1.611311 1.539354 1.694685 1.523922 1.418707 1.499698 1.510804 1.373394 1.593227 1.273235 1.221889 1.226869 1.186232 1.325437 1.393512 1.324295 1.267812 1.234983 1.288540 1.409273 1.265703 1.308567 1.304964 1.226963 1.277112 1.428158 1.300130 1.222723 1.348907 1.197817 1.230992 1.124345 1.279323 1.639925 1.378224 1.494107 1.494432 1.541871 2.161410 1.412869 1.996843 1.621125 1.406573 1.413287 1.548025 1.653333 1.535364 1.364609 1.447908 1.475989 1.856180 2.123706 1.524595 1.800031 1.272472 1.222121 1.414783 1.431475 1.218982 1.256485 1.370288 1.332524 1.414356 1.132808 1.431863 1.235405 1.275363 1.234868 1.164206 1.449326 1.385029 1.509803 1.701615 1.183064 1.299064 1.283900 1.484873 1.405509 1.425278 1.716159 1.502562 1.193917 1.490980 1.409852 1.226384 1.334541 1.273495 1.591870 1.353232 1.332351 1.472310 1.488194 1.427191 1.302096 1.580584 1.508297 1.391625 1.585117 1.743745 1.837290 1.526776 1.666359 1.646524 1.881417 1.741365 2.036686 2.020034 1.855572 1.622281 1.785306 1.836959 1.798905 1.824650 1.638327 1.554800 2.308358 1.687237 1.942718 2.169460 2.134854 2.015437 1.894382 1.799777 1.889369 1.968939 2.046863 1.852496 2.018089 2.023729 2.257757 2.045295 1.852198 1.713260 1.934735 1.923837 2.249281 1.964205 1.877643 1.954300 1.989197 2.303655 2.045698 1.831094 2.383321 3.189086 3.190481 1.945293 2.273889 1.940730 2.528101 2.093827 2.535941 2.304497 2.445310 2.280076 2.362473 2.367313 2.498475 2.615422 2.527563 2.712142 2.783509 3.025050 2.907702 2.734289 2.972819 2.910724 2.933660 2.853930 2.887039 2.973403 2.892015 2.896317 2.820679 2.868395 2.998498 2.799397 2.857638 2.940466 2.674214 2.830187 2.829507 2.632776 2.661098 2.776820 2.811922 2.726434 2.802714 2.763465 2.852050 2.896422 2.712640 2.837184 2.904915 3.017812 3.137954 3.061402 2.916572 2.881758 2.923167 3.206656 2.976839 3.047718 3.202090 3.251218 5.309453 5.449463 57.411920 57.406283 57.409752 57.404657 57.404635 57.404193 57.401841 57.407228 57.397988 57.393855 57.399806 57.401089 57.399428 57.388362 57.399701 57.390468 57.398077 57.385063 57.390130 80.073203 105.843233 105.840793</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.357488086398D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT14416.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-29T14:28:37.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="43">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="43">O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="43">-0.294624 -0.231556 -0.273397 -0.049428 -0.053436 0.282123 0.316358 -0.349725 0.275497 0.366510 -0.550348 -0.642060 -0.454282 -0.401523 -0.400841 -0.362965 -0.459253 -0.242424 -0.244375 -0.258613 -0.238272 -0.634601 0.219930 0.212411 0.242793 0.237144 0.228065 0.269743 0.209817 0.208969 0.223156 0.262843 0.269212 0.237936 0.242336 0.230340 0.229560 0.251978 0.232222 0.230207 0.232752 0.198214 0.231610</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">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>
                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">43  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="262">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="262">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="262">1.13239 0.85929 0.93875 0.95395 0.95342 1.33364 1.12154 0.20253 0.46223 0.37530 1.13247 0.85922 0.95038 0.92961 0.99916 1.34570 1.04315 0.24604 0.46290 0.29664 1.15934 0.83109 0.83271 0.74646 0.90550 0.97152 1.16762 0.10416 0.15800 0.43122 1.17462 0.81347 0.74330 0.72542 0.80638 0.93770 0.68739 -0.01661 0.11034 0.04810 1.17449 0.81394 0.75110 0.53528 0.79074 0.93923 0.80763 0.03571 0.13539 0.04040 1.17437 0.81372 0.75060 0.44997 0.88205 0.87185 0.83429 -0.04747 -0.09960 0.10998 1.17435 0.81372 0.75277 0.43036 0.87283 0.84884 0.87978 -0.09256 0.01809 0.00274 1.17442 0.81408 0.75159 0.60601 0.69531 0.95826 0.93558 0.05411 0.17623 0.16726 1.17442 0.81382 0.75443 0.44732 0.86397 0.90358 0.79858 -0.05401 -0.10208 0.11387 1.17440 0.81382 0.75553 0.40974 0.87130 0.86219 0.84695 -0.08219 0.00696 -0.02769 1.17427 0.81415 0.72321 0.65640 0.88704 0.87915 0.90407 0.19778 0.13769 0.17029 1.17421 0.81411 0.71541 0.72877 0.94796 0.85525 0.89056 0.21720 0.11323 0.16760 1.17433 0.81419 0.73294 0.63897 0.81637 0.93148 0.88488 0.04131 0.21560 0.16684 1.17438 0.81396 0.75312 0.55537 0.89730 0.90838 0.80949 0.24617 0.01672 0.20964 1.17438 0.81399 0.75212 0.56074 0.90152 0.84871 0.86547 0.19237 0.09875 0.18569 1.17438 0.81402 0.75102 0.55057 0.89179 0.90529 0.82017 0.19961 0.03210 0.21635 1.17439 0.81402 0.75161 0.55168 0.88688 0.86157 0.86617 0.21225 0.12416 0.19988 1.17440 0.81413 0.75246 0.53220 0.88120 0.91216 0.81797 0.08913 0.05843 0.21253 1.17440 0.81414 0.75282 0.53362 0.87322 0.86574 0.86939 0.03291 0.15586 0.17057 1.17441 0.81413 0.75448 0.53797 0.87652 0.92504 0.80441 0.05389 0.15378 0.16320 1.17442 0.81414 0.75523 0.53106 0.88318 0.86640 0.85375 0.10722 0.16915 0.08150 1.17429 0.81444 0.73399 0.68043 0.82658 0.91894 0.92898 0.11786 0.21381 0.20962 0.51669 0.26913 0.51318 0.28045 0.51361 0.24474 0.51020 0.25710 0.51291 0.26328 0.50696 0.22150 0.51514 0.28219 0.51154 0.27424 0.51379 0.27103 0.51279 0.21454 0.51252 0.21548 0.51706 0.25095 0.51694 0.24884 0.51647 0.25800 0.51631 0.25916 0.50594 0.23709 0.51651 0.25715 0.51640 0.26000 0.51271 0.26245 0.51073 0.29371 0.51295 0.25768</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="43">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="43">O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="43">-0.333034 -0.265279 -0.307618 -0.030120 -0.023901 0.260238 0.299084 -0.332851 0.286100 0.368985 -0.544045 -0.624312 -0.416906 -0.384535 -0.393749 -0.355291 -0.442601 -0.244597 -0.242683 -0.257823 -0.236052 -0.618933 0.214183 0.206370 0.241650 0.232701 0.223805 0.271548 0.202664 0.214220 0.215184 0.272667 0.271998 0.231985 0.234215 0.225530 0.224528 0.256964 0.226346 0.223603 0.224838 0.195559 0.229364</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-7.63415394e-01 -6.35899087e-02 -4.71919878e-03</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.9404 -0.1616 -0.0120</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.9472</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-107.3057 -121.6457 -132.1058</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">3.6365 6.4683 1.2089</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">13.0467 -1.2933 -11.7534 3.6365 6.4683 1.2089</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-29.5544 30.4959 1.8834 17.3726 -19.8583 9.3731 10.7885 -1.7164 -24.3112 11.7286</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4820.8180 -3053.3636 -881.8059 172.8626 53.6420 125.8679 -6.9078 -14.3035 10.2949 -1280.8239 -1065.6982 -659.9304 -10.6036 -24.8202 26.8438</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">-940.5461576</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">2.706E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">6.899E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">9.6998881,-0.9615148,-8.7383732,2.7036527,4.8090507,0.8988179</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C19H21N1O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.7634154 -0.0635899 -0.0047192</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="-1.28653689"
                        y3="-0.46799969"
                        z3="-0.75015968">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000000268 0.000010928 0.000007434</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000021488 0.000000605 0.000010509</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000002093 -0.000003843 0.000013891</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000010952 -0.000002127 -0.000006539</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000008115 -0.000003151 0.000013931</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000000473 -0.000003565 -0.000001649</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000001185 0.000000052 0.000002292</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000011948 -0.000001878 -0.000017445</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000006187 0.000001102 -0.000006768</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000009153 0.000004684 0.000007472</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000000729 0.000001591 0.000000400</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000008887 0.000009536 -0.000002851</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000012303 -0.000003890 -0.000020385</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000000832 -0.000002197 -0.000006893</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000002982 