<?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-KIMIK2072</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000064197</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">31-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.8212"
                        y3="2.1818"
                        z3="-0.6244"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-0.7643"
                        y3="0.6738"
                        z3="0.7832"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-5.3870"
                        y3="0.0787"
                        z3="-0.2771"/>
                  <atom elementType="C" id="a4" x3="1.6643" y3="0.6013" z3="0.4230"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.9721"
                        y3="-1.5503"
                        z3="0.7142"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.6859"
                        y3="-0.5597"
                        z3="-1.5853"/>
                  <atom elementType="C" id="a7" x3="4.1781" y3="0.5752" z3="0.0988"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.7761"
                        y3="-0.7224"
                        z3="1.2160"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.4907"
                        y3="0.2654"
                        z3="-1.0772"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.9787"
                        y3="1.3974"
                        z3="0.6020"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.7790"
                        y3="-1.8654"
                        z3="-0.7784"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.2637"
                        y3="-0.7361"
                        z3="0.8972"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.9789"
                        y3="0.2495"
                        z3="-1.3908"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.4734"
                        y3="1.4222"
                        z3="0.9248"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.8140"
                        y3="1.1298"
                        z3="0.0094"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.0195"
                        y3="0.2618"
                        z3="-0.0112"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.8934"
                        y3="-1.0890"
                        z3="0.2047"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.2512"
                        y3="0.8113"
                        z3="-0.2450"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.0394"
                        y3="-1.8759"
                        z3="0.1795"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-5.2511"
                        y3="-1.2493"
                        z3="-0.0633"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.0405"
                        y3="-2.4841"
                        z3="1.2835"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.5508"
                        y3="-0.7903"
                        z3="-2.6479"/>
                  <atom elementType="H"
                        id="a23"
                        x3="5.1016"
                        y3="1.1499"
                        z3="0.2313"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.8711"
                        y3="-1.3320"
                        z3="1.1091"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.8943"
                        y3="-0.5153"
                        z3="2.2875"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.4032"
                        y3="1.1883"
                        z3="-1.6651"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.5711"
                        y3="-0.3071"
                        z3="-1.2506"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.1255"
                        y3="1.6540"
                        z3="1.6591"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.9258"
                        y3="2.3459"
                        z3="0.0521"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.6162"
                        y3="-2.4725"
                        z3="-1.1442"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.8684"
                        y3="-2.4601"
                        z3="-0.9214"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.4216"
                        y3="-0.5177"
                        z3="1.9606"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.1271"
