<?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-KIMIK2023</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000146987</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-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">#popt=(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="N"
                        id="a1"
                        x3="-0.8166"
                        y3="2.3701"
                        z3="-0.0437"/>
                  <atom elementType="N"
                        id="a2"
                        x3="4.4049"
                        y3="-0.2630"
                        z3="0.1250"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.2975"
                        y3="0.2158"
                        z3="-0.3018"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.8743"
                        y3="1.0019"
                        z3="-0.4859"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.3439"
                        y3="1.0985"
                        z3="-0.0256"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.2284"
                        y3="0.5021"
                        z3="-0.7985"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.6537"
                        y3="0.6665"
                        z3="0.2118"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.8993"
                        y3="-0.7087"
                        z3="0.1650"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.5692"
                        y3="-1.1662"
                        z3="-0.3437"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.0629"
                        y3="0.2013"
                        z3="0.4599"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.5231"
                        y3="2.3219"
                        z3="-0.3210"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.8747"
                        y3="-1.6127"
                        z3="-0.1084"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.7583"
                        y3="1.6287"
                        z3="0.5042"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.2862"
                        y3="-1.2180"
                        z3="0.4135"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.1428"
                        y3="-3.0829"
                        z3="-0.1576"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.3426"
                        y3="-1.5152"
                        z3="-0.6303"/>
                  <atom elementType="C"
                        id="a17"
                        x3="5.2058"
                        y3="-0.4400"
                        z3="1.3373"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.1153"
                        y3="-0.3909"
                        z3="-1.4229"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.7569"
                        y3="1.2405"
                        z3="-1.4164"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.2309"
                        y3="-1.8707"
                        z3="-0.5541"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.5368"
                        y3="-0.5294"
                        z3="1.0898"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.1351"
                        y3="1.1253"
                        z3="1.0493"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.1048"
                        y3="3.2317"
                        z3="-0.3749"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.3359"
                        y3="3.2201"
                        z3="0.1249"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.0799"
                        y3="1.5361"
                        z3="1.5468"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.4541"
                        y3="2.6684"
                        z3="0.3506"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.6131"
                        y3="1.4558"
                        z3="-0.1582"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.2944"
                        y3="-2.2137"
                        z3="0.8671"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.8412"
                        y3="-0.5931"
                        z3="1.1196"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.8424"
                        y3="-1.2598"
                        z3="-0.5286"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.3588"
                        y3="-3.4683"
                        z3="0.8441"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.9770"
                        y3="-3.3088"
                        z3="-0.8301"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.2773"
                        y3="-3.6369"
                        z3="-0.5389"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.9623"
                        y3="-1.3611"
                        z3="-1.6445"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.7337"
                        y3="-2.2766"
                        z3="-0.1292"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.3492"
                        y3="-1.9295"
                        z3="-0.7648"/>
                  <atom elementType="H"
                        id="a37"
                        x3="6.2294"
                        y3="-0.7375"
                        z3="1.0832"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.7816"
                        y3="-1.1975"
                        z3="2.0062"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.2838"
                        y3="0.5035"
                        z3="1.8891"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a24" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
               </bondArray>
               <formula concise="C 15 H 22 N 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">208.17389999999995</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/C15H22N2/c1-10-8-14-13(6-7-17(4)5)9-16-15(14)12(3)11(10)2/h8-9,16H,6-7H2,1-5H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,14,13,16,17,6,10,9,11,12,8,7,4,3,5,1,2/E:(4,5)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:39NNC3C3C3CC3C3C3CC3C3CCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s4;s5;s7;s3;s2s6;s1s4;s8s9;s7;s8;s12;s2;s2;s6;s6;s9;s10;s10;s11;s1;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12571.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=000146987.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">000146987</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">14 14 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 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">14.0030740 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 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 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">2 2 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 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">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="40">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">1 1 1 2 2 2 3 3 3 4 4 5 6 6 6 7 7 8 8 9 9 10 10 11 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">5 11 24 10 16 17 4 5 9 6 11 7 10 18 19 8 13 12 14 12 20 21 22 23 15 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="40">1.3767 1.3689 1.0102 1.459 1.4637 1.4637 1.423 1.3966 1.4091 1.4769 1.3758 1.3995 1.5396 1.0955 1.0983 1.3977 1.4938 1.3935 1.4982 1.3997 1.0866 1.0989 1.0984 1.0812 1.4953 1.095 1.0941 1.0951 1.0942 1.0941 1.0948 1.0948 1.0951 1.0961 1.0941 1.0962 1.0968 1.0958 1.096 1.0958</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="72">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="72">5 5 11 10 10 16 4 4 5 3 3 6 1 1 3 4 4 4 10 10 18 5 5 8 7 7 12 3 3 12 2 2 2 6 6 21 1 1 4 8 8 9 7 7 7 25 25 26 8 8 8 28 28 29 12 12 12 31 31 32 2 2 2 34 34 35 2 2 2 37 37 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="72">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="72">11 24 24 16 17 17 5 9 9 6 11 11 3 7 7 10 18 19 18 19 19 8 13 13 12 14 14 12 20 20 6 21 22 21 22 22 4 23 23 9 15 15 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="72">110.1801 125.3144 124.5052 110.5821 110.5889 110.318 107.063 134.1659 118.771 126.5448 107.7157 125.7395 107.1104 130.2268 122.6628 112.9593 107.5687 109.4356 111.2575 109.2904 106.0839 117.5471 121.765 120.6878 121.0407 119.4432 119.5161 119.1912 119.9775 120.8311 111.9075 111.1213 109.2947 109.8125 108.0516 106.4555 107.9308 120.4632 131.606 120.7872 120.8296 118.3832 110.4311 112.2727 110.9209 107.1987 109.47 106.387 112.6462 112.486 109.9093 104.3827 108.5525 108.6289 110.5728 111.0772 111.5204 109.8146 107.2268 106.4765 111.8794 112.4569 110.3267 109.1787 104.9836 107.6667 110.6027 112.1657 110.6035 108.3862 106.5009 108.3801</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="72">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="91">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="91">11 11 24 24 5 5 24 24 16 16 16 17 17 17 10 10 10 17 17 17 10 10 10 16 16 16 5 5 9 9 4 4 9 9 4 4 5 5 3 3 3 11 11 11 3 3 6 6 1 1 3 3 4 4 4 18 18 18 19 19 19 5 5 13 13 5 5 5 8 8 8 7 7 14 14 7 7 7 12 12 12 3 3 20 20 8 8 8 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="91">1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="91">5 5 5 5 11 11 11 11 10 10 10 10 10 10 16 16 16 16 16 16 17 17 17 17 17 17 4 4 4 4 5 5 5 5 9 9 9 9 6 6 6 6 6 6 11 11 11 11 7 7 7 7 10 10 10 10 10 10 10 10 10 8 8 8 8 13 13 13 13 13 13 12 12 12 12 14 14 14 14 14 14 12 12 12 12 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="91">3 7 3 7 4 23 4 23 6 21 22 6 21 22 34 35 36 34 35 36 37 38 39 37 38 39 6 11 6 11 1 7 1 7 12 20 12 20 10 18 19 10 18 19 1 23 1 23 8 13 8 13 2 21 22 2 21 22 2 21 22 12 14 12 14 25 26 27 25 26 27 9 15 9 15 28 29 30 28 29 30 8 15 8 15 31 32 33 31 32 33</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="91">0.0002 179.9953 -179.8322 0.1629 -0.001 -179.9492 179.8331 -0.1151 -61.918 61.2422 178.4348 175.5835 -61.2562 55.9363 71.0043 -52.2976 -172.5164 -166.3392 70.359 -49.8599 -177.0044 61.8633 -59.2617 60.343 -60.7893 178.0857 -179.976 -0.0011 0.0271 -179.998 0.0006 -179.995 179.998 0.0024 -179.9967 0.1676 0.0067 -179.829 -90.0301 33.1415 147.9685 89.9994 -146.829 -32.002 0.0013 179.9416 179.9764 -0.0833 -179.9988 0.0631 -0.0043 -179.9425 -178.7622 57.3403 -58.3877 60.1361 -63.7614 -179.4894 -56.6792 179.4233 63.6953 -0.003 179.9663 179.9358 -0.0949 -110.4777 9.0963 127.9752 69.586 -170.8399 -51.961 0.0123 -179.987 -179.957 0.0437 -149.6394 -31.9946 89.1777 30.3304 147.9752 -90.8525 -0.0141 179.9852 179.8203 -0.1804 -69.8986 52.2885 170.8898 110.1021 -127.7108 -9.1095</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="91">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">213</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">234</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">39</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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= 10731 NPrTT= 53724 LenC2= 9620 LenP2D= 31000.</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= 214 RedAO= T EigKep= 2.41D-04 NBF= 214</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214</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 23 out of a maximum of 213</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="111">0.00042 0.00106 0.00168 0.00225 0.00320 0.00584 0.00841 0.00990 0.01349 0.01567 0.01635 0.01706 0.01912 0.01998 0.02043 0.02051 0.02088 0.02111 0.02210 0.02414 0.02525 0.03229 0.04200 0.04474 0.05483 0.05569 0.06988 0.07058 0.07079 0.07112 0.07137 0.07162 0.07193 0.07484 0.07502 0.07530 0.09418 0.09461 0.12799 0.12955 0.15495 0.15832 0.15851 0.15983 0.15985 0.15999 0.16001 0.16004 0.16007 0.16008 0.16015 0.16025 0.16040 0.16068 0.16114 0.16164 0.16297 0.16410 0.18057 0.18908 0.21715 0.23483 0.23543 0.24604 0.24900 0.24999 0.25015 0.25203 0.25529 0.26389 0.28495 0.32437 0.32786 0.33205 0.33468 0.33771 0.33885 0.33902 0.33954 0.34015 0.34111 0.34131 0.34139 0.34177 0.34178 0.34194 0.34210 0.34244 0.34257 0.34269 0.34307 0.34393 0.34808 0.35203 0.35483 0.35757 0.35908 0.36700 0.37818 0.38965 0.39768 0.40624 0.42750 0.44158 0.45466 0.45952 0.46128 0.47275 0.50228 0.50447 0.50928</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.52307114D-08.