0.000000516 0.000008929</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000002592 -0.000001120 -0.000006554</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000001208 0.000006519 0.000012548</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000004622 -0.000004356 -0.000010088</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000005985 -0.000002808 0.000010341</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000000451 0.000000955 -0.000006149</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000005122 -0.000000831 0.000012393</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000000462 -0.000003884 -0.000010869</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000002492 -0.000001747 0.000002282</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000000715 0.000005145 -0.000005438</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000000442 0.000004628 -0.000000903</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000000741 0.000008000 0.000004878</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000004724 0.000007866 0.000001719</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000000837 0.000008092 0.000005388</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000002344 0.000009270 0.000008024</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000003250 -0.000008048 0.000003552</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000001075 -0.000004272 -0.000005380</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000002378 -0.000005102 -0.000004066</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000003986 -0.000004561 0.000006406</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000003135 0.000004962 -0.000005702</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000001395 0.000006325 0.000010940</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000001566 -0.000004510 -0.000010674</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000006661 -0.000005140 0.000012612</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">-0.000001969 -0.000005885 -0.000009503</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">-0.000003851 -0.000000424 -0.000011610</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">0.000005442 0.000001663 0.000015001</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">-0.000001275 -0.000003851 -0.000005763</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">0.000000559 -0.000009873 -0.000005929</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">-0.000000343 -0.000005373 -0.000009786</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.51637256"
                        y3="-0.35584182"
                        z3="1.48490563"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-4.84617472"
                        y3="-0.66062196"
                        z3="0.41845097"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.06858516"
                        y3="-0.21977065"
                        z3="0.05304174"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.40797519"
                        y3="-0.80820103"
                        z3="0.16429687"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.42164657"
                        y3="1.22186869"
                        z3="-0.20286893"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.96707343"
                        y3="-1.31396721"
                        z3="-0.21976254"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.97836395"
                        y3="-0.14720802"
                        z3="1.48241271"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.63576599"
                        y3="1.74125265"
                        z3="0.34691865"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.12304913"
                        y3="-1.42686839"
                        z3="0.60332835"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.69129251"
                        y3="0.98561581"
                        z3="1.16635899"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.37652057"
                        y3="-0.426115"
                        z3="1.71559544"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.70965287"
                        y3="-0.28064398"
                        z3="-0.44688554"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.39611525"
                        y3="2.07257905"
                        z3="-0.99425521"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.77006287"
                        y3="-2.21510725"
                        z3="-1.2904135"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.9523442"
                        y3="3.10429209"
                        z3="0.09223855"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.04716524"
                        y3="-2.46494596"
                        z3="0.33673956"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.05734606"
                        y3="3.41783981"
                        z3="-1.23824265"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.70583558"
                        y3="-3.24194488"
                        z3="-1.54934467"/>
                  <atom elementType="C"
                        id="a20"
                        x3="1.12931346"
                        y3="3.94357443"
                        z3="-0.68263043"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.84758443"
                        y3="-3.37196441"
                        z3="-0.7290785"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-6.13340595"
                        y3="-0.03996627"
                        z3="0.04953749"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.44465835"
                        y3="-1.91246824"
                        z3="0.28199606"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.22807683"
                        y3="0.93242453"
                        z3="1.48535357"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.37509311"
                        y3="-0.63417247"
                        z3="2.38402031"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.60030484"
                        y3="0.91057532"
                        z3="0.53283287"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.97145097"
                        y3="1.63120249"
                        z3="2.02241926"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.50168717"
                        y3="-0.37539006"
                        z3="2.38498307"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.24373218"
                        y3="-0.75564819"
                        z3="2.31794754"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.79844884"
                        y3="-0.65005306"
                        z3="-1.49767824"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.66190514"
                        y3="0.8241746"
                        z3="-0.49563222"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.3008445"
                        y3="1.646323"
                        z3="-1.43393622"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.12248745"
                        y3="-2.10102098"
                        z3="-1.91165639"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.88029439"
                        y3="3.50840725"
                        z3="0.51774043"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.93448884"
                        y3="-2.56074547"
                        z3="0.97451002"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.70970005"
                        y3="4.04465988"
                        z3="-1.85637989"/>
                  <atom elementType="H"
                        id="a37"
                        x3="1.54204475"
                        y3="-3.93332993"
                        z3="-2.38358793"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.92570987"
                        y3="-1.68273104"
                        z3="0.50799487"/>
                  <atom elementType="H"
                        id="a39"
                        x3="1.41254413"
                        y3="4.98828092"
                        z3="-0.85358017"/>
                  <atom elementType="H"
                        id="a40"
                        x3="3.57658114"
                        y3="-4.16850233"
                        z3="-0.91719234"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-6.92544256"
                        y3="-0.40104403"
                        z3="0.72881641"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-6.45719907"