                        y3="-1.3233"
                        z3="0.5613"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.8373"
                        y3="-0.3202"
                        z3="-1.7674"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.9318"
                        y3="1.1772"
                        z3="-1.9743"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.4026"
                        y3="2.3753"
                        z3="0.3892"/>
                  <atom elementType="H"
                        id="a37"
                        x3="0.5810"
                        y3="1.6512"
                        z3="1.9913"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-0.8831"
                        y3="-0.1376"
                        z3="1.3796"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-1.9398"
                        y3="-1.5815"
                        z3="0.3632"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-4.3961"
                        y3="1.8727"
                        z3="-0.4156"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-3.9855"
                        y3="-2.9470"
                        z3="0.3372"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-6.1742"
                        y3="-1.8188"
                        z3="-0.0951"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a38" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
               </bondArray>
               <formula concise="C 17 H 22 N 2 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">248.19469999999984</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/C17H22N2O/c20-16(15-2-1-3-18-10-15)19-11-17-7-12-4-13(8-17)6-14(5-12)9-17/h1-3,10,12-14,19H,4-9,11H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,17,20,11,12,13,8,9,10,18,14,5,6,7,16,15,4,3,2,1/E:(4,5,6)(7,8,9)(12,13,14)/CRV:1.3,2.3,3.3,10.3,15.3,16.3,18.2,20.1/rA:42O1NN2CCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4s5;s4s6;s4s7;s5s6;s5s7;s6s7;s2s4;s1s2;s15;s16;s3s16;s17;s3s19;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s2;s17;s18;s19;s20;/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-32096.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=000064197.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</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">000064197</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">15.9949146 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 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="42">0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="45">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">1 2 2 2 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 19 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">15 14 15 38 18 20 8 9 10 14 8 11 12 21 9 11 13 22 10 12 13 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 16 17 18 19 39 40 20 41 42</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="45">1.2282 1.4533 1.3815 1.014 1.352 1.3519 1.5471 1.5471 1.5471 1.531 1.5387 1.5377 1.5377 1.0958 1.5387 1.5377 1.5377 1.0957 1.5388 1.5376 1.5377 1.0958 1.0964 1.0977 1.0977 1.097 1.0977 1.0977 1.0969 1.097 1.097 1.0969 1.0969 1.097 1.0956 1.0961 1.4856 1.3737 1.3688 1.3904 1.0849 1.0847 1.3856 1.084 1.0851</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="88">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="88">14 14 15 18 8 8 8 9 9 10 8 8 8 11 11 12 9 9 9 11 11 13 10 10 10 12 12 13 4 4 4 5 5 24 4 4 4 6 6 26 4 4 4 7 7 28 5 5 5 6 6 30 5 5 5 7 7 32 6 6 6 7 7 34 2 2 2 4 4 36 1 1 2 15 15 17 16 16 19 3 3 16 17 17 20 3 3 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="88">2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="88">15 38 38 20 9 10 14 10 14 14 11 12 21 12 21 21 11 13 22 13 22 22 12 13 23 13 23 23 5 24 25 24 25 25 6 26 27 26 27 27 7 28 29 28 29 29 6 30 31 30 31 31 7 32 33 32 33 33 7 34 35 34 35 35 4 36 37 36 37 37 2 16 16 17 18 18 19 39 39 16 40 40 20 41 41 19 42 42</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="88">122.1204 117.0362 120.3013 116.3645 108.6251 108.6372 110.3023 108.6175 110.3011 110.3062 109.2205 109.218 109.7305 109.2383 109.7256 109.691 109.2131 109.2207 109.7143 109.2419 109.7336 109.7004 109.2245 109.2068 109.7027 109.2426 109.7291 109.7183 110.4484 111.4749 110.285 108.0975 109.6421 106.7954 110.4552 110.2261 111.139 109.6274 108.6086 106.6949 110.4529 110.2029 110.2275 109.6089 109.6003 106.6729 110.0572 