</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">0.00072323 0.00000045</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000043 0.00000002</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="203">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="203">2.65233 2.65443 1.92073 2.80373 2.79092 2.79236 2.75018 2.71414 2.67982 2.85227 2.63573 2.68091 2.93385 2.09342 2.08930 2.68455 2.87757 2.72765 2.87590 2.66096 2.07193 2.11852 2.09022 2.05774 2.87346 2.09035 2.08698 2.09033 2.09306 2.08086 2.09335 2.09319 2.09338 2.08528 2.08432 2.11947 2.08790 2.08877 2.11802 2.08743 1.90563 2.19410 2.18334 1.97523 1.95366 1.94464 1.88338 2.33252 2.06724 2.21350 1.85543 2.21412 1.86424 2.26947 2.14947 1.96279 1.90929 1.93345 1.91379 1.87805 1.86368 2.04285 2.10297 2.13737 2.10844 2.10688 2.06787 2.09309 2.10120 2.08889 1.97192 1.95002 1.88199 1.90874 1.88451 1.86205 1.91611 2.11162 2.25544 2.10527 2.09231 2.08560 1.95026 1.95679 1.95016 1.86453 1.87072 1.86598 1.94338 1.96355 1.94355 1.87592 1.85689 1.87539 1.95442 1.95402 1.93513 1.86024 1.87792 1.87787 1.92817 1.97197 1.91115 1.88588 1.87893 1.88495 1.91385 1.98179 1.91431 1.88201 1.88538 1.88384 0.00117 -3.13675 3.12688 -0.01104 -0.00181 3.13385 -3.12764 0.00802 -1.22261 0.93859 2.97938 2.84549 -1.27650 0.76430 1.04142 -1.07355 3.10795 -3.02194 1.14628 -0.95541 -3.05440 1.12238 -0.98669 0.99729 -1.10911 3.06499 3.12367 -0.00092 -0.02862 3.12998 -0.00015 3.13809 -3.13294 0.00529 -3.13214 0.00617 -0.00211 3.13619 -1.30253 0.82843 2.87829 1.81867 -2.33356 -0.28370 0.00166 -3.13337 -3.12292 0.02523 3.13399 -0.00639 -0.00340 3.13941 -3.07930 1.02016 -0.99956 1.07548 -1.10825 -3.12797 -0.94529 -3.12902 1.13445 -0.00153 -3.14095 3.13882 -0.00060 -2.10186 -0.00918 2.08530 1.04102 3.13370 -1.05501 0.00457 -3.13764 -3.13915 0.00182 -2.11788 -0.01069 2.09594 1.02584 3.13303 -1.04353 -0.00263 3.13957 -3.14096 0.00125 -1.04531 1.04285 3.14020 2.09568 -2.09935 -0.00200</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="203">-0.00001 0.00001 0.00000 -0.00009 -0.00008 -0.00008 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00003 -0.00001 -0.00002 -0.00007 0.00002 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00016 0.00005 0.00003 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00005 -0.00007 0.00000 0.00003 -0.00001 0.00000 0.00002 0.00001 -0.00002 -0.00002 -0.00004 0.00005 0.00000 0.00000 0.00000 0.00004 0.00006 -0.00003 -0.00001 -0.00004 -0.00004 -0.00001 -0.00002 0.00002 0.00000 0.00003 -0.00004 -0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00015 0.00003 -0.00004 -0.00012 -0.00006 0.00002 -0.00006 0.00010 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00005 0.00001 -0.00001 -0.00003 -0.00003 0.00002 0.00000 0.00005 -0.00004 -0.00002 -0.00001 -0.00001 0.00012 -0.00006 0.00008 0.00001 -0.00006 0.00005 -0.00002 0.00027 0.00034 0.00031 0.00005 0.00013 0.00010 -0.00080 -0.00082 -0.00082 -0.00058 -0.00060 -0.00060 0.00010 0.00014 0.00012 -0.00018 -0.00014 -0.00016 0.00018 -0.00001 0.00032 0.00013 0.00001 -0.00011 -0.00010 -0.00023 -0.00006 -0.00001 0.00009 0.00015 -0.00031 -0.00029 -0.00033 -0.00009 -0.00007 -0.00010 0.00000 0.00008 -0.00019 -0.00011 0.00000 -0.00004 0.00015 0.00012 0.00018 0.00007 0.00014 0.00021 0.00010 0.00017 0.00020 0.00009 0.00016 0.00005 0.00022 0.00009 0.00026 0.00009 0.00009 0.00009 0.00005 0.00005 0.00006 -0.00018 -0.00034 -0.00035 -0.00051 -0.00115 -0.00117 -0.00115 -0.00098 -0.00100 -0.00098 0.00010 0.00026 0.00005 0.00021 -0.00099 -0.00095 -0.00092 -0.00115 -0.00111 -0.00108</array>
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                        <array dataType="xsd:double" dictRef="cc:newval" size="203">2.65233 2.65444 1.92073 2.80361 2.79079 2.79223 2.75018 2.71415 2.67981 2.85227 2.63573 2.68088 2.93384 2.09342 2.08930 2.68459 2.87757 2.72763 2.87588 2.66097 2.07193 2.11854 2.09024 2.05774 2.87347 2.09034 2.08699 2.09034 2.09306 2.08087 2.09335 2.09321 2.09335 2.08528 2.08431 2.11948 2.08793 2.08879 2.11805 2.08743 1.90563 2.19409 2.18334 1.97545 1.95382 1.94466 1.88337 2.33253 2.06725 2.21350 1.85544 2.21411 1.86424 2.26947 2.14947 1.96283 1.90922 1.93346 1.91380 1.87808 1.86365 2.04285 2.10296 2.13737 2.10842 2.10686 2.06790 2.09308 2.10121 2.08889 1.97197 1.95013 1.88198 1.90870 1.88448 1.86196 1.91610 2.11161 2.25546 2.10529 2.09232 2.08558 1.95026 1.95678 1.95016 1.86450 1.87073 1.86601 1.94344 1.96356 1.94355 1.87589 1.85689 1.87536 1.95434 1.95408 1.93514 1.86025 1.87791 1.87789 1.92817 1.97202 1.91120 1.88584 1.87892 1.88490 1.91389 1.98179 1.91438 1.88194 1.88535 1.88383 0.00137 -3.13668 3.12683 -0.01122 -0.00200 3.13386 -3.12758 0.00828 -1.22267 0.93859 2.97934 2.84509 -1.27683 0.76391 1.03981 -1.07515 3.10634 -3.02313 1.14510 -0.95659 -3.05417 1.12267 -0.98644 0.99707 -1.10927 3.06481 3.12390 -0.00089 -0.02831 3.13008 -0.00029 3.13807 -3.13314 0.00521 -3.13207 0.00607 -0.00196 3.13617 -1.30290 0.82806 2.87785 1.81855 -2.33368 -0.28389 0.00176 -3.13349 -3.12303 0.02490 3.13409 -0.00622 -0.00346 3.13942 -3.07932 1.01998 -0.99959 1.07550 -1.10838 -3.12795 -0.94526 -3.12914 1.13447 -0.00142 -3.14073 3.13886 -0.00045 -2.10259 -0.00994 2.08456 1.04036 3.13301 -1.05567 0.00452 -3.13784 -3.13930 0.00153 -2.11854 -0.01134 2.09525 1.02528 3.13247 -1.04412 -0.00272 3.13963 -3.14088 0.00147 -1.04676 1.04139 3.13881 2.09408 -2.10095 -0.00353</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000025 0.000005 0.003379 0.000723</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">-7.112956e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="40">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">1 1 1 2 2 2 3 3 3 4 4 5 6 6 6 7 7 8 8 9 9 10 10 11 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">5 11 24 10 16 17 4 5 9 6 11 7 10 18 19 8 13 12 14 12 20 21 22 23 15 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="40">1.4036 1.4047 1.0164 1.4837 1.4769 1.4777 1.4553 1.4363 1.4181 1.5094 1.3948 1.4187 1.5525 1.1078 1.1056 1.4206 1.5227 1.4434 1.5219 1.4081 1.0964 1.1211 1.1061 1.0889 1.5206 1.1062 1.1044 1.1062 1.1076 1.1011 1.1078 1.1077 1.1078 1.1035 1.103 1.1216 1.1049 1.1053 1.1208 1.1046</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="72">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="72">5 5 11 10 10 16 4 4 5 3 3 6 1 1 3 4 4 4 10 10 18 5 5 8 7 7 12 3 3 12 2 2 2 6 6 21 1 1 4 8 8 9 7 7 7 25 25 26 8 8 8 28 28 29 12 12 12 31 31 32 2 2 2 34 34 35 2 2 2 37 37 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="72">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="72">11 24 24 16 17 17 5 9 9 6 11 11 3 7 7 10 18 19 18 19 19 8 13 13 12 14 14 12 20 20 6 21 22 21 22 22 4 23 23 9 15 15 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="72">109.1844 125.7126 125.0963 113.1722 111.9364 111.4195 107.9096 133.6438 118.444 126.824 106.3082 126.8599 106.8129 130.031 123.1558 112.4595 109.3941 110.7788 109.6518 107.6042 106.7808 117.0465 120.4914 122.462 120.8045 120.7154 118.4799 119.9252 120.3898 119.6847 112.9824 111.7279 107.8301 109.3629 107.9743 106.6874 109.7848 120.9872 129.227 120.623 119.8807 119.4963 111.7419 112.116 111.7357 106.8295 107.1845 106.913 111.3473 112.5029 111.3571 107.4825 106.3922 107.4522 111.9803 111.9569 110.8746 106.5841 107.5969 107.5943 110.4757 112.9854 109.5011 108.0529 107.655 107.9995 109.6557 113.548 109.6818 107.8313 108.0242 107.9362</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="72">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="90">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="90">11 11 24 24 5 5 24 24 16 16 16 17 17 17 10 10 10 17 17 17 10 10 10 16 16 16 5 5 9 9 4 4 9 9 4 4 5 5 3 3 3 11 11 11 3 3 6 6 1 1 3 3 4 4 4 18 18 18 19 19 19 5 5 13 13 5 5 5 8 8 8 7 7 14 14 7 7 7 12 12 12 3 3 20 20 8 8 8 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="90">1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="90">5 5 5 5 11 11 11 11 10 10 10 10 10 10 16 16 16 16 16 16 17 17 17 17 17 17 4 4 4 4 5 5 5 5 9 9 9 9 6 6 6 6 6 6 11 11 11 11 7 7 7 7 10 10 10 10 10 10 10 10 10 8 8 8 8 13 13 13 13 13 13 12 12 12 12 14 14 14 14 14 14 12 12 12 12 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="90">3 7 3 7 4 23 4 23 6 21 22 6 21 22 34 35 36 34 35 36 37 38 39 37 38 39 6 11 6 11 1 7 1 7 12 20 12 20 10 18 19 10 18 19 1 23 1 23 8 13 8 13 2 21 22 2 21 22 2 21 22 12 14 12 14 25 26 27 25 26 27 9 15 9 15 28 29 30 28 29 30 8 15 8 15 31 32 33 31 32</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="90">0.0672 -179.7224 179.157 -0.6326 -0.1039 179.5566 -179.2006 0.4598 -70.0505 53.777 170.706 163.0348 -73.1378 43.7913 59.6688 -61.51 178.0722 -173.1443 65.6769 -54.7409 -175.0042 64.3079 -56.5334 57.1404 -63.5475 175.6112 178.973 -0.0529 -1.6395 179.3346 -0.0085 179.7991 -179.5043 0.3032 -179.4581 0.3534 -0.121 179.6905 -74.6296 47.4654 164.9138 104.2019 -133.7031 -16.2547 0.0952 -179.529 -178.9302 1.4456 179.5644 -0.3659 -0.195 179.8747 -176.4307 58.4507 -57.2706 61.6204 -63.4982 -179.2195 -54.161 -179.2795 64.9992 -0.0878 -179.9631 179.841 -0.0343 -120.4278 -0.5259 119.4788 59.6458 179.5477 -60.4476 0.2617 -179.7735 -179.8603 0.1045 -121.3458 -0.6127 120.0883 58.7761 179.5092 -59.7898 -0.1509 179.8842 -179.9637 0.0714 -59.8917 59.7509 179.92 120.0734 -120.2839</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="90">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="N"
                                 id="a1"
                                 x3="-0.8166"
                                 y3="2.3701"
                                 z3="-0.0437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="4.4049"
                                 y3="-0.2630"
                                 z3="0.1250">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.2975"
                                 y3="0.2158"
                                 z3="-0.3018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.8743"
                                 y3="1.0019"
                                 z3="-0.4859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.3439"
                                 y3="1.0985"
                                 z3="-0.0256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.2284"
                                 y3="0.5021"
                                 z3="-0.7985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.6537"
                                 y3="0.6665"
                                 z3="0.2118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.8993"
                                 y3="-0.7087"
                                 z3="0.1650">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.5692"
                                 y3="-1.1662"
                                 z3="-0.3437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.0629"
                                 y3="0.2013"
                                 z3="0.4599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.5231"
                                 y3="2.3219"
                                 z3="-0.3210">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.8747"
                                 y3="-1.6127"
                                 z3="-0.1084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.7583"
                                 y3="1.6287"
                                 z3="0.5042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.2862"
                                 y3="-1.2180"
                                 z3="0.4135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.1428"
                                 y3="-3.0829"
                                 z3="-0.1576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.3426"
                                 y3="-1.5152"
                                 z3="-0.6303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.2058"
                                 y3="-0.4400"
                                 z3="1.3373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.1153"
                                 y3="-0.3909"
                                 z3="-1.4229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.7569"
                                 y3="1.2405"
                                 z3="-1.4164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.2309"
                                 y3="-1.8707"
                                 z3="-0.5541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.5368"
                                 y3="-0.5294"
                                 z3="1.0898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.1351"
                                 y3="1.1253"
                                 z3="1.0493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.1048"
                                 y3="3.2317"
                                 z3="-0.3749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.3359"