                        y3="-0.2404859"
                        z3="-1.00071713"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-6.06218801"
                        y3="1.0562877"
                        z3="0.17286282"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a3 a38" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
                  <bond atomRefs2="a21 a40" order="S"/>
                  <bond atomRefs2="a22 a42" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a22 a41" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">274.2087999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C19H21NO2/c1-20-12-16-13-21-19(22-16)17-8-4-2-6-14(17)10-11-15-7-3-5-9-18(15)19/h2-9,16,20H,10-13H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,20,21,18,19,16,17,14,15,11,12,13,8,9,10,5,6,7,4,3,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(14,15)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,17.3,18.3/rA:43OONCCC3C3CC3C3CCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s1;s4;s4;s2s5;s6;s7;s9;s10s11;s3s5;s6;s7;s9;s10;s14;s15;s16s18;s17s19;s3;s5;s8;s8;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s3;s20;s21;s22;s22;s22;/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-KIMIK2035</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000103629</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">29-Jul-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">123</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C19H21NO2)]</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="-1.28654"
                        y3="-0.4680"
                        z3="-0.75016"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.51637"
                        y3="-0.35584"
                        z3="1.48491"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-4.84618"
                        y3="-0.66062"
                        z3="0.41845"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.06859"
                        y3="-0.21977"
                        z3="0.05304"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.40797"
                        y3="-0.8082"
                        z3="0.1643"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.42165"
                        y3="1.22187"
                        z3="-0.20287"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.96707"
                        y3="-1.31397"
                        z3="-0.21976"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.97836"
                        y3="-0.14721"
                        z3="1.48241"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.63577"
                        y3="1.74125"
                        z3="0.34692"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.12305"
                        y3="-1.42687"
                        z3="0.60333"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.69129"
                        y3="0.98562"
                        z3="1.16636"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.37652"
                        y3="-0.42612"
                        z3="1.7156"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.70965"
                        y3="-0.28064"
                        z3="-0.44689"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.39612"
                        y3="2.07258"
                        z3="-0.99426"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.77006"
                        y3="-2.21511"
                        z3="-1.29041"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.95234"
                        y3="3.10429"
                        z3="0.09224"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.04717"
                        y3="-2.46495"
                        z3="0.33674"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.05735"
                        y3="3.41784"
                        z3="-1.23824"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.70584"
                        y3="-3.24195"
                        z3="-1.54935"/>
                  <atom elementType="C"
                        id="a20"
                        x3="1.12931"
                        y3="3.94357"
                        z3="-0.68263"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.84758"
                        y3="-3.37196"
                        z3="-0.72908"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-6.13341"
                        y3="-0.03997"
                        z3="0.04954"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.44466"
                        y3="-1.91247"
                        z3="0.2820"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.22808"
                        y3="0.93243"
                        z3="1.48535"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.37509"
                        y3="-0.63417"
                        z3="2.38402"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.60031"
                        y3="0.91058"
                        z3="0.53283"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.97145"
                        y3="1.6312"
                        z3="2.02242"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.50169"
                        y3="-0.37539"
                        z3="2.38498"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.24373"
                        y3="-0.75565"
                        z3="2.31795"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.79845"
                        y3="-0.65005"
                        z3="-1.49768"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.66191"
                        y3="0.82418"
                        z3="-0.49563"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.30084"
                        y3="1.64632"
                        z3="-1.43394"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.12249"
                        y3="-2.10102"
                        z3="-1.91166"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.88029"
                        y3="3.50841"
                        z3="0.51774"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.93449"
                        y3="-2.56075"
                        z3="0.97451"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.7097"
                        y3="4.04466"
                        z3="-1.85638"/>
                  <atom elementType="H"
                        id="a37"
                        x3="1.54205"
                        y3="-3.93333"
                        z3="-2.38359"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.92571"
                        y3="-1.68273"
                        z3="0.5080"/>
                  <atom elementType="H"
                        id="a39"
                        x3="1.41254"
                        y3="4.98828"
                        z3="-0.85358"/>
                  <atom elementType="H"
                        id="a40"
                        x3="3.57658"
                        y3="-4.1685"
                        z3="-0.91719"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-6.92544"
                        y3="-0.40104"
                        z3="0.72882"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-6.4572"
                        y3="-0.24049"
                        z3="-1.00072"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-6.06219"
                        y3="1.05629"
                        z3="0.17286"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a3 a38" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
                  <bond atomRefs2="a21 a40" order="S"/>
                  <bond atomRefs2="a22 a42" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a22 a41" order="S"/>
               </bondArray>