109.9541 109.9915 109.9476 109.9787 106.8603 110.0593 109.9784 109.9538 109.9721 109.9597 106.866 110.0546 109.9555 109.978 109.9503 109.9811 106.8701 110.7575 110.202 106.6183 110.8851 110.7672 107.4735 125.1849 119.2444 115.5607 119.8574 119.8661 120.2765 118.5548 123.3681 118.0474 122.8525 114.473 122.674 117.9068 121.0382 121.0533 124.0449 115.1753 120.7797</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="88">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="151">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="151">15 15 15 38 38 38 14 14 38 38 20 20 18 18 9 9 9 10 10 10 14 14 14 8 8 8 10 10 10 14 14 14 8 8 8 9 9 9 14 14 14 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 21 21 21 8 8 8 12 12 12 21 21 21 8 8 8 11 11 11 21 21 21 11 11 11 13 13 13 22 22 22 9 9 9 13 13 13 22 22 22 9 9 9 11 11 11 22 22 22 12 12 12 13 13 13 23 23 23 10 10 10 13 13 13 23 23 23 10 10 10 12 12 12 23 23 23 1 1 2 2 15 15 18 18 15 15 17 17 16 16 39 39 17 17 41 41</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="151">2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="151">14 14 14 14 14 14 15 15 15 15 18 18 20 20 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="151">4 36 37 4 36 37 1 16 1 16 16 40 19 42 5 24 25 5 24 25 5 24 25 6 26 27 6 26 27 6 26 27 7 28 29 7 28 29 7 28 29 2 36 37 2 36 37 2 36 37 4 24 25 4 24 25 4 24 25 6 30 31 6 30 31 6 30 31 7 32 33 7 32 33 7 32 33 4 26 27 4 26 27 4 26 27 5 30 31 5 30 31 5 30 31 7 34 35 7 34 35 7 34 35 4 28 29 4 28 29 4 28 29 5 32 33 5 32 33 5 32 33 6 34 35 6 34 35 6 34 35 17 18 17 18 19 39 19 39 3 40 3 40 20 41 20 41 3 42 3 42</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="151">-120.0012 3.0711 119.4124 68.427 -168.5006 -52.1593 -0.0061 -178.8471 171.2968 -7.5442 0.0164 -179.7279 -0.0143 -179.8929 58.9929 -61.202 -179.6558 -58.9895 -179.1844 62.3618 179.9947 59.7999 -58.6539 -58.9996 179.702 61.6221 58.9954 -62.3031 179.617 179.9979 58.6994 -59.3805 58.9787 -62.2797 -179.7574 -59.0085 179.7331 62.2554 179.9921 58.7337 -58.744 -58.969 178.3548 59.119 61.0272 -61.649 179.1152 -178.9835 58.3402 -60.8956 -59.706 62.4955 178.5621 59.7051 -178.0933 -62.0267 179.9776 -57.8209 58.2457 59.8355 -178.9035 -61.4886 -59.5632 61.6979 179.1128 -179.8452 -58.5841 58.8308 -59.8362 61.4726 178.8865 59.5641 -179.1272 -61.7133 179.8672 -58.8241 58.5898 59.7087 -178.6383 -62.4132 -59.704 61.949 178.174 -179.9796 -58.3267 57.8984 -59.8335 178.9016 61.4982 59.5662 -61.6987 -179.1021 179.8667 58.6018 -58.8016 59.8337 -178.9026 -61.4828 -59.5612 61.7025 179.1222 -179.8821 -58.6184 58.8013 -59.6877 61.9226 178.6769 59.7245 -178.6653 -61.911 -179.9937 -58.3835 58.3709 59.8266 -61.4859 -178.8995 -59.5633 179.1242 61.7105 -179.8836 58.8039 -58.6097 -59.8397 178.8935 61.475 59.5612 -61.7055 -179.124 179.8881 58.6213 -58.7972 154.0899 -25.9204 -26.9957 152.994 179.9974 -2.026 0.0078 177.9844 179.9966 -0.2799 -0.0138 179.7098 -0.0055 179.5282 -178.0908 1.4429 0.0092 179.8814 -179.5244 0.3478</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="151">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">252</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">252</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">42</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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= 13530 NPrTT= 68382 LenC2= 12036 LenP2D= 39132.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 244 RedAO= T EigKep= 1.19D-03 NBF= 244</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 9 out of a maximum of 252</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="120">0.00174 0.00639 0.00941 0.00944 0.00967 0.00997 0.01082 0.01085 0.01115 0.01190 0.01975 0.02002 0.02246 0.02281 0.02300 0.02335 0.02347 0.02447 0.02619 0.02729 0.02761 0.03892 0.04108 0.04124 0.04230 0.04365 0.04423 0.04607 0.04625 0.04646 0.04651 0.04711 0.04770 0.04819 0.04918 0.05113 0.05224 0.05311 0.05456 0.06074 0.06194 0.06341 0.07199 0.07265 0.07701 0.07761 0.07770 0.07774 0.07818 0.07861 0.07882 0.07903 0.08703 0.08747 0.08755 0.09091 0.09432 0.09728 0.09839 0.13153 0.14695 0.14734 0.15000 0.15956 0.15979 0.16045 0.16377 0.21988 0.22285 0.23090 0.23421 0.23607 0.24715 0.24751 0.24812 0.25013 0.25172 0.25408 0.26009 0.26099 0.26139 0.26324 0.28083 0.28461 0.28603 0.28682 0.29150 0.30024 0.33831 0.33931 0.33941 0.33945 0.33986 0.34016 0.34017 0.34022 0.34025 0.34028 0.34033 0.34085 0.34116 0.34151 0.34158 0.34168 0.34430 0.35368 0.35410 0.35451 0.35530 0.36320 0.38230 0.44018 0.45505 0.46568 0.48102 0.48878 0.51829 0.51851 0.55215 0.85670</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.79158987D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00080677 0.00000231 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000100 0.00000020 0.00000020</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="284">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151</array>