                                 y3="3.2201"
                                 z3="0.1249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.0799"
                                 y3="1.5361"
                                 z3="1.5468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.4541"
                                 y3="2.6684"
                                 z3="0.3506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.6131"
                                 y3="1.4558"
                                 z3="-0.1582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.2944"
                                 y3="-2.2137"
                                 z3="0.8671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.8412"
                                 y3="-0.5931"
                                 z3="1.1196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.8424"
                                 y3="-1.2598"
                                 z3="-0.5286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.3588"
                                 y3="-3.4683"
                                 z3="0.8441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.9770"
                                 y3="-3.3088"
                                 z3="-0.8301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.2773"
                                 y3="-3.6369"
                                 z3="-0.5389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.9623"
                                 y3="-1.3611"
                                 z3="-1.6445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.7337"
                                 y3="-2.2766"
                                 z3="-0.1292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.3492"
                                 y3="-1.9295"
                                 z3="-0.7648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.2294"
                                 y3="-0.7375"
                                 z3="1.0832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.7816"
                                 y3="-1.1975"
                                 z3="2.0062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.2838"
                                 y3="0.5035"
                                 z3="1.8891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 22 N 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">208.17389999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H22N2/c1-10-8-14-13(6-7-17(4)5)9-16-15(14)12(3)11(10)2/h8-9,16H,6-7H2,1-5H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,14,13,16,17,6,10,9,11,12,8,7,4,3,5,1,2/E:(4,5)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:39NNC3C3C3CC3C3C3CC3C3CCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s4;s5;s7;s3;s2s6;s1s4;s8s9;s7;s8;s12;s2;s2;s6;s6;s9;s10;s10;s11;s1;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                           </atom>
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                           </atom>
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                           <atom elementType="C"
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                           </atom>
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                                 x3="5.158919"
                                 y3="-0.547268"
                                 z3="1.396658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.235007"
                                 y3="-0.148929"
                                 z3="-1.636424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.911319"
                                 y3="1.441824"
                                 z3="-1.225459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.276166"
                                 y3="-1.804745"
                                 z3="-0.538472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.377296"
                                 y3="-0.814277"
                                 z3="0.820101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.004981"
                                 y3="0.816629"
                                 z3="1.192333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.062722"
                                 y3="3.351602"
                                 z3="-0.494495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.430912"
                                 y3="3.335004"
                                 z3="0.046571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.281639"
                                 y3="1.538278"
                                 z3="1.514439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.479722"
                                 y3="2.752046"
                                 z3="0.497411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.649457"
                                 y3="1.628052"
                                 z3="-0.225346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.28259"
                                 y3="-1.962279"
                                 z3="1.347855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.053118"
                                 y3="-0.496792"
                                 z3="0.691564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.665427"
                                 y3="-1.864195"
                                 z3="-0.381371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.459336"
                                 y3="-3.465481"
                                 z3="0.88115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.836881"
                                 y3="-3.378377"
                                 z3="-0.852171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.153926"
                                 y3="-3.643854"
                                 z3="-0.322069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.015862"
                                 y3="-1.379958"
                                 z3="-1.694252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.014153"
                                 y3="-2.478791"
                                 z3="-0.268151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.556781"
                                 y3="-1.799063"
                                 z3="-0.902797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.215686"
                                 y3="-0.763402"
                                 z3="1.155235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.778831"
                                 y3="-1.377084"
                                 z3="2.047157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.126858"
                                 y3="0.387529"
                                 z3="1.984287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 22 N 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">208.17389999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H22N2/c1-10-8-14-13(6-7-17(4)5)9-16-15(14)12(3)11(10)2/h8-9,16H,6-7H2,1-5H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,14,13,16,17,6,10,9,11,12,8,7,4,3,5,1,2/E:(4,5)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:39NNC3C3C3CC3C3C3CC3C3CCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s4;s5;s7;s3;s2s6;s1s4;s8s9;s7;s8;s12;s2;s2;s6;s6;s9;s10;s10;s11;s1;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="780">0.000000 6.010656 0.000000 2.280126 4.755616 0.000000 2.290145 3.866541 1.455334 0.000000 1.403554 5.992741 1.436259 2.338034 0.000000 3.755179 2.531869 2.651277 1.509355 3.805087 0.000000 2.558140 7.185012 2.510830 3.700240 1.418677 5.107057 0.000000 3.778990 7.317401 2.850854 4.277529 2.421486 5.466132 1.420602 0.000000 3.612354 5.003329 1.418101 2.641549 2.452360 3.343823 2.888214 2.477276 0.000000 4.616700 1.483671 3.373230 2.545373 4.552566 1.552525 5.743375 5.956520 3.777581 0.000000 1.404663 4.847858 2.281084 1.394766 2.288834 2.597917 3.679330 4.658872 3.684704 3.567641 0.000000 4.186283 6.344123 2.446661 3.864512 2.804982 4.734985 2.490327 1.443413 1.408119 5.111144 4.659502 0.000000 3.103208 8.489541 3.896754 4.872133 2.554152 6.356240 1.522744 2.580509 4.410621 7.023524 4.468074 3.903421 0.000000 5.105488 8.741679 4.371838 5.798476 3.833718 6.974187 2.557871 1.521859 3.851082 7.404281 6.113939 2.548424 3.015339 0.000000 5.704485 7.022936 3.836568 5.167016 4.325519 5.778485 3.875617 2.565630 2.530492 5.978213 6.103835 1.520569 5.145638 2.926718 0.000000 6.768405 1.476890 5.154935 4.496769 6.532906 3.113897 7.617357 7.523441 5.067797 2.471225 5.680258 6.358785 9.031226 8.879023 6.778325 0.000000 6.930057 1.477653 5.778812 4.974865 6.928036 3.827368 8.057135 8.168800 5.978636 2.454130 5.833407 7.221368 9.311847 9.531372 7.819527 2.441025 0.000000 4.369852 2.805593 2.891846 2.148442 4.184134 1.107789 5.357746 5.503811 3.212695 2.189595 3.363589 4.592725 6.700980 6.961465 5.449998 2.820589 4.231728 0.000000 4.103044 2.715291 3.527798 2.164381 4.477117 1.105610 5.853872 6.373670 4.380483 2.161244 2.756263 5.750258 6.971119 7.892638 6.841103 3.438390 3.985434 1.776735 0.000000 4.467842 4.407077 2.187752 2.979131 3.454988 3.160129 3.984556 3.468849 1.096417 3.410396 4.249753 2.171192 5.507026 4.719104 2.725140 4.226314 5.400671 2.790033 4.237475 0.000000 4.733407 2.165545 3.108425 2.788305 4.351683 2.195736 5.347623 5.335759 3.146844 1.121071 3.957231 4.374435 6.709314 6.702203 5.091383 2.721490 2.853267 2.549010 3.091842 2.691002 0.000000 4.429587 2.104690 3.665850 2.751167 4.583877 2.166481 5.798801 6.193517 4.307081 1.106099 3.396067 5.551796 6.928837 7.631693 6.544418 3.398653 2.557618 3.086589 2.499072 4.160975 1.786728 0.000000 2.175723 5.036995 3.350996 2.247672 3.315335 3.010995 4.660383 5.717982 4.736684 3.941807 1.088911 5.747218 5.263327 7.148555 7.183617 6.001976 5.962925 3.864192 2.756605 5.216179 4.561887 3.611627 0.000000 1.016405 6.902983 3.264887 3.264048 2.160668 4.683416 2.921047 4.293988 4.541951 5.527788 2.155894 4.947157 2.940522 5.445660 6.463663 7.727627 7.766636 5.330031 4.904810 5.447330 5.684833 5.228014 2.551713 0.000000 3.869027 8.983742 4.556201 5.576466 3.295056 7.032074 2.188665 2.917306 4.936754 7.504566 5.207783 4.280208 1.106167 2.994898 5.373656 9.571630 9.668894 7.432448 7.697726 6.013637 7.096340 7.329349 5.990506 3.675528 0.000000 2.667669 8.474661 4.101729 4.777289 2.665859 6.286255 2.191955 3.497374 4.918006 7.015848 4.070241 4.682276 1.104382 4.107649 6.039690 9.148684 9.290868 6.754779 6.747619 5.995339 6.864943 6.802950 4.687979 2.177319 1.775007 0.000000 3.856100 9.265136 4.552963 5.568282 3.289504 7.029965 2.188578 2.922318 4.935976 7.827489 5.194566 4.282035 1.106154 3.005898 5.376390 9.697019 10.176794 7.248769 7.628908 6.011980 7.512203 7.826790 5.972609 3.653307 1.780505 1.775956 0.000000 5.774712 8.896364 4.871443 6.302024 4.482515 7.384338 3.300396 2.184039 4.189989 7.596619 6.713623 2.854207 3.787871 1.107601 2.862545 9.023065 9.547079 7.394135 8.364340 4.936122 6.778681 7.800975 7.759120 6.155210 3.504518 4.857233 3.937008 0.000000 5.178734 9.458130 4.924682 6.274515 4.086264 7.574664 2.676720 2.193473 4.666976 8.062691 6.355838 3.485852 2.523999 1.101144 4.022924 9.708074 10.236474 7.658806 8.418163 5.623612 7.438305 8.179781 7.322594 5.312161 2.326760 3.614999 2.349176 1.781035 0.000000 5.764880 9.190643 4.873065 6.300501 4.477517 7.391025 3.293408 2.184277 4.196413 7.924185 6.705968 2.861395 3.774392 1.107751 2.875219 9.168450 10.070425 7.220338 8.309592 4.944447 7.221206 8.276383 7.747840 6.138150 3.913849 4.846425 3.495767 1.773812 1.780811 0.000000 6.229718 7.548158 4.498302 5.843848 4.849230 6.489808 4.239978 2.894260 3.275316 6.490443 6.716591 2.190862 5.363230 2.891103 1.107669 7.380691 8.174321 6.274914 7.573862 3.500906 5.515943 6.949249 7.795507 6.928259 5.362784 6.312376 5.653764 2.408669 3.946742 3.004150 0.000000 6.223610 7.887835 4.497970 5.840903 4.846103 6.494087 4.236957 2.893001 3.276360 6.867064 6.710383 2.190646 5.358986 2.890411 1.107767 7.550208 8.775262 6.063698 7.511024 3.502255 6.046383 7.476993 7.786364 6.917656 5.644614 6.310048 5.361220 2.989234 3.949476 2.420326 1.776099 0.000000 6.138335 6.451029 4.030364 5.178723 4.834623 5.499252 4.663085 3.484564 2.614329 5.586417 6.297425 2.173838 6.041865 4.021119 1.103482 6.028156 7.238430 5.042508 6.573161 2.339725 4.666968 6.283775 7.340277 6.994074 6.325333 6.854809 6.326222 3.924905 5.112256 3.937174 1.784278 1.784327 0.000000 6.448708 2.130122 4.828678 4.164209 6.211260 