               <formula concise="C 19 H 21 N 1 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">274.2087999999998</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/C19H21NO2/c1-20-12-16-13-21-19(22-16)17-8-4-2-6-14(17)10-11-15-7-3-5-9-18(15)19/h2-9,16,20H,10-13H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,20,21,18,19,16,17,14,15,11,12,13,8,9,10,5,6,7,4,3,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(14,15)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,17.3,18.3/rA:43OONCCC3C3CC3C3CCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s1;s4;s4;s2s5;s6;s7;s9;s10s11;s3s5;s6;s7;s9;s10;s14;s15;s16s18;s17s19;s3;s5;s8;s8;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s3;s20;s21;s22;s22;s22;/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-15009.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=000103629-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">000103629</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="43">15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="43">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 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">0.000228 0.000055 0.073791 0.026347</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.228055e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1802.9946222960</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">262</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">612</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">262</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">79</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">79</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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="-1.286537"
                                 y3="-0.4680"
                                 z3="-0.75016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.516373"
                                 y3="-0.355842"
                                 z3="1.484906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-4.846175"
                                 y3="-0.660622"
                                 z3="0.418451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.068585"
                                 y3="-0.219771"
                                 z3="0.053042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.407975"
                                 y3="-0.808201"
                                 z3="0.164297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.421647"
                                 y3="1.221869"
                                 z3="-0.202869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.967073"
                                 y3="-1.313967"
                                 z3="-0.219763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.978364"
                                 y3="-0.147208"
                                 z3="1.482413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.635766"
                                 y3="1.741253"
                                 z3="0.346919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.123049"
                                 y3="-1.426868"
                                 z3="0.603328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.691293"
                                 y3="0.985616"
                                 z3="1.166359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.376521"
                                 y3="-0.426115"
                                 z3="1.715595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.709653"
                                 y3="-0.280644"
                                 z3="-0.446886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.396115"
                                 y3="2.072579"
                                 z3="-0.994255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.770063"
                                 y3="-2.215107"
                                 z3="-1.290414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.952344"
                                 y3="3.104292"
                                 z3="0.092239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.047165"
                                 y3="-2.464946"
                                 z3="0.33674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.057346"
                                 y3="3.41784"
                                 z3="-1.238243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.705836"
                                 y3="-3.241945"
                                 z3="-1.549345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.129313"
                                 y3="3.943574"
                                 z3="-0.68263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.847584"
                                 y3="-3.371964"
                                 z3="-0.729078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-6.133406"
                                 y3="-0.039966"
                                 z3="0.049537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.444658"
                                 y3="-1.912468"
                                 z3="0.281996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.228077"
                                 y3="0.932425"
                                 z3="1.485354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.375093"
                                 y3="-0.634172"
                                 z3="2.38402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.600305"
                                 y3="0.910575"
                                 z3="0.532833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.971451"
                                 y3="1.631202"
                                 z3="2.022419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.501687"
                                 y3="-0.37539"
                                 z3="2.384983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.243732"
                                 y3="-0.755648"
                                 z3="2.317948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.798449"
                                 y3="-0.650053"
                                 z3="-1.497678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.661905"
                                 y3="0.824175"
                                 z3="-0.495632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.300844"
                                 y3="1.646323"
                                 z3="-1.433936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.122487"
                                 y3="-2.101021"
                                 z3="-1.911656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.880294"
                                 y3="3.508407"
                                 z3="0.51774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.934489"
                                 y3="-2.560745"
                                 z3="0.97451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.7097"
                                 y3="4.04466"
                                 z3="-1.85638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.542045"
                                 y3="-3.93333"
                                 z3="-2.383588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.92571"
                                 y3="-1.682731"
                                 z3="0.507995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.412544"
                                 y3="4.988281"
                                 z3="-0.85358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.576581"
                                 y3="-4.168502"
                                 z3="-0.917192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-6.925443"
                                 y3="-0.401044"
                                 z3="0.728816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-6.457199"
                                 y3="-0.240486"
                                 z3="-1.000717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-6.062188"
                                 y3="1.056288"
                                 z3="0.172863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a3 a38" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                           <bond atomRefs2="a22 a43" order="S"/>
                           <bond atomRefs2="a22 a41" order="S"/>
                        </bondArray>