2.781982 7.305003 7.227347 4.763902 2.736825 5.363886 6.074316 8.719109 8.596996 6.534402 1.102974 3.399070 2.165692 3.066307 3.937207 3.053992 3.765534 5.705096 7.411388 9.362709 8.835192 9.289433 8.857642 9.419051 8.793345 7.273946 7.187689 5.808168 0.000000 6.981160 2.175500 5.126294 4.769335 6.533732 3.596180 7.463423 7.179276 4.756881 2.797565 6.057072 5.917645 8.928133 8.435149 6.130401 1.121574 2.795150 3.235087 4.183767 3.807880 2.575694 3.743158 6.538781 7.971699 9.388005 9.170926 9.587811 8.468423 9.330851 8.702048 6.648346 6.934479 5.298048 1.800334 0.000000 7.784119 2.119291 6.244946 5.515420 7.612758 4.072771 8.717089 8.623131 6.162442 3.418675 6.632785 7.439933 10.123008 9.968003 7.790819 1.104871 2.648165 3.780917 4.195942 5.293171 3.747973 4.212255 6.847819 8.722831 10.666554 10.214282 10.787555 10.094815 10.807769 10.235705 8.379591 8.541098 6.983844 1.782269 1.801252 0.000000 7.913758 2.122260 6.759199 5.897887 7.945328 4.623679 9.097137 9.186720 6.923619 3.407301 6.750315 8.184599 10.367593 10.550181 8.709331 2.669674 1.105331 4.900688 4.631368 6.263460 3.853329 3.578617 6.797640 8.746229 10.752702 10.334024 11.210548 10.568264 11.281491 11.044072 9.090235 9.634145 8.049261 3.652252 3.132944 2.396298 0.000000 7.186943 2.182430 5.841468 5.293974 6.999598 4.308528 7.987886 7.946877 5.829961 2.805814 6.246093 6.947004 9.274414 9.214081 7.389601 2.786148 1.120808 4.642001 4.705726 5.209833 2.754956 2.947820 6.529160 8.047795 9.532850 9.362431 10.153212 9.107185 9.963923 9.763658 7.623125 8.391087 6.778575 3.818412 2.675657 3.079853 1.799079 0.000000 6.703758 2.122052 5.890609 4.986749 6.874507 4.016375 8.040059 8.312084 6.297832 2.678824 5.610250 7.523481 9.174693 9.689827 8.271173 3.395757 1.104618 4.664776 4.040126 5.890635 3.218657 2.305142 5.607788 7.446253 9.490247 9.048477 10.099391 9.719277 10.299761 10.322569 8.579798 9.254657 7.811502 4.229654 3.811480 3.647091 1.788161 1.799704 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7933827 0.2367340 0.1937986</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= 210 210 210 210 210 MxSgAt= 39 MxSgA2= 39.</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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= 10731 NPrTT= 53724 LenC2= 9589 LenP2D= 30759.</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= 214 RedAO= T EigKep= 2.75D-04 NBF= 214</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214</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= 208 210 210 210 210 MxSgAt= 39 MxSgA2= 39.</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">-692.948142565230</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-693.060658349016</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.112515783787</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-693.272035182421</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.211376833405</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.902009764031</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.370025418389</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-693.285592438132</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.383582674100</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-693.327708349811</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.042115911680</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-693.327912804951</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000204455140</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-693.327932622164</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019817213</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-693.327941449905</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008827741</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-693.327868298474</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000073151431</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-693.327868398350</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000099876</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-693.327868545013</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000146663</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-693.327868642449</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000097435</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-693.327868651675</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009226</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-693.327868651994</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000319</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-693.327868651993</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000001</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-693.327868652003</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000010</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">-693.327868652</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.909592845479e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.998804910916e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.420637481873e+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=269754179.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      158584 IEndB=      158584 NGot=   939524096 MDV=   674738998</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   674738998 LenY=   674692761</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=  23005 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">-5.88014534e-01 4.11135507e-01 3.72098289e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="39">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="39">7 7 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 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024020958 0.025622864 0.007154539</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008267924 0.000727109 -0.004063707</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008541357 -0.019765740 -0.001460198</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019338986 -0.001090279 -0.003997142</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021736385 0.004534965 0.004627476</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005622010 -0.001096438 -0.003896926</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002003006 0.005575637 -0.000569982</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016330461 0.008434670 0.008681828</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003862927 0.002364741 -0.001186441</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003310557 0.011086944 -0.008544373</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011387256 0.008140565 -0.001493108</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.027893272 -0.015509555 -0.008236824</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000725984 0.007388000 -0.001169489</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006083308 -0.002398173 0.006552000</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002111346 -0.006911902 -0.003523914</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012250531 -0.000141370 -0.010200345</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007716939 0.006779687 -0.002013709</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002428670 -0.006843734 -0.002213291</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006524212 0.002250553 -0.000892676</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003617163 -0.005262320 -0.001321855</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008919360 -0.009959415 0.007239346</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001355657 0.004712243 0.002610040</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005198215 0.002240582 -0.001379498</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004070225 0.004413696 0.001011018</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006255065 0.000592112 0.006015102</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001780563 0.007217766 -0.000301330</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007086608 -0.000743855 -0.000534895</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001218766 -0.007072694 -0.001655905</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004257206 0.006478825 0.000775352</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008062832 -0.001944463 -0.005232806</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005023460 -0.006073878 0.005431958</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007214613 -0.004175117 -0.000850264</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004922058 -0.001727295 -0.000765294</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004913584 0.001874214 -0.003840364</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009114223 -0.011046512 0.005841254</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006186674 -0.001187650 0.001919330</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005018446 -0.002916589 -0.002380211</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004337339 -0.010131003 0.010992802</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001777799 0.005562811 0.002872502</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.027893272</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.007754509</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-693.344309657827</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-693.344332465853</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000022808026</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-693.344332432007</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000033847</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-693.344332514841</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000082834</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-693.344332515463</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000622</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-693.344332516556</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001093</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-693.344332516608</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000053</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-693.344332516648</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000040</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">-693.344332517</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.896854471175e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.959991252817e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.402004211515e+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=269754179.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      158584 IEndB=      158584 NGot=   939524096 MDV=   674738998</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   674738998 LenY=   674692761</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=  23005 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="214">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="214">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="214">-14.030161 -13.979362 -9.921153 -9.918067 -9.905950 -9.902944 -9.901856 -9.901286 -9.895733 -9.894519 -9.892456 -9.887517 -9.886244 -9.885909 -9.882392 -9.882259 -9.879553 -0.883026 -0.824580 -0.761016 -0.722167 -0.692740 -0.679230 -0.651899 -0.632792 -0.626839 -0.606088 -0.592848 -0.580780 -0.523391 -0.512630 -0.506798 -0.480224 -0.471068 -0.419140 -0.415174 -0.413554 -0.402226 -0.390776 -0.383456 -0.379764 -0.368212 -0.364598 -0.363064 -0.352552 -0.348083 -0.341256 -0.339103 -0.334205 -0.331436 -0.327897 -0.317656 -0.314886 -0.306222 -0.302667 -0.293004 -0.282778 -0.272167 -0.265368 -0.220363 -0.179423 -0.163521 -0.149722 -0.028072 0.004065 0.035470 0.047393 0.080531 0.086507 0.095969 0.105662 0.112364 0.113617 0.121081 0.122616 0.126607 0.128273 0.135907 0.137527 0.139207 0.152024 0.154934 0.158408 0.163442 0.165519 0.170528 0.177601 0.179353 0.187294 0.193493 0.194775 0.202223 0.204387 0.211258 0.217398 0.220887 0.231485 0.238115 0.240013 0.243644 0.248815 0.257226 0.262957 0.273384 0.281993 0.284919 0.290290 0.298893 0.303648 0.309029 0.313708 0.321894 0.327616 0.334170 0.341471 0.349945 0.351109 0.357297 0.368105 0.374942 0.381091 0.387829 0.396135 0.408535 0.409488 0.418387 0.429378 0.431492 0.435064 0.441134 0.450202 0.458052 0.466891 0.478812 0.484499 0.490635 0.508785 0.514136 0.542399 0.548188 0.558603 0.579109 0.587819 0.600814 0.615100 0.622270 0.650883 0.666281 0.674630 0.684912 0.737801 0.751309 0.789753 0.813012 0.830193 0.851944 0.853362 0.864241 0.880671 0.885454 0.911494 0.922711 0.939885 0.956450 0.965800 1.002216 1.008146 1.013712 1.037456 1.045998 1.052809 1.067637 1.080055 1.084523 1.092879 1.111477 1.115249 1.133852 1.137154 1.141447 1.162249 1.173439 1.185651 1.200249 1.210557 1.239481 1.246051 1.271302 1.274501 1.300254 1.313425 1.359120 1.391147 1.402486 1.437718 1.490315 1.517314 22.342391 22.530985 22.548000 22.595647 22.602790 22.609517 22.621459 22.646203 22.652109 22.669968 22.685770 22.713431 22.759288 22.782634 22.858654 31.512702 31.538154</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="214">22.045433 22.050181 15.953103 15.955417 15.958533 15.955129 15.957821 15.957758 15.955558 15.955998 15.955348 15.954647 15.951824 15.956637 15.953686 15.955735 15.955934 1.815416 1.746746 1.506420 1.541426 1.505637 1.494812 1.490935 1.481964 1.417102 1.528651 1.482200 1.488101 1.493344 1.548854 1.495191 1.431115 1.271177 1.076598 1.308042 1.254172 1.236246 1.143660 0.907911 1.277633 1.140160 1.246093 0.942732 1.113027 1.153874 1.216052 1.025988 1.076841 1.309747 1.186161 1.247511 1.141164 1.331675 1.420401 1.443208 1.350693 1.425125 1.150021 1.217510 1.293089 1.401483 1.638074 1.459950 1.580575 1.585689 1.257389 1.082051 1.080944 1.042143 1.072456 1.358629 1.171795 1.276098 1.279246 1.020478 1.229494 1.133246 1.226176 1.028540 1.126109 1.019402 1.326599 1.079283 1.092360 1.097035 1.059526 1.153571 1.172560 1.173686 1.284195 1.127331 1.353375 1.305021 1.460481 0.941257 1.298674 1.147305 1.649712 1.391170 1.280287 1.180344 1.332926 1.557446 1.483952 1.517226 1.514202 1.506414 1.659844 1.473079 1.514413 1.687425 1.611371 1.924002 1.219173 2.014986 1.692040 1.758161 2.052716 2.093735 2.354122 2.029255 2.084110 1.767633 1.779213 1.838599 1.956299 1.897592 2.464803 1.636629 2.313908 2.219314 2.089643 2.085135 1.796167 2.091814 2.033335 2.318989 1.918405 2.177185 2.308119 1.908469 1.774622 2.045934 2.739451 1.978685 2.474114 2.818226 2.599746 2.424692 2.764674 2.252061 2.570784 2.277481 2.761303 2.671671 2.543959 2.785587 2.788200 2.737458 2.760253 3.020260 2.937800 2.928495 2.852743 2.773857 2.554977 2.635339 2.778694 2.772613 2.783914 2.703028 2.628306 2.583484 2.795445 2.690759 2.791020 2.744034 2.843042 2.640973 2.637523 2.772673 2.579589 2.936995 2.853667 2.626174 2.946589 2.716989 2.740033 2.784010 2.820716 2.744524 2.958596 2.721486 3.314262 3.865600 3.580534 57.411158 57.392175 57.404161 57.409089 57.397408 57.410411 57.403951 57.396807 57.400733 57.396837 57.393359 57.394145 57.398379 57.393057 57.386486 80.072715 80.072105</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.896854471175D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT6175.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-20T11:36:08.000+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="39">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="39">N N 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 H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="39">-0.370600 -0.038948 0.130680 0.396604 -0.009912 -0.575366 0.250532 0.201122 -0.739721 -0.393283 -0.478745 0.404496 -0.837368 -0.862755 -0.872004 -0.654491 -0.638015 0.224642 0.226203 0.243645 0.197620 0.231639 0.268941 0.296492 0.241382 0.203373 0.241545 0.242826 0.235913 0.242256 0.228387 0.226419 0.236161 0.242287 0.191947 0.220856 0.226121 0.190362 0.228758</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="58">-9.90294 -9.90186 -9.90129 -9.89573 -9.89452 -9.89246 -9.88752 -9.88624 -9.88591 -9.88239 -9.88226 -9.87955 -0.88303 -0.82458 -0.76102 -0.72217 -0.69274 -0.67923 -0.65190 -0.63279 -0.62684 -0.60609 -0.59285 -0.58078 -0.52339 -0.51263 -0.50680 -0.48022 -0.47107 -0.41914 -0.41517 -0.41355 -0.40223 -0.39078 -0.38346 -0.37976 -0.36821 -0.36460 -0.36306 -0.35255 -0.34808 -0.34126 -0.33910 -0.33420 -0.33144 -0.32790 -0.31766 -0.31489 -0.30622 -0.30267 -0.29300 -0.28278 -0.27217 -0.26537 -0.22036 -0.17942 -0.16352 -0.14972</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="151">-0.02807 0.00407 0.03547 0.04739 0.08053 0.08651 0.09597 0.10566 0.11236 0.11362 0.12108 0.12262 0.12661 0.12827 0.13591 0.13753 0.13921 0.15202 0.15493 0.15841 0.16344 0.16552 0.17053 0.17760 0.17935 0.18729 0.19349 0.19477 0.20222 0.20439 0.21126 0.21740 0.22089 0.23148 0.23812 0.24001 0.24364 0.24882 0.25723 0.26296 0.27338 0.28199 0.28492 0.29029 0.29889 0.30365 0.30903 0.31371 0.32189 0.32762 0.33417 0.34147 0.34994 0.35111 0.35730 0.36811 0.37494 0.38109 0.38783 0.39613 0.40853 0.40949 0.41839 0.42938 0.43149 0.43506 0.44113 0.45020 0.45805 0.46689 0.47881 0.48450 0.49063 0.50879 0.51414 0.54240 0.54819 0.55860 0.57911 0.58782 0.60081 0.61510 0.62227 0.65088 0.66628 0.67463 0.68491 0.73780 0.75131 0.78975 0.81301 0.83019 0.85194 0.85336 0.86424 0.88067 0.88545 0.91149 0.92271 0.93988 0.95645 0.96580 1.00222 1.00815 1.01371 1.03746 1.04600 1.05281 1.06764 1.08006 1.08452 1.09288 1.11148 1.11525 1.13385 1.13715 1.14145 1.16225 1.17344 1.18565 1.20025 1.21056 1.23948 1.24605 1.27130 1.27450 1.30025 1.31342 1.35912 1.39115 1.40249 1.43772 1.49031 1.51731 22.34239 22.53098 22.54800 22.59565 22.60279 22.60952 22.62146 22.64620 22.65211 22.66997 22.68577 22.71343 22.75929 22.78263 22.85865 31.51270 31.53815</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="214">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="214">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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="214">-14.03016 -13.97936 -9.92115 -9.91807 -9.90595 -9.90294 -9.90186 -9.90129 -9.89573 -9.89452 -9.89246 -9.88752 -9.88624 -9.88591 -9.88239 -9.88226 -9.87955 -0.88303 -0.82458 -0.76102 -0.72217 -0.69274 -0.67923 -0.65190 -0.63279 -0.62684 -0.60609 -0.59285 -0.58078 -0.52339 -0.51263 -0.50680 -0.48022 -0.47107 -0.41914 -0.41517 -0.41355 -0.40223 -0.39078 -0.38346 -0.37976 -0.36821 -0.36460 -0.36306 -0.35255 -0.34808 -0.34126 -0.33910 -0.33420 -0.33144 -0.32790 -0.31766 -0.31489 -0.30622 -0.30267 -0.29300 -0.28278 -0.27217 -0.26537 -0.22036 -0.17942 -0.16352 -0.14972 -0.02807 0.00407 0.03547 0.04739 0.08053 0.08651 0.09597 0.10566 0.11236 0.11362 0.12108 0.12262 0.12661 0.12827 0.13591 0.13753 0.13921 0.15202 0.15493 0.15841 0.16344 0.16552 0.17053 0.17760 0.17935 0.18729 0.19349 0.19477 0.20222 0.20439 0.21126 0.21740 0.22089 0.23148 0.23812 0.24001 0.24364 0.24882 0.25723 0.26296 0.27338 0.28199 0.28492 0.29029 0.29889 0.30365 0.30903 0.31371 0.32189 0.32762 0.33417 0.34147 0.34994 0.35111 0.35730 0.36811 0.37494 0.38109 0.38783 0.39613 0.40853 0.40949 0.41839 0.42938 0.43149 0.43506 0.44113 0.45020 0.45805 0.46689 0.47881 0.48450 0.49063 0.50879 0.51414 0.54240 0.54819 0.55860 0.57911 0.58782 0.60081 0.61510 0.62227 0.65088 0.66628 0.67463 0.68491 0.73780 0.75131 0.78975 0.81301 0.83019 0.85194 0.85336 0.86424 0.88067 0.88545 0.91149 0.92271 0.93988 0.95645 0.96580 1.00222 1.00815 1.01371 1.03746 1.04600 1.05281 1.06764 1.08006 1.08452 1.09288 1.11148 1.11525 1.13385 1.13715 1.14145 1.16225 1.17344 1.18565 1.20025 1.21056 1.23948 1.24605 1.27130 1.27450 1.30025 1.31342 1.35912 1.39115 1.40249 1.43772 1.49031 1.51731 22.34239 22.53098 22.54800 22.59565 22.60279 22.60952 22.62146 22.64620 22.65211 22.66997 22.68577 22.71343 22.75929 22.78263 22.85865 31.51270 31.53815</array>
                        <matrix cols="214"
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <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">7   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <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>
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                           <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <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>
                        </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="214">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="214">1   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="214">1.15912 0.83117 0.82438 0.72434 0.98647 0.98412 1.15160 0.13992 0.15190 0.45250 1.15941 0.83093 0.83349 0.72949 0.95572 1.07934 0.97132 0.13610 0.24657 0.13473 1.17429 0.81378 0.74673 0.48734 0.89064 0.92524 0.81551 -0.13589 -0.04720 0.20760 1.17429 0.81398 0.74246 0.38518 0.89555 0.88843 0.82867 -0.17905 -0.14776 0.20971 1.17430 0.81383 0.75401 0.35478 0.94704 0.80718 0.84436 0.02733 0.05432 0.21271 1.17424 0.81413 0.72027 0.68141 0.87707 0.92005 0.88409 0.12398 0.23494 0.13653 1.17432 0.81393 0.74464 0.40795 0.88230 0.90858 0.80879 -0.04681 -0.14408 0.21704 1.17437 0.81389 0.74582 0.46741 0.88251 0.90343 0.79509 -0.09428 -0.09846 0.20430 1.17433 0.81393 0.74475 0.57935 0.91929 0.91862 0.79064 0.24022 0.25675 0.27027 1.17439 0.81415 0.73400 0.62747 0.79819 0.92121 0.89285 0.05053 0.22628 0.12037 1.17435 0.81412 0.74999 0.53014 0.79917 0.96379 0.83519 0.14078 0.18053 0.26930 1.17437 0.81392 0.75029 0.40139 0.90872 0.88640 0.78889 -0.19697 -0.12948 0.19598 1.17419 0.81428 0.72160 0.72733 0.90585 0.89826 0.92404 0.21244 0.22463 0.23104 1.17418 0.81427 0.72007 0.74646 0.88878 0.92721 0.91555 0.18412 0.24086 0.23478 1.17420 0.81428 0.72182 0.73983 0.93196 0.87866 0.91721 0.25646 0.17600 0.23258 1.17430 0.81434 0.73374 0.68951 0.94180 0.83704 0.89550 0.22606 0.13507 0.17323 1.17431 0.81432 0.73460 0.68065 0.89877 0.93710 0.83403 0.18804 0.22522 0.12953 0.51423 0.27281 0.51173 0.26518 0.51751 0.24491 0.51191 0.29047 0.51631 0.26154 0.51530 0.21845 0.49615 0.20812 0.50848 0.25257 0.51602 0.28223 0.50843 0.25219 0.50893 0.26496 0.51506 0.24073 0.50881 0.26440 0.50937 0.27163 0.50932 0.27131 0.51320 0.25517 0.51548 0.25359 0.50797 0.30840 0.51343 0.26682 0.51345 0.26705 0.50886 0.30533 0.51395 0.26027</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="39">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="39">N N 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 H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="39">-0.405517 -0.077099 0.121971 0.388531 0.010134 -0.566709 0.233332 0.205939 -0.708158 -0.359435 -0.457355 0.406489 -0.833649 -0.846292 -0.842994 -0.620591 -0.616563 0.212963 0.223091 0.237578 0.197621 0.222147 0.266248 0.295738 0.238957 0.201743 0.239374 0.226111 0.244205 0.226797 0.219004 0.219373 0.231634 0.230930 0.183630 0.219742 0.219498 0.185807 0.225778</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">-5.35038594e-01 3.80166214e-01 3.11262726e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.3599 0.9663 0.7912</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.8464</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-97.0458 -90.2823 -107.2091</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-6.3357 0.1015 1.5883</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">1.1333 7.8968 -9.0301 -6.3357 0.1015 1.5883</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-48.1205 57.4000 -4.2343 -18.2476 -8.2725 14.7143 1.4385 1.3042 -2.4155 1.9374</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5693.5922 -1514.3681 -378.8687 -53.7692 76.7947 50.5238 10.9115 16.5653 19.0234 -1194.4943 -1016.2045 -351.7573 27.8548 -2.4102 32.9753</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">-693.3443325</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.189E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.133E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">0.8425485,5.8710755,-6.713624,-4.7104206,0.0754927,1.1808906</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C15H22N2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.5350386 0.3801662 0.3112627</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
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                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
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                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H22N2/c1-10-8-14-13(6-7-17(4)5)9-16-15(14)12(3)11(10)2/h8-9,16H,6-7H2,1-5H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,14,13,16,17,6,10,9,11,12,8,7,4,3,5,1,2/E:(4,5)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:39NNC3C3C3CC3C3C3CC3C3CCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s4;s5;s7;s3;s2s6;s1s4;s8s9;s7;s8;s12;s2;s2;s6;s6;s9;s10;s10;s11;s1;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
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         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
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            <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">000146987</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-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">