                        <formula concise="C 19 H 21 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">274.2087999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H21NO2/c1-20-12-16-13-21-19(22-16)17-8-4-2-6-14(17)10-11-15-7-3-5-9-18(15)19/h2-9,16,20H,10-13H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,20,21,18,19,16,17,14,15,11,12,13,8,9,10,5,6,7,4,3,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(14,15)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,17.3,18.3/rA:43OONCCC3C3CC3C3CCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s1;s4;s4;s2s5;s6;s7;s9;s10s11;s3s5;s6;s7;s9;s10;s14;s15;s16s18;s17s19;s3;s5;s8;s8;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s3;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="946">0.000000 2.366696 0.000000 3.751503 4.469609 0.000000 1.479918 1.506408 4.811781 0.000000 1.486469 2.350914 2.455849 2.414824 0.000000 2.464361 2.493519 5.628478 1.544067 3.501822 0.000000 2.464901 2.454488 5.884559 1.531103 3.434276 2.593885 0.000000 2.359219 1.476805 3.101604 2.386550 1.535873 3.236449 3.596433 0.000000 3.824165 3.213180 6.913008 2.614726 4.783817 1.430424 3.178466 4.232915 0.000000 3.791653 2.981749 7.013658 2.561866 4.594091 3.249697 1.423554 4.385420 3.215615 0.000000 4.648567 3.491433 7.751315 3.210819 5.497676 2.661183 3.190980 4.815483 1.535124 2.541650 0.000000 4.415846 2.902928 7.341997 2.963984 5.044196 3.196543 2.553514 4.370033 2.668235 1.517528 1.547167 0.000000 2.449198 3.732896 1.478132 3.675733 1.531740 4.402809 4.794904 2.595643 5.769896 6.036323 6.721464 6.460573 0.000000 2.703142 3.472453 5.410098 2.541451 3.699827 1.420822 3.731865 3.683049 2.457044 4.598324 3.921968 4.612404 4.100830 0.000000 2.752065 3.579691 6.072790 2.547463 3.767691 3.621733 1.413209 4.417989 4.368419 2.457265 4.468947 3.849323 4.951923 4.453306 0.000000 4.895024 4.472875 7.778229 3.890384 5.858769 2.444103 4.537523 5.287277 1.422308 4.563087 2.487683 3.908834 6.618660 2.785706 5.621879 0.000000 4.893886 4.297140 8.097350 3.850869 5.703779 4.558193 2.441563 5.651585 4.436695 1.415156 3.566692 2.551046 7.144217 5.849518 2.809848 5.681094 0.000000 4.104740 4.676208 6.504719 3.860020 5.035077 2.474616 4.947397 4.878714 2.861872 5.622873 4.387806 5.424468 5.257792 1.408553 5.693630 2.430504 6.835622 0.000000 4.157856 4.740726 7.311928 3.853537 5.077708 4.836091 2.455740 5.687028 5.332259 2.846502 5.120395 4.363319 6.269947 5.741993 1.413192 6.559748 2.441354 6.896255 0.000000 5.030196 5.088366 7.623481 4.394271 5.984067 2.852830 5.280370 5.574905 2.483281 5.610958 3.822049 5.138209 6.427689 2.434063 6.199017 1.407905 6.766565 1.411829 7.260527 0.000000 5.052169 5.031394 8.237847 4.364868 5.915395 5.221625 2.833915 6.211241 5.363885 2.466507 4.754536 3.856988 7.254878 6.343103 2.443258 6.589227 1.413677 7.402655 1.411854 7.514766 0.000000 4.931011 5.806128 1.475898 6.067487 3.805547 6.680169 7.218892 4.396477 7.976291 8.390425 8.954017 8.680076 2.485747 6.202327 7.361018 8.675686 9.499784 7.108678 8.617587 8.315753 9.610756 0.000000 2.119688 2.754698 2.711646 2.926323 1.111127 4.274911 3.499982 2.185080 5.477568 4.604673 5.963135 5.244828 2.189596 4.658964 3.591447 6.673643 5.519814 6.035111 4.727359 6.927987 5.582134 4.143327 0.000000 2.800930 2.142326 3.245076 2.835926 2.192563 3.155141 4.261770 1.108139 4.108469 5.027577 4.929989 4.806346 2.720323 3.287019 5.157586 4.912606 6.378842 4.278708 6.489255 5.003923 7.013830 4.273021 3.096513 0.000000 3.321995 2.083438 3.157595 3.305324 2.226777 4.237763 4.290907 1.098828 5.087181 4.902297 5.456618 4.802907 3.149613 4.759790 5.088499 6.160770 6.078155 5.908599 6.239056 6.530005 6.668076 4.464057 2.461176 1.812027 0.000000 5.237152 4.411042 8.592134 3.868932 6.260147 3.277503 3.528300 5.756922 2.141029 2.766025 1.110536 2.164096 7.470899 4.433241 4.593951 2.778901 3.426158 4.775091 5.016762 4.096613 4.527599 9.791947 6.676381 5.905744 6.443486 0.000000 5.497664 4.049961 8.303038 4.067722 6.192054 3.408953 4.209386 5.287250 2.145569 3.476406 1.108201 2.163478 7.374942 4.542646 5.533088 2.633281 4.430087 4.795582 6.173074 4.007222 5.711195 9.464855 6.702306 5.273691 5.817921 1.770205 0.000000 4.196652 2.209771 6.651613 2.815656 4.517104 3.227182 2.819830 3.602423 2.941404 2.160091 2.180033 1.102718 5.931823 4.584043 4.174731 4.191414 3.309085 5.472380 4.872140 5.310590 4.526397 7.991337 4.728509 4.053499 3.885408 3.080319 2.513577 0.000000 5.478993 3.871975 8.310458 4.048260 6.048369 4.269573 3.454689 5.323402 3.564411 2.155548 2.159478 1.106109 7.497966 5.676094 4.611869 4.639030 2.624028 6.400126 4.847964 5.962963 4.035642 9.674120 6.151513 5.786493 5.620526 2.467809 2.420439 1.784324 0.000000 2.627095 4.444591 2.183894 4.062236 2.172692 4.794771 4.978358 3.527960 6.217039 6.331019 7.203420 6.964591 1.117368 4.386575 4.833596 7.049437 7.315829 5.532713 6.084220 6.785908 7.222832 2.866724 2.567816 3.724082 4.134462 7.829438 7.964091 6.575860 8.010148 0.000000 2.716040 3.899916 2.107763 3.781906 2.161596 4.113304 5.106387 2.773185 5.442081 6.304015 6.568973 6.550980 1.106924 3.531646 5.432426 6.088047 7.518163 4.502379 6.815885 5.720261 7.748260 2.674372 3.094448 2.447833 3.474918 7.335182 7.140958 6.033207 7.622329 1.787761 0.000000 2.222187 3.625424 4.617651 2.685493 3.131258 2.159320 3.921859 3.490112 3.435715 5.031699 4.809909 5.266646 3.238801 1.092496 4.384050 3.877901 6.240433 2.173213 5.740088 3.427461 6.549006 5.328970 4.113116 3.145102 4.575091 5.332051 5.495373 5.150305 6.363904 3.393440 2.670384 0.000000 2.317508 3.838936 5.460529 2.720670 3.347300 3.775928 2.160809 4.333748 4.791209 3.438322 5.188339 4.712462 4.281014 4.281989 1.093436 5.951118 3.903129 5.560176 2.185347 6.294016 3.440219 6.650216 3.200022 5.017468 5.067417 5.376283 6.243307 4.906817 5.570548 3.973586 4.805141 3.957187 0.000000 5.897615 5.234995 8.780033 4.776101 6.835482 3.434018 5.240192 6.156352 2.168147 4.993765 2.611686 4.143562 7.662559 3.883631 6.362477 1.097930 5.978424 3.423654 7.156776 2.167070 6.992505 9.698296 7.602406 5.802363 6.947162 2.695807 2.407544 4.524493 4.642736 8.121595 7.143696 4.975772 6.810605 0.000000 5.883297 4.993223 9.001096 4.727987 6.629834 5.294757 3.433118 6.406634 4.917843 2.169048 3.762847 2.744652 8.102600 6.640622 3.906781 6.066296 1.096938 7.521602 3.435225 7.274702 2.177533 10.419809 6.449291 7.102142 6.746053 3.515227 4.426960 3.561423 2.353794 8.340311 8.445366 7.135036 5.000035 6.176939 0.000000 4.681940 5.528651 6.665205 4.716174 5.524268 3.461531 5.848501 5.507159 3.957451 6.634173 5.482833 6.501661 5.449279 2.175017 6.457143 3.430435 7.829354 1.095702 7.682688 2.184005 8.302493 7.052182 6.562782 4.812345 6.530390 5.840117 5.866919 6.512775 7.489833 5.631107 4.575879 2.505979 6.173918 4.337288 8.556507 0.000000 4.762087 5.656921 7.705284 4.724597 5.644538 5.708494 3.445837 6.455537 6.298043 3.942282 6.174053 5.458957 6.683806 6.462016 2.177906 7.471692 3.438273 7.609834 1.095811 8.069029 2.181047 8.943765 5.204135 7.270358 6.997035 6.017089 7.240174 5.949776 5.924343 6.331321 7.299269 6.333750 2.520068 8.098646 4.345642 8.306421 0.000000 4.037587 4.707148 1.029102 5.093024 2.687363 6.126684 5.948992 3.463260 7.402876 7.054045 8.097670 7.507327 2.087209 6.072589 5.996626 8.390237 8.012985 7.264031 7.116263 8.350820 8.050339 2.089830 2.501894 3.882202 3.335355 8.911722 8.697171 6.822291 8.418741 2.521877 2.981451 5.290874 5.394500 9.374524 8.915810 7.494532 7.433593 0.000000 6.088246 6.144012 8.526414 5.489946 7.016526 3.948564 6.349685 6.582429 3.469037 6.616762 4.662261 6.070057 7.359611 3.434000 7.245164 2.176091 7.722658 2.185138 8.264789 1.095836 8.483427 9.112642 7.986731 5.930826 7.512671 4.830748 4.687381 6.266195 6.812089 7.704552 6.574035 4.343728 7.330351 2.494962 8.166389 2.529812 9.052781 9.302137 0.000000 6.113226 6.087588 9.221279 5.460867 6.948104 6.286491 3.929925 7.265420 6.347436 3.455618 5.629374 4.730452 8.271991 7.398604 3.439708 7.520015 2.180534 8.417903 2.181241 8.476433 1.096037 10.595434 6.540876 8.092326 7.668893 5.282060 6.530242 5.440335 4.714286 8.191918 8.803421 7.607134 4.352762 7.840840 2.508290 9.311837 2.518920 8.972133 9.409239 0.000000 5.830018 6.453673 2.118269 6.892462 4.570774 7.581663 8.001565 5.010582 8.833435 9.107320 9.726041 9.354191 3.426088 7.191655 8.160204 9.565966 10.191483 8.100861 9.368015 9.259967 10.318133 1.104138 4.749893 4.941228 4.847652 10.608964 10.185870 8.588368 10.298699 3.846735 3.694742 6.364379 7.492812 10.558449 11.075324 8.067403 9.688264 2.385459 10.053399 11.278102 0.000000 5.181726 6.440888 2.187682 6.474969 4.251561 7.077681 7.542020 5.121972 8.440349 8.809150 9.481268 9.243777 2.803097 6.487453 7.497758 9.116058 9.852408 7.375492 8.714636 8.669643 9.821351 1.117177 4.532258 5.043981 5.317426 10.238657 10.076805 8.650146 10.265817 2.735629 3.033526 5.507788 6.664831 10.175887 10.829234 7.219999 8.918371 2.588772 9.449577 10.775575 1.798976 0.000000 5.097280 5.871255 2.118202 6.129108 4.102398 6.496823 7.428511 4.454317 7.730328 8.564430 8.809964 8.705708 2.775950 5.873619 7.715106 8.272457 9.767613 6.605019 9.043396 7.796536 9.990343 1.105466 4.681020 4.054427 4.619690 9.670294 9.238940 8.009705 9.720321 3.290414 2.502423 5.059678 7.042291 9.278998 10.661103 6.457346 9.447544 2.984312 8.507983 11.017827 1.782725 1.793027 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C19H21NO2</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="-1.11275"
                                 y3="-0.519871"