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               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">111</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C15H22N2)]</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">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
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                      formalCharge="0"
                      id="zmat"
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                        x3="0.88601"
                        y3="1.1113"
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                        x3="2.98728"
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                        x3="-3.8333"
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                        id="a33"
                        x3="-1.15393"
                        y3="-3.64385"
                        z3="-0.32207"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.01586"
                        y3="-1.37996"
                        z3="-1.69425"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.01415"
                        y3="-2.47879"
                        z3="-0.26815"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.55678"
                        y3="-1.79906"
                        z3="-0.9028"/>
                  <atom elementType="H"
                        id="a37"
                        x3="6.21569"
                        y3="-0.7634"
                        z3="1.15524"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.77883"
                        y3="-1.37708"
                        z3="2.04716"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.12686"
                        y3="0.38753"
                        z3="1.98429"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a24" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
               </bondArray>
               <formula concise="C 15 H 22 N 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">208.17389999999995</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/C15H22N2/c1-10-8-14-13(6-7-17(4)5)9-16-15(14)12(3)11(10)2/h8-9,16H,6-7H2,1-5H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,14,13,16,17,6,10,9,11,12,8,7,4,3,5,1,2/E:(4,5)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:39NNC3C3C3CC3C3C3CC3C3CCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s4;s5;s7;s3;s2s6;s1s4;s8s9;s7;s8;s12;s2;s2;s6;s6;s9;s10;s10;s11;s1;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15092.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=000146987-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">000146987</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">14 14 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 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">14.0030740 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 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 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">2 2 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 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">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">0.000094 0.000027 0.101220 0.022074</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">-6.838831e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1174.9572826907</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">214</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">496</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">214</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">63</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">63</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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="N"
                                 id="a1"
                                 x3="-0.892021"
                                 y3="2.484617"
                                 z3="-0.093137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="4.388572"
                                 y3="-0.376414"
                                 z3="0.147325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.297069"
                                 y3="0.294359"
                                 z3="-0.311714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.886005"
                                 y3="1.111299"
                                 z3="-0.537417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.396657"
                                 y3="1.176177"
                                 z3="-0.035772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.28061"
                                 y3="0.61966"
                                 z3="-0.839939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.712375"
                                 y3="0.716404"
                                 z3="0.229064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.921906"
                                 y3="-0.688522"
                                 z3="0.209387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.539019"
                                 y3="-1.102872"
                                 z3="-0.326392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.987277"
                                 y3="0.033089"
                                 z3="0.411816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.478765"
                                 y3="2.43779"
                                 z3="-0.396171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.833709"
                                 y3="-1.594318"
                                 z3="-0.07133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.833296"
                                 y3="1.70598"
                                 z3="0.517208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.300621"
                                 y3="-1.272708"
                                 z3="0.481283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.082739"
                                 y3="-3.094213"
                                 z3="-0.092126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.492105"
                                 y3="-1.569099"
                                 z3="-0.717538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.158919"
                                 y3="-0.547268"
                                 z3="1.396658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.235007"
                                 y3="-0.148929"
                                 z3="-1.636424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.911319"
                                 y3="1.441824"
                                 z3="-1.225459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.276166"
                                 y3="-1.804745"
                                 z3="-0.538472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.377296"
                                 y3="-0.814277"
                                 z3="0.820101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.004981"
                                 y3="0.816629"
                                 z3="1.192333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.062722"
                                 y3="3.351602"
                                 z3="-0.494495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.430912"
                                 y3="3.335004"
                                 z3="0.046571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.281639"
                                 y3="1.538278"
                                 z3="1.514439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.479722"
                                 y3="2.752046"
                                 z3="0.497411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.649457"
                                 y3="1.628052"
                                 z3="-0.225346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.28259"
                                 y3="-1.962279"
                                 z3="1.347855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.053118"
                                 y3="-0.496792"
                                 z3="0.691564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.665427"
                                 y3="-1.864195"
                                 z3="-0.381371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.459336"
                                 y3="-3.465481"
                                 z3="0.88115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.836881"
                                 y3="-3.378377"
                                 z3="-0.852171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.153926"
                                 y3="-3.643854"
                                 z3="-0.322069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.015862"
                                 y3="-1.379958"
                                 z3="-1.694252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.014153"
                                 y3="-2.478791"
                                 z3="-0.268151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.556781"
                                 y3="-1.799063"
                                 z3="-0.902797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.215686"
                                 y3="-0.763402"
                                 z3="1.155235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.778831"
                                 y3="-1.377084"
                                 z3="2.047157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.126858"
                                 y3="0.387529"
                                 z3="1.984287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 22 N 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">208.17389999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H22N2/c1-10-8-14-13(6-7-17(4)5)9-16-15(14)12(3)11(10)2/h8-9,16H,6-7H2,1-5H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,14,13,16,17,6,10,9,11,12,8,7,4,3,5,1,2/E:(4,5)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:39NNC3C3C3CC3C3C3CC3C3CCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s4;s5;s7;s3;s2s6;s1s4;s8s9;s7;s8;s12;s2;s2;s6;s6;s9;s10;s10;s11;s1;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="780">0.000000 6.010656 0.000000 2.280126 4.755616 0.000000 2.290145 3.866541 1.455334 0.000000 1.403554 5.992740 1.436259 2.338034 0.000000 3.755178 2.531868 2.651277 1.509355 3.805087 0.000000 2.558140 7.185011 2.510830 3.700240 1.418677 5.107056 0.000000 3.778990 7.317401 2.850854 4.277529 2.421485 5.466132 1.420601 0.000000 3.612353 5.003329 1.418101 2.641548 2.452360 3.343823 2.888213 2.477276 0.000000 4.616700 1.483670 3.373231 2.545373 4.552567 1.552525 5.743374 5.956521 3.777581 0.000000 1.404662 4.847858 2.281085 1.394766 2.288834 2.597917 3.679329 4.658872 3.684704 3.567641 0.000000 4.186283 6.344122 2.446661 3.864511 2.804982 4.734985 2.490327 1.443413 1.408119 5.111144 4.659501 0.000000 3.103207 8.489540 3.896753 4.872133 2.554151 6.356240 1.522745 2.580509 4.410620 7.023524 4.468073 3.903421 0.000000 5.105488 8.741679 4.371838 5.798476 3.833718 6.974187 2.557871 1.521859 3.851082 7.404282 6.113939 2.548425 3.015338 0.000000 5.704485 7.022936 3.836568 5.167016 4.325519 5.778485 3.875617 2.565631 2.530492 5.978214 6.103835 1.520570 5.145638 2.926718 0.000000 6.768405 1.476890 5.154935 4.496769 6.532906 3.113898 7.617356 7.523441 5.067798 2.471225 5.680258 6.358785 9.031226 8.879023 6.778325 0.000000 6.930057 1.477653 5.778813 4.974865 6.928037 3.827369 8.057134 8.168800 5.978637 2.454131 5.833408 7.221368 9.311847 9.531373 7.819528 2.441025 0.000000 4.369852 2.805593 2.891845 2.148441 4.184134 1.107789 5.357745 5.503811 3.212695 2.189595 3.363589 4.592725 6.700979 6.961465 5.449999 2.820590 4.231728 0.000000 4.103043 2.715290 3.527798 2.164381 4.477117 1.105610 5.853871 6.373670 4.380483 2.161243 2.756263 5.750258 6.971119 7.892638 6.841103 3.438390 3.985435 1.776734 0.000000 4.467842 4.407077 2.187751 2.979130 3.454988 3.160129 3.984555 3.468849 1.096417 3.410396 4.249753 2.171192 5.507025 4.719104 2.725139 4.226315 5.400672 2.790033 4.237475 0.000000 4.733407 2.165544 3.108425 2.788305 4.351683 2.195736 5.347622 5.335759 3.146844 1.121072 3.957231 4.374434 6.709314 6.702204 5.091383 2.721490 2.853268 2.549009 3.091842 2.691003 0.000000 4.429587 2.104689 3.665850 2.751168 4.583878 2.166481 5.798801 6.193517 4.307081 1.106099 3.396068 5.551795 6.928836 7.631693 6.544419 3.398653 2.557619 3.086588 2.499072 4.160976 1.786729 0.000000 2.175723 5.036995 3.350996 2.247672 3.315335 3.010995 4.660382 5.717981 4.736684 3.941807 1.088910 5.747217 5.263327 7.148555 7.183617 6.001976 5.962925 3.864191 2.756605 5.216179 4.561887 3.611627 0.000000 1.016405 6.902983 3.264887 3.264048 2.160668 4.683416 2.921047 4.293988 4.541951 5.527788 2.155894 4.947157 2.940522 5.445660 6.463664 7.727627 7.766637 5.330030 4.904810 5.447331 5.684833 5.228014 2.551713 0.000000 3.869027 8.983741 4.556201 5.576466 3.295056 7.032074 2.188665 2.917306 4.936754 7.504566 5.207783 4.280208 1.106167 2.994898 5.373657 9.571630 9.668894 7.432448 7.697726 6.013637 7.096340 7.329349 5.990505 3.675528 0.000000 2.667670 8.474661 4.101730 4.777289 2.665860 6.286255 2.191956 3.497374 4.918006 7.015848 4.070241 4.682276 1.104382 4.107649 6.039690 9.148684 9.290868 6.754779 6.747619 5.995339 6.864943 6.802950 4.687978 2.177319 1.775007 0.000000 3.856100 9.265135 4.552964 5.568282 3.289504 7.029965 2.188579 2.922318 4.935976 7.827489 5.194566 4.282035 1.106155 3.005897 5.376391 9.697019 10.176795 7.248769 7.628908 6.011980 7.512203 7.826790 5.972609 3.653308 1.780506 1.775956 0.000000 5.774712 8.896364 4.871444 6.302024 4.482515 7.384338 3.300396 2.184039 4.189989 7.596620 6.713623 2.854207 3.787871 1.107601 2.862545 9.023066 9.547080 7.394135 8.364340 4.936122 6.778681 7.800975 7.759120 6.155210 3.504519 4.857233 3.937008 0.000000 5.178734 9.458129 4.924682 6.274515 4.086264 7.574664 2.676720 2.193472 4.666975 8.062691 6.355837 3.485852 2.523999 1.101143 4.022924 9.708074 10.236474 7.658806 8.418163 5.623611 7.438304 8.179780 7.322593 5.312161 2.326760 3.614999 2.349176 1.781034 0.000000 5.764880 9.190643 4.873065 6.300501 4.477517 7.391025 3.293408 2.184277 4.196413 7.924185 6.705968 2.861396 3.774392 1.107751 2.875219 9.168450 10.070425 7.220338 8.309592 4.944447 7.221206 8.276383 7.747840 6.138151 3.913849 4.846425 3.495767 1.773811 1.780810 0.000000 6.229717 7.548157 4.498302 5.843848 4.849229 6.489808 4.239977 2.894259 3.275316 6.490444 6.716591 2.190862 5.363229 2.891103 1.107669 7.380691 8.174321 6.274915 7.573862 3.500906 5.515942 6.949249 7.795506 6.928259 5.362784 6.312376 5.653764 2.408669 3.946741 3.004149 0.000000 6.223609 7.887835 4.497969 5.840902 4.846103 6.494087 4.236957 2.893001 3.276360 6.867065 6.710383 2.190647 5.358986 2.890411 1.107767 7.550209 8.775262 6.063698 7.511024 3.502254 6.046383 7.476993 7.786363 6.917656 5.644614 6.310048 5.361219 2.989234 3.949475 2.420326 1.776099 0.000000 6.138335 6.451029 4.030364 5.178723 4.834623 5.499253 4.663085 3.484564 2.614330 5.586417 6.297425 2.173838 6.041865 4.021119 1.103482 6.028156 7.238431 5.042509 6.573161 2.339725 4.666968 6.283775 7.340277 6.994074 6.325333 6.854809 6.326222 3.924905 5.112255 3.937174 1.784278 1.784327 0.000000 6.448707 2.130122 4.828677 4.164209 6.211259 2.781982 7.305002 7.227347 4.763902 2.736825 5.363886 6.074315 8.719108 8.596996 6.534402 1.102974 3.399070 2.165692 3.066307 3.937207 3.053992 3.765534 5.705095 7.411388 9.362709 8.835192 9.289433 8.857642 9.419050 8.793345 7.273946 7.187688 5.808168 0.000000 6.981160 2.175500 5.126294 4.769335 6.533732 3.596180 7.463422 7.179277 4.756881 2.797565 6.057072 5.917645 8.928133 8.435150 6.130401 1.121573 2.795149 3.235087 4.183767 3.807881 2.575694 3.743158 6.538781 7.971700 9.388005 9.170927 9.587812 8.468424 9.330851 8.702049 6.648346 6.934479 5.298049 1.800334 0.000000 7.784119 2.119292 6.244946 5.515420 7.612758 4.072772 8.717088 8.623131 6.162443 3.418675 6.632785 7.439933 10.123008 9.968004 7.790819 1.104871 2.648165 3.780917 4.195942 5.293171 3.747974 4.212256 6.847819 8.722832 10.666554 10.214282 10.787555 10.094815 10.807768 10.235705 8.379591 8.541098 6.983845 1.782269 1.801251 0.000000 7.913758 2.122260 6.759199 5.897887 7.945328 4.623679 9.097136 9.186720 6.923619 3.407300 6.750315 8.184598 10.367592 10.550181 8.709331 2.669674 1.105330 4.900688 4.631368 6.263460 3.853329 3.578617 6.797640 8.746229 10.752702 10.334024 11.210548 10.568264 11.281490 11.044072 9.090234 9.634145 8.049262 3.652252 3.132943 2.396298 0.000000 7.186943 2.182431 5.841469 5.293975 6.999599 4.308529 7.987886 7.946878 5.829962 2.805814 6.246093 6.947004 9.274414 9.214082 7.389601 2.786148 1.120808 4.642001 4.705726 5.209833 2.754957 2.947820 6.529160 8.047796 9.532851 9.362432 10.153213 9.107185 9.963923 9.763659 7.623125 8.391087 6.778575 3.818412 2.675657 3.079854 1.799078 0.000000 6.703758 2.122052 5.890610 4.986749 6.874507 4.016375 8.040058 8.312085 6.297833 2.678824 5.610251 7.523481 9.174693 9.689828 8.271173 3.395757 1.104618 4.664776 4.040126 5.890636 3.218658 2.305142 5.607788 7.446254 9.490247 9.048478 10.099392 9.719277 10.299761 10.322570 8.579798 9.254657 7.811503 4.229654 3.811480 3.647091 1.788160 1.799704 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C15H22N2</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="N"
                                 id="a1"
                                 x3="1.070914"
                                 y3="-2.493273"
                                 z3="-0.084264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-4.318148"
                                 y3="0.158168"
                                 z3="0.152073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.386713"
                                 y3="-0.332933"
                                 z3="-0.336796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.76442"
                                 y3="-1.200535"
                                 z3="-0.537189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.523057"
                                 y3="-1.164864"
                                 z3="-0.054925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.180084"
                                 y3="-0.770691"
                                 z3="-0.835987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.821386"
                                 y3="-0.648061"
                                 z3="0.189819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.974164"
                                 y3="0.763526"
                                 z3="0.143042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.572232"
                                 y3="1.072355"
                                 z3="-0.378726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.89941"
                                 y3="-0.190047"
                                 z3="0.411313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.303094"
                                 y3="-2.506868"
                                 z3="-0.375801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.848199"
                                 y3="1.619781"
                                 z3="-0.144136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.983473"
                                 y3="-1.58657"
                                 z3="0.485634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.330499"
                                 y3="1.40727"
                                 z3="0.392046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.036619"
                                 y3="3.127804"
                                 z3="-0.19409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.476604"
                                 y3="1.32973"
                                 z3="-0.733104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.084427"
                                 y3="0.320906"
                                 z3="1.404986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.171938"
                                 y3="-0.015598"
                                 z3="-1.646521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.780422"
                                 y3="-1.624343"
                                 z3="-1.201018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.272197"
                                 y3="1.737061"
                                 z3="-0.596065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.320608"
                                 y3="0.688369"
                                 z3="0.798837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.879213"
                                 y3="-0.959253"
                                 z3="1.2059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.850675"
                                 y3="-3.444952"
                                 z3="-0.452467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.64465"
                                 y3="-3.318725"
                                 z3="0.065858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.432912"
                                 y3="-1.382847"
                                 z3="1.475637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.672039"
                                 y3="-2.646129"
                                 z3="0.48779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.789708"
                                 y3="-1.48966"
                                 z3="-0.26548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.291925"
                                 y3="2.111311"
                                 z3="1.246223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.115252"
                                 y3="0.666053"
                                 z3="0.609477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.664148"
                                 y3="1.99699"
                                 z3="-0.484322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.406001"
                                 y3="3.531588"
                                 z3="0.768951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.772462"
                                 y3="3.42795"
                                 z3="-0.965838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.084623"
                                 y3="3.635553"
                                 z3="-0.425537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.001204"
                                 y3="1.141948"
                                 z3="-1.710491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.031885"
                                 y3="2.265883"
                                 z3="-0.304423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.551144"
                                 y3="1.513495"
                                 z3="-0.91292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-6.150971"
                                 y3="0.490142"
                                 z3="1.169195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.732627"
                                 y3="1.177027"
                                 z3="2.03705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-5.01002"
                                 y3="-0.60095"