                                 z3="-0.744266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.320199"
                                 y3="-0.318337"
                                 z3="1.476657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-4.625643"
                                 y3="-0.993339"
                                 z3="0.484222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.09261"
                                 y3="-0.162233"
                                 z3="0.03635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.18782"
                                 y3="-0.941233"
                                 z3="0.191826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.457387"
                                 y3="1.312018"
                                 z3="-0.242337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.211254"
                                 y3="-1.169902"
                                 z3="-0.242064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.794333"
                                 y3="-0.231657"
                                 z3="1.495888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.632496"
                                 y3="1.936601"
                                 z3="0.282187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.385164"
                                 y3="-1.177034"
                                 z3="0.563162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.759652"
                                 y3="1.28062"
                                 z3="1.092011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.571745"
                                 y3="-0.145879"
                                 z3="1.660796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.53809"
                                 y3="-0.53052"
                                 z3="-0.403415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.440319"
                                 y3="2.082773"
                                 z3="-1.028971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.0733"
                                 y3="-2.09663"
                                 z3="-1.300035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.830789"
                                 y3="3.318146"
                                 z3="0.008374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.388099"
                                 y3="-2.137956"
                                 z3="0.292209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.218273"
                                 y3="3.448566"
                                 z3="-1.292274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.087034"
                                 y3="-3.045297"
                                 z3="-1.563639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="0.929036"
                                 y3="4.077269"
                                 z3="-0.761542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.248146"
                                 y3="-3.070699"
                                 z3="-0.760828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.965517"
                                 y3="-0.485847"
                                 z3="0.130011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.130826"
                                 y3="-2.0433"
                                 z3="0.321454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.132792"
                                 y3="0.823522"
                                 z3="1.491806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.135292"
                                 y3="-0.739341"
                                 z3="2.40881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.661881"
                                 y3="1.273847"
                                 z3="0.444533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.998378"
                                 y3="1.957094"
                                 z3="1.936701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.706145"
                                 y3="-0.160087"
                                 z3="2.343821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.472516"
                                 y3="-0.395381"
                                 z3="2.252267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.612081"
                                 y3="-0.918182"
                                 z3="-1.448764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.583041"
                                 y3="0.573815"
                                 z3="-0.46429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.313183"
                                 y3="1.577915"
                                 z3="-1.449417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.164887"
                                 y3="-2.064139"
                                 z3="-1.907763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.728411"
                                 y3="3.802701"
                                 z3="0.414492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.29004"
                                 y3="-2.152466"
                                 z3="0.916358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.929894"
                                 y3="4.011939"
                                 z3="-1.906089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.968401"
                                 y3="-3.75751"
                                 z3="-2.387945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.618607"
                                 y3="-2.017416"
                                 z3="0.585555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.121836"
                                 y3="5.139805"
                                 z3="-0.947824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.037804"
                                 y3="-3.806193"
                                 z3="-0.95262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-6.714255"
                                 y3="-0.903434"
                                 z3="0.825806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-6.287686"
                                 y3="-0.724686"
                                 z3="-0.9127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-5.983717"
                                 y3="0.613895"
                                 z3="0.240882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a3 a38" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                           <bond atomRefs2="a22 a43" order="S"/>
                           <bond atomRefs2="a22 a41" order="S"/>
                        </bondArray>
                        <formula concise="C 19 H 21 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">274.2087999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H21NO2/c1-20-12-16-13-21-19(22-16)17-8-4-2-6-14(17)10-11-15-7-3-5-9-18(15)19/h2-9,16,20H,10-13H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,20,21,18,19,16,17,14,15,11,12,13,8,9,10,5,6,7,4,3,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(14,15)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,17.3,18.3/rA:43OONCCC3C3CC3C3CCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s1;s4;s4;s2s5;s6;s7;s9;s10s11;s3s5;s6;s7;s9;s10;s14;s15;s16s18;s17s19;s3;s5;s8;s8;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s3;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3602705 0.2284542 0.1646080</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= 15225 NPrTT= 77553 LenC2= 13582 LenP2D= 43196.</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= 262 RedAO= T EigKep= 4.78D-04 NBF= 262</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262</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= 253 253 254 254 254 MxSgAt= 43 MxSgA2= 43.</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">-940.225866275911</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.327778727689</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.101912451778</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.522074866958</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.194296139269</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.532404058317</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010329191359</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.544228693549</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011824635232</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.545870665332</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001641971783</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.545910061002</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000039395670</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.545919062741</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009001739</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.546195603941</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000276541200</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.546196623522</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001019581</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.546196379451</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000244071</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.546197012724</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000633273</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.546197022063</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009339</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.546197022582</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000520</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.546197022703</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000120</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.546197022696</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000007</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">-940.546197023</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.357486036701e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.796249369976e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.116959946987e+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=602845571.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      228148 IEndB=      228148 NGot=   939524096 MDV=   345774118</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   345774118 LenY=   345705033</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=  34453 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=    43.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     44 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=1111111111111111111111111111111111111111111</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= 939523400 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=602630077.</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= 34453 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 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 0 Test12= 1.45D-14 1.00D-09 XBig12= 3.56D+02 7.09D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 129 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 1 Test12= 1.45D-14 1.00D-09 XBig12= 8.67D+01 1.55D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 2 Test12= 1.45D-14 1.00D-09 XBig12= 2.66D-01 5.02D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 3 Test12= 1.45D-14 1.00D-09 XBig12= 8.08D-05 5.78D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">79 vectors produced by pass 4 Test12= 1.45D-14 1.00D-09 XBig12= 1.73D-08 1.43D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 5 Test12= 1.45D-14 1.00D-09 XBig12= 2.57D-12 1.42D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.45D-14 1.00D-09 XBig12= 1.31D-15 2.38D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.66D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 602 with 132 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 210.60 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">238.892 -12.237 231.317 20.588 6.063 161.582</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">400.603 -21.800 395.984 69.613 17.639 314.713</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">PT4867.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-29T14:49:14.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="79">-18.77160 -18.76742 -13.99058 -10.00851 -9.95859 -9.94349 -9.92872 -9.91763 -9.91373 -9.91022 -9.90635 -9.90504 -9.90015 -9.89873 -9.89760 -9.89747 -9.89663 -9.89609 -9.89580 -9.89412 -9.89392 -9.88624 -0.98247 -0.89521 -0.82822 -0.78343 -0.76879 -0.72430 -0.71557 -0.67848 -0.67483 -0.66874 -0.64227 -0.62743 -0.58551 -0.57991 -0.57433 -0.55104 -0.53178 -0.52508 -0.51037 -0.50204 -0.46218 -0.45914 -0.44437 -0.43812 -0.42112 -0.41264 -0.40527 -0.40463 -0.40022 -0.39291 -0.38974 -0.37993 -0.37631 -0.36595 -0.36425 -0.36194 -0.34999 -0.33922 -0.33524 -0.33094 -0.32875 -0.32596 -0.31287 -0.30747 -0.30480 -0.29564 -0.28635 -0.28134 -0.28058 -0.26886 -0.22459 -0.22043 -0.21766 -0.21169 -0.21051 -0.19936 -0.17563</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="183">-0.04479 -0.03358 -0.02488 -0.02260 0.03562 0.05537 0.07766 0.08511 0.09130 0.09776 0.09816 0.10722 0.11187 0.11599 0.11777 0.12611 0.12769 0.13335 0.13888 0.14351 0.14620 0.15068 0.15229 0.15746 0.16339 0.16429 0.16844 0.17206 0.17645 0.17835 0.18289 0.18761 0.19426 0.20297 0.20787 0.21248 0.21972 0.22583 0.22916 0.23707 0.24443 0.24690 0.25653 0.25998 0.26094 0.27039 0.27776 0.28054 0.28328 0.29127 0.29613 0.30077 0.31119 0.31398 0.32342 0.32778 0.33525 0.33906 0.34421 0.34646 0.34791 0.35203 0.36371 0.36567 0.36932 0.37924 0.38368 0.38554 0.38954 0.39280 0.39695 0.40238 0.40839 0.41087 0.42047 0.42476 0.42557 0.43505 0.44484 0.44815 0.45351 0.46460 0.47285 0.48038 0.49680 0.50602 0.51215 0.51885 0.52336 0.54286 0.54796 0.54984 0.55586 0.56834 0.58692 0.59394 0.61318 0.61693 0.63449 0.63655 0.64691 0.67015 0.67583 0.69082 0.71396 0.72257 0.72985 0.73522 0.76660 0.78639 0.79608 0.82008 0.82910 0.83684 0.87285 0.89074 0.89752 0.90776 0.92094 0.93318 0.94699 0.94854 0.95932 0.97599 0.98009 0.99118 1.00335 1.01506 1.02262 1.03119 1.04465 1.04784 1.05498 1.06391 1.07607 1.10884 1.11966 1.12674 1.14168 1.15449 1.15651 1.16457 1.17305 1.18601 1.20813 1.22125 1.23597 1.25454 1.26100 1.30250 1.30462 1.32563 1.34485 1.35972 1.44729 1.49305 1.50086 1.52507 1.53323 1.77782 1.87991 22.30008 22.41373 22.47612 22.54163 22.54889 22.58401 22.58790 22.59695 22.60682 22.62712 22.63475 22.67779 22.69206 22.69872 22.71274 22.73049 22.74044 22.80276 22.81522 31.48359 41.56528 41.61399</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="43">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="43">O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="43">-0.332960 -0.265292 -0.307584 -0.030125 -0.023778 0.260109 0.299082 -0.332858 0.286120 0.368535 -0.544084 -0.624123 -0.417082 -0.384565 -0.393575 -0.355249 -0.442555 -0.244560 -0.242601 -0.257820 -0.236020 -0.618931 0.214207 0.206361 0.241639 0.232696 0.223784 0.271514 0.202636 0.214243 0.215210 0.272693 0.272031 0.231986 0.234205 0.225514 0.224524 0.256964 0.226341 0.223611 0.224839 0.195555 0.229363</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="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="22">O O N C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="22">-0.332960 -0.265292 -0.050621 -0.030125 0.190429 0.260109 0.299082 0.115142 0.286120 0.368535 -0.087604 -0.149973 0.012371 -0.111872 -0.121544 -0.123263 -0.208350 -0.019046 -0.018077 -0.031479 -0.012409 0.030826</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-7.55243831e-01 -1.26675795e-01 8.20474083e-03</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.38891854e+02 -1.22370337e+01 2.31317199e+02 2.05876509e+01 6.06282286e+00 1.61582339e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-6.8989 -5.6751 0.0004 0.0009 0.0010 5.3665 10.0644 33.5738 57.2721</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="123">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="123">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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="123">6.2252 33.5120 57.2539 76.4210 90.7485 99.1479 111.5450 125.5454 148.2334 184.4456 207.1305 229.6111 247.2118 275.7109 301.3081 316.7416 324.7757 339.7964 348.9957 367.4684 440.9444 455.4532 463.1149 478.1169 497.2585 533.0277 549.1153 556.2488 591.1867 626.8519 632.1722 659.5154 672.8984 698.5843 721.6280 749.6197 761.2825 764.9669 770.3158 781.0427 857.4558 869.0309 873.1208 892.0455 902.6889 908.7468 922.8614 943.3121 959.9913 960.4486 966.0377 980.1705 990.3734 992.6970 993.9371 1029.1687 1033.8561 1044.8578 1050.7606 1058.1978 1103.0653 1104.7906 1111.1605 1126.7255 1154.2195 1164.4883 1169.5046 1172.5417 1178.6429 1184.8187 1189.6243 1191.6528 1218.1842 1225.1978 1236.3191 1242.0128 1272.2128 1285.9018 1291.0859 1299.2508 1334.7136 1350.8606 1356.0903 1377.0618 1379.4426 1384.4811 1428.8269 1437.2672 1437.7770 1442.4926 1451.4081 1464.8012 1468.8569 1473.0418 1477.6293 1480.7934 