                                 z3="2.008994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 22 N 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">208.17389999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H22N2/c1-10-8-14-13(6-7-17(4)5)9-16-15(14)12(3)11(10)2/h8-9,16H,6-7H2,1-5H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,14,13,16,17,6,10,9,11,12,8,7,4,3,5,1,2/E:(4,5)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:39NNC3C3C3CC3C3C3CC3C3CCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s4;s5;s7;s3;s2s6;s1s4;s8s9;s7;s8;s12;s2;s2;s6;s6;s9;s10;s10;s11;s1;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7933828 0.2367340 0.1937986</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= 10731 NPrTT= 53724 LenC2= 9589 LenP2D= 30759.</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= 214 RedAO= T EigKep= 2.75D-04 NBF= 214</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214</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= 208 210 210 210 210 MxSgAt= 39 MxSgA2= 39.</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">-692.999546604405</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-693.098529785847</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.098983181442</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-693.284773626300</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.186243840453</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.860027608513</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.424746017787</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-693.293751585487</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.433723976973</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-693.343711430045</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.049959844558</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-693.344038550289</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000327120244</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-693.344084689118</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000046138829</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-693.344089831880</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005142762</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-693.344333221324</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000243389444</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-693.344333286831</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000065507</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-693.344333480791</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000193961</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-693.344333639067</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000158275</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-693.344333645934</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006867</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-693.344333646599</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000665</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-693.344333646674</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000075</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-693.344333646688</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000014</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-693.344333647</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.896854149955e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.959991312629e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.402004281296e+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=269754539.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      158944 IEndB=      158944 NGot=   939524096 MDV=   674738638</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   674738638 LenY=   674692401</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=  23005 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=    39.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     40 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=111111111111111111111111111111111111111</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= 939523488 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=269606968.</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= 23005 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 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 0 Test12= 9.51D-15 1.00D-09 XBig12= 4.09D+02 1.20D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 117 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 1 Test12= 9.51D-15 1.00D-09 XBig12= 1.16D+02 2.05D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 2 Test12= 9.51D-15 1.00D-09 XBig12= 4.61D-01 5.09D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 3 Test12= 9.51D-15 1.00D-09 XBig12= 1.38D-04 9.93D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">60 vectors produced by pass 4 Test12= 9.51D-15 1.00D-09 XBig12= 1.28D-08 8.67D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 5 Test12= 9.51D-15 1.00D-09 XBig12= 5.78D-13 6.11D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 9.51D-15 1.00D-09 XBig12= 7.66D-16 1.98D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.20D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 534 with 120 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 180.77 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">229.235 12.023 199.584 11.820 -1.643 113.492</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">364.962 29.098 397.384 33.122 -5.705 186.336</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">PT2744.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-20T11:47:48.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="63">-14.03016 -13.97936 -9.92115 -9.91806 -9.90595 -9.90294 -9.90185 -9.90129 -9.89573 -9.89452 -9.89246 -9.88751 -9.88624 -9.88591 -9.88239 -9.88226 -9.87956 -0.88303 -0.82458 -0.76102 -0.72217 -0.69274 -0.67923 -0.65190 -0.63279 -0.62684 -0.60609 -0.59285 -0.58078 -0.52339 -0.51263 -0.50680 -0.48022 -0.47107 -0.41914 -0.41517 -0.41355 -0.40223 -0.39078 -0.38346 -0.37976 -0.36821 -0.36460 -0.36307 -0.35255 -0.34808 -0.34126 -0.33910 -0.33420 -0.33144 -0.32790 -0.31766 -0.31489 -0.30622 -0.30267 -0.29300 -0.28278 -0.27217 -0.26537 -0.22036 -0.17942 -0.16352 -0.14972</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="151">-0.02807 0.00407 0.03547 0.04739 0.08053 0.08651 0.09597 0.10566 0.11237 0.11361 0.12108 0.12262 0.12661 0.12827 0.13591 0.13753 0.13921 0.15202 0.15494 0.15841 0.16345 0.16552 0.17053 0.17760 0.17936 0.18729 0.19349 0.19477 0.20222 0.20439 0.21126 0.21741 0.22089 0.23149 0.23812 0.24002 0.24365 0.24881 0.25723 0.26296 0.27339 0.28200 0.28492 0.29029 0.29890 0.30365 0.30903 0.31370 0.32187 0.32762 0.33417 0.34147 0.34994 0.35109 0.35730 0.36811 0.37494 0.38109 0.38783 0.39614 0.40855 0.40950 0.41837 0.42938 0.43150 0.43507 0.44114 0.45021 0.45804 0.46689 0.47881 0.48449 0.49065 0.50879 0.51413 0.54240 0.54820 0.55860 0.57910 0.58783 0.60082 0.61510 0.62227 0.65088 0.66628 0.67463 0.68490 0.73780 0.75131 0.78975 0.81303 0.83019 0.85194 0.85337 0.86424 0.88068 0.88545 0.91150 0.92271 0.93988 0.95645 0.96580 1.00221 1.00814 1.01371 1.03746 1.04600 1.05281 1.06764 1.08005 1.08452 1.09288 1.11147 1.11525 1.13385 1.13715 1.14145 1.16224 1.17344 1.18565 1.20026 1.21057 1.23949 1.24605 1.27131 1.27450 1.30026 1.31343 1.35911 1.39115 1.40248 1.43772 1.49032 1.51733 22.34239 22.53099 22.54800 22.59565 22.60279 22.60952 22.62146 22.64620 22.65211 22.66997 22.68577 22.71343 22.75929 22.78264 22.85865 31.51270 31.53816</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="39">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="39">N N 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 H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="39">-0.405582 -0.077127 0.121983 0.388510 0.010276 -0.566774 0.233281 0.205997 -0.708099 -0.359331 -0.457336 0.406344 -0.833657 -0.846320 -0.842995 -0.620591 -0.616537 0.212989 0.223106 0.237558 0.197602 0.222130 0.266229 0.295737 0.238956 0.201739 0.239383 0.226111 0.244205 0.226794 0.219022 0.219387 0.231643 0.230935 0.183630 0.219742 0.219490 0.185796 0.225771</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="17">N N C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="17">-0.109845 -0.077127 0.121983 0.388510 0.010276 -0.130679 0.233281 0.205997 -0.470541 0.060401 -0.191107 0.406344 -0.153579 -0.149209 -0.172943 0.013716 0.014520</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">5.52482096e-01 -3.52692657e-01 3.13260815e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.29235273e+02 1.20229317e+01 1.99584261e+02 1.18201256e+01 -1.64279818e+00 1.13491941e+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">-4.2365 -1.5653 -0.0003 0.0002 0.0004 6.3438 21.1606 31.0080 46.1247</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="111">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="111">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="111">20.9668 30.9612 46.1104 73.5282 99.6033 106.0531 126.5399 143.2827 155.3868 184.9812 193.3483 209.1658 222.8864 244.4235 275.9697 301.0461 330.3701 332.9846 339.0351 350.0892 376.2128 424.4604 441.1265 455.2823 468.5742 477.6303 520.5516 563.6973 586.3169 615.4183 657.0208 692.4996 771.4208 780.6428 788.7902 796.9013 821.7751 836.6059 873.7681 934.8851 987.1741 999.5374 1009.1101 1013.2553 1019.3583 1032.7488 1034.6055 1051.2218 1056.7501 1072.4723 1078.8627 1089.8184 1102.7150 1126.5342 1156.1566 1195.3273 1219.9157 1237.7552 1246.1333 1260.5977 1289.6611 1296.8046 1314.4247 1338.2442 1364.7453 1383.0520 1392.4143 1396.4210 1403.3369 1409.4132 1416.2852 1438.4316 1439.2990 1451.6979 1459.6578 1459.7806 1461.9019 1470.4072 1470.5607 1474.8850 1479.6422 1483.7025 1486.1704 1489.8394 1491.1805 1499.2439 1567.0173 1589.4971 1637.1643 2835.9745 2841.6476 2859.8597 2962.5986 2967.3007 2975.3899 2980.4181 3014.9182 3021.4609 3026.7084 3030.7941 3033.7089 3051.2700 3052.4508 3069.4544 3074.7770 3076.3970 3084.5001 3098.0530 3121.0832 3217.4764 3619.5989</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="111">2.6320 3.5608 3.6577 1.0287 1.9079 1.8927 2.9941 1.6308 1.9609 2.3434 1.2342 2.4371 1.1735 1.2878 2.8529 2.6424 2.8843 3.0698 2.7496 3.1788 2.9571 2.9533 2.5459 5.2177 3.4258 1.3683 2.9122 4.1060 2.8684 3.2165 3.8142 4.3356 2.2425 2.4282 1.7953 1.9273 3.1678 3.7319 1.5246 2.3752 2.6926 1.4301 2.5425 1.3860 1.7200 1.6872 1.4993 1.6434 2.5754 1.8967 2.1386 1.2991 1.5656 1.3206 1.6660 3.2979 1.8079 1.7883 2.5255 2.5359 1.3254 2.0684 1.6974 3.0069 1.3585 5.0944 1.3078 1.5911 1.4259 1.5150 1.1463 1.6617 1.4768 1.7038 1.0507 1.0629 1.0654 1.0571 1.0615 1.0596 1.0760 1.2694 1.0619 1.0600 1.0993 2.1993 6.3842 6.7530 6.6509 1.0581 1.0651 1.0619 1.0377 1.0401 1.0371 1.0623 1.0718 1.0850 1.0731 1.0968 1.0968 1.1002 1.0981 1.0974 1.1009 1.0976 1.1002 1.0947 1.0916 1.0982 1.0803</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="111">0.0007 0.0020 0.0046 0.0033 0.0112 0.0125 0.0282 0.0197 0.0279 0.0472 0.0272 0.0628 0.0343 0.0453 0.1280 0.1411 0.1855 0.2005 0.1862 0.2295 0.2466 0.3135 0.2919 0.6372 0.4432 0.1839 0.4649 0.7687 0.5810 0.7177 0.9701 1.2250 0.7863 0.8719 0.6581 0.7211 1.2604 1.5389 0.6858 1.2231 1.5460 0.8418 1.5254 0.8384 1.0530 1.0603 0.9456 1.0700 1.6945 1.2854 1.4666 0.9091 1.1217 0.9875 1.3121 2.7762 1.5852 1.6142 2.3106 2.3743 1.2988 2.0494 1.7278 3.1728 1.4908 5.7414 1.4939 1.8280 1.6545 1.7731 1.3548 2.0257 1.8025 2.1155 1.3190 1.3345 1.3415 1.3466 1.3526 1.3580 1.3879 1.6465 1.3818 1.3863 1.4402 2.9126 9.2364 10.0523 10.5030 5.0141 5.0673 5.1172 5.3663 5.3955 5.4097 5.5595 5.7398 5.8360 5.7923 5.9361 5.9471 6.0350 6.0284 6.0918 6.1322 6.1204 6.1671 6.1904 6.2652 6.6982 8.3389</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="111">0.5357 0.3238 0.6329 0.0254 1.6288 0.3252 3.0139 1.9527 3.2295 1.4699 0.3314 1.1370 0.8693 0.6049 1.1984 0.2717 4.0463 1.5696 1.6967 2.0694 2.3352 2.1481 7.1662 3.0598 13.3195 87.1947 1.0189 0.1177 3.5235 0.6112 5.2087 15.9173 5.5303 3.2608 15.8844 5.6832 2.0246 14.2822 14.3656 1.0488 14.8988 10.8989 15.5415 11.0509 0.9587 24.8381 0.4403 1.8610 44.6276 16.3025 11.2960 6.8780 16.7360 3.9501 6.8126 12.5401 6.4824 1.1076 4.9238 6.3426 0.1958 7.5238 4.2108 41.3972 8.5507 12.6255 0.1358 7.9572 24.0455 0.8128 2.6573 8.1065 3.7955 27.8242 7.0943 3.8884 17.5050 15.4490 18.3977 13.0692 14.8068 8.7667 22.9503 6.0726 6.3152 14.6055 0.6377 6.2538 0.7815 70.6835 78.8174 195.7411 62.5268 48.6207 43.1344 28.4468 48.9231 33.1327 37.6148 50.1070 0.4804 32.2928 19.3928 34.1203 35.8455 28.6132 50.6805 20.4145 19.7067 1.9903 47.2291</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="39">7 7 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 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="12987">0.01 -0.01 0.03 0.02 0.05 -0.04 -0.01 -0.02 0.00 0.00 -0.03 0.01 0.00 -0.01 0.01 0.00 -0.04 0.01 0.00 0.01 0.00 -0.02 0.01 -0.02 -0.02 -0.02 -0.02 -0.02 -0.08 0.01 0.01 -0.03 0.03 -0.03 0.00 -0.03 0.01 0.03 0.02 -0.02 0.03 -0.03 -0.04 0.00 -0.05 0.17 0.21 0.14 -0.08 -0.10 -0.09 0.00 -0.02 0.03 0.01 -0.03 -0.03 -0.03 -0.03 -0.03 0.02 -0.16 0.11 -0.13 -0.14 -0.05 0.02 -0.03 0.04 0.02 0.00 0.04 0.00 0.04 0.01 0.02 0.02 0.03 0.00 0.02 0.01 -0.03 0.04 -0.05 -0.02 0.04 -0.02 -0.03 0.01 -0.04 -0.04 0.02 -0.06 -0.04 -0.01 -0.06 -0.04 -0.02 -0.06 0.28 0.35 0.16 0.17 0.11 0.35 0.20 0.29 0.05 -0.05 0.00 -0.16 -0.09 -0.22 0.08 -0.19 -0.20 -0.22 -0.05 0.05 0.05 -0.06 -0.08 0.00 0.03 0.06 -0.01 0.00 0.10 -0.01 -0.01 0.03 0.02 0.01 0.13 -0.03 0.01 -0.01 0.03 0.06 -0.02 -0.01 0.08 0.06 -0.05 -0.05 0.00 0.00 -0.05 0.09 0.02 0.10 0.02 -0.05 -0.03 -0.04 0.07 0.08 -0.06 -0.01 0.15 0.01 -0.10 -0.13 -0.03 0.08 -0.10 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               <property>
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               <property dictRef="cml:molmass">
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H22N2/c1-10-8-14-13(6-7-17(4)5)9-16-15(14)12(3)11(10)2/h8-9,16H,6-7H2,1-5H3">
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               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