1485.1112 1495.8367 1580.9239 1592.0350 1608.0325 1612.7880 2881.7983 2888.9785 2956.9430 2960.0441 2991.1388 3002.0779 3014.3735 3019.9444 3023.6480 3074.7946 3080.6843 3107.3440 3115.7854 3122.3363 3129.8044 3131.1952 3151.7742 3152.4764 3171.4405 3176.5952 3442.7514</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="123">4.8577 4.1237 3.5402 3.4588 2.0650 2.9287 3.2932 3.4580 2.7687 3.6015 4.5098 1.3258 3.3104 4.3597 5.7039 3.4262 3.2966 4.3730 4.9644 3.4831 2.7009 3.3734 2.5091 4.0406 3.9605 4.2111 3.9291 4.7104 2.9785 4.4604 5.1010 6.2109 1.4117 5.6431 2.9584 2.7341 2.1161 1.8275 2.3636 2.2771 3.3138 2.0876 1.6375 1.7119 2.5290 2.3158 3.3229 4.5436 1.5027 1.9498 1.5656 2.2535 3.1505 1.3739 1.3874 3.4079 2.9555 2.1397 1.5939 2.1737 1.8465 1.8829 1.8274 1.6075 1.8771 2.8697 1.1030 1.0872 1.3080 2.4302 1.6444 1.6413 2.4792 1.3556 1.3557 2.0359 1.6169 1.2150 1.3469 1.2309 1.5116 1.3530 1.9737 2.0536 2.2921 6.8313 2.2423 1.1942 1.8840 1.2425 1.2031 1.0905 1.0723 1.2307 1.8813 2.7052 1.0724 1.0548 6.6402 6.9790 6.3021 6.6385 1.0602 1.0648 1.0615 1.0841 1.0678 1.0772 1.0837 1.0768 1.0895 1.0987 1.0999 1.0876 1.0865 1.0989 1.0887 1.0897 1.0962 1.0969 1.0960 1.0942 1.0743</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="123">0.0001 0.0027 0.0068 0.0119 0.0100 0.0170 0.0241 0.0321 0.0358 0.0722 0.1140 0.0412 0.1192 0.1953 0.3051 0.2025 0.2049 0.2975 0.3562 0.2771 0.3094 0.4123 0.3171 0.5442 0.5770 0.7049 0.6980 0.8587 0.6133 1.0326 1.2011 1.5917 0.3766 1.6226 0.9077 0.9052 0.7226 0.6301 0.8263 0.8184 1.4355 0.9289 0.7355 0.8026 1.2142 1.1268 1.6674 2.3821 0.8159 1.0597 0.8609 1.2756 1.8206 0.7977 0.8076 2.1267 1.8612 1.3763 1.0369 1.4341 1.3238 1.3541 1.3294 1.2024 1.4734 2.2927 0.8889 0.8807 1.0706 2.0100 1.3711 1.3732 2.1677 1.1990 1.2209 1.8503 1.5419 1.1837 1.3228 1.2242 1.5866 1.4547 2.1385 2.2944 2.5697 7.7148 2.6972 1.4535 2.2947 1.5233 1.4932 1.3785 1.3630 1.5734 2.4201 3.4950 1.3936 1.3905 9.7781 10.4219 9.6011 10.1736 5.1875 5.2362 5.4681 5.5967 5.6288 5.7201 5.8015 5.7861 5.8686 6.1201 6.1502 6.1871 6.2148 6.3122 6.2836 6.2948 6.4159 6.4229 6.4949 6.5056 7.5023</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="123">1.0179 0.0433 1.9739 0.7018 1.2366 3.4324 0.5528 0.6789 1.7866 1.1430 1.3245 1.1202 2.8697 1.3696 5.7498 7.1110 5.2433 3.4396 0.4465 3.5980 6.8786 3.5253 4.6356 4.1784 7.7670 2.0693 1.9863 1.7703 11.5782 12.8470 14.0006 3.6756 94.8113 11.3008 4.8707 10.7993 50.3926 62.0949 13.0081 34.2691 14.8891 18.2116 4.9249 5.4671 31.1802 2.8657 27.0479 4.2231 2.6447 3.1149 12.4989 3.3501 100.8655 5.5108 0.9402 123.9786 45.8448 14.2617 15.2153 3.6436 8.5843 3.9186 22.3743 0.3174 0.8742 58.3586 0.0871 1.8574 1.9055 55.3874 0.9749 2.3973 7.4058 7.9914 4.0573 23.5546 30.3795 1.2516 3.7956 1.6062 1.4596 0.5388 1.2679 1.3668 4.6642 0.5786 9.7000 3.8839 1.3150 14.2534 17.2561 2.7905 13.3465 9.9185 30.5733 9.9575 14.1458 12.6797 1.1668 1.9238 3.9119 2.0847 83.1145 144.3715 26.1233 39.8314 47.1098 21.0288 55.9552 56.9930 29.9019 4.7408 37.1776 10.9619 5.5293 18.1389 13.8147 18.1328 39.5221 27.4524 15.9851 14.0225 0.6072</array>
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                        <array dataType="xsd:integer" dictRef="x:elementType" size="43">8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:atomicmass" size="43">15.99491 15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783</array>
                     </list>
                     <scalar cmlx:templateRef="molmass"
                             dataType="xsd:double"
                             dictRef="cc:molmass">295.15723</scalar>
                     <matrix cols="3"
                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
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                            dictRef="cc:rottemp"
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                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
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                     <scalar dataType="xsd:double" dictRef="cc:zpe" units="u:jmol-1">934059.4</scalar>
                     <array dataType="xsd:double" dictRef="cc:vibtemp" size="123">8.96 48.22 82.38 109.95 130.57 142.65 160.49 180.63 213.27 265.38 298.01 330.36 355.68 396.69 433.51 455.72 467.28 488.89 502.13 528.70 634.42 655.29 666.32 687.90 715.44 766.91 790.05 800.32 850.58 901.90 909.55 948.89 968.15 1005.11 1038.26 1078.53 1095.31 1100.62 1108.31 1123.74 1233.69 1250.34 1256.22 1283.45 1298.77 1307.48 1327.79 1357.21 1381.21 1381.87 1389.91 1410.25 1424.92 1428.27 1430.05 1480.74 1487.49 1503.32 1511.81 1522.51 1587.06 1589.55 1598.71 1621.10 1660.66 1675.44 1682.65 1687.02 1695.80 1704.69 1711.60 1714.52 1752.69 1762.78 1778.79 1786.98 1830.43 1850.12 1857.58 1869.33 1920.35 1943.58 1951.11 1981.28 1984.71 1991.96 2055.76 2067.90 2068.64 2075.42 2088.25 2107.52 2113.35 2119.38 2125.98 2130.53 2136.74 2152.17 2274.59 2290.58 2313.60 2320.44 4146.26 4156.59 4254.38 4258.84 4303.58 4319.32 4337.01 4345.02 4350.35 4423.94 4432.41 4470.77 4482.91 4492.34 4503.08 4505.09 4534.69 4535.70 4562.99 4570.41 4953.35</array>
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                     <scalar dataType="xsd:string"
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                     <scalar dataType="xsd:string"
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                             units="nonsi:hartree">-940.239724</scalar>
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               </property>
               <property>
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                        <list>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.471</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.861</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.671</scalar>
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               <property>
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                             dictRef="g:irspectrum">000103629</scalar>
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               <property dictRef="cc:forces">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">1.9466</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">4.7030 5.9564 1.5455</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">12.1880 -0.4016 -11.7864 4.7030 5.9564 1.5455</array>
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               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
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                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C19H21N1O2)]</scalar>
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                        y3="-0.660622"
                        z3="0.418451"/>
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                        id="a34"
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                        y3="3.508407"
                        z3="0.51774"/>
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                        id="a35"
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                        y3="-2.560745"
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                        id="a36"
                        x3="-0.7097"
                        y3="4.04466"
                        z3="-1.85638"/>
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                        id="a37"
                        x3="1.542045"
                        y3="-3.93333"
                        z3="-2.383588"/>
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                        id="a38"
                        x3="-4.92571"
                        y3="-1.682731"
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                        id="a43"
                        x3="-6.062188"
                        y3="1.056288"
                        z3="0.172863"/>
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               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a3 a38" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
                  <bond atomRefs2="a21 a40" order="S"/>
                  <bond atomRefs2="a22 a42" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a22 a41" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">274.2087999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C19H21NO2/c1-20-12-16-13-21-19(22-16)17-8-4-2-6-14(17)10-11-15-7-3-5-9-18(15)19/h2-9,16,20H,10-13H2,1H3">
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               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