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                  </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">0.000107 0.000016 0.005844 0.000807</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">-4.420880e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="45">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">1 2 2 2 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 19 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">15 14 15 38 18 20 8 9 10 14 8 11 12 21 9 11 13 22 10 12 13 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 16 17 18 19 39 40 20 41 42</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="45">1.2715 1.4719 1.3873 1.0205 1.3631 1.3682 1.5577 1.5557 1.5578 1.5534 1.5538 1.5531 1.5531 1.1082 1.5528 1.5527 1.5534 1.1078 1.5519 1.5528 1.553 1.1079 1.1106 1.1106 1.108 1.1084 1.1104 1.1094 1.1085 1.1091 1.109 1.1083 1.1086 1.1085 1.1053 1.1094 1.5082 1.4178 1.421 1.4122 1.0967 1.0948 1.4137 1.0944 1.0959</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="88">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="88">14 14 15 18 8 8 8 9 9 10 8 8 8 11 11 12 9 9 9 11 11 13 10 10 10 12 12 13 4 4 4 5 5 24 4 4 4 6 6 26 4 4 4 7 7 28 5 5 5 6 6 30 5 5 5 7 7 32 6 6 6 7 7 34 2 2 2 4 4 36 1 1 2 15 15 17 16 16 19 3 3 16 17 17 20 3 3 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="88">2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="88">15 38 38 20 9 10 14 10 14 14 11 12 21 12 21 21 11 13 22 13 22 22 12 13 23 13 23 23 5 24 25 24 25 25 6 26 27 26 27 27 7 28 29 28 29 29 6 30 31 30 31 31 7 32 33 32 33 33 7 34 35 34 35 35 4 36 37 36 37 37 2 16 16 17 18 18 19 39 39 16 40 40 20 41 41 19 42 42</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="88">122.3967 118.3738 119.068 117.2837 108.8281 108.5206 111.3232 108.7639 111.2733 108.0584 109.1802 109.3993 109.4039 109.4739 109.7254 109.6432 109.5835 109.3843 109.2511 109.42 109.6058 109.5824 109.3357 109.3945 109.3185 109.4392 109.6351 109.7034 110.4452 109.9518 109.7781 109.1901 109.9404 107.4825 110.2159 109.676 109.7183 110.3423 110.0278 106.7993 110.4445 109.8513 109.5696 109.8787 109.9534 107.0817 109.5518 109.9632 110.0933 110.05 110.0387 107.1146 109.5541 110.0554 109.9538 110.0647 110.0067 107.1776 109.5142 110.0848 109.9719 109.9397 110.075 107.2287 114.6796 106.1826 108.8251 109.7599 109.1095 108.0716 122.6848 121.4311 115.878 124.0228 118.1094 117.8314 119.113 121.0661 119.7842 123.7988 116.9515 119.2479 118.7002 121.0984 120.1969 123.2622 115.798 120.937</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="88">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="150">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="150">15 15 15 38 38 38 14 14 38 38 20 20 18 18 9 9 9 10 10 10 14 14 14 8 8 8 10 10 10 14 14 14 8 8 8 9 9 9 14 14 14 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 21 21 21 8 8 8 12 12 12 21 21 21 8 8 8 11 11 11 21 21 21 11 11 11 13 13 13 22 22 22 9 9 9 13 13 13 22 22 22 9 9 9 11 11 11 22 22 22 12 12 12 13 13 13 23 23 23 10 10 10 13 13 13 23 23 23 10 10 10 12 12 12 23 23 23 1 1 2 2 15 15 18 18 15 15 17 17 16 16 39 39 17 17 41</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="150">2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="150">14 14 14 14 14 14 15 15 15 15 18 18 20 20 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="150">4 36 37 4 36 37 1 16 1 16 16 40 19 42 5 24 25 5 24 25 5 24 25 6 26 27 6 26 27 6 26 27 7 28 29 7 28 29 7 28 29 2 36 37 2 36 37 2 36 37 4 24 25 4 24 25 4 24 25 6 30 31 6 30 31 6 30 31 7 32 33 7 32 33 7 32 33 4 26 27 4 26 27 4 26 27 5 30 31 5 30 31 5 30 31 7 34 35 7 34 35 7 34 35 4 28 29 4 28 29 4 28 29 5 32 33 5 32 33 5 32 33 6 34 35 6 34 35 6 34 35 17 18 17 18 19 39 19 39 3 40 3 40 20 41 20 41 3 42 3</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="150">-110.0538 11.3299 127.446 74.6115 -164.0048 -47.8888 -2.1923 178.6975 173.1113 -5.9989 -0.6344 178.8753 -0.2751 -179.6752 59.1576 -61.4085 -179.4538 -59.0482 -179.6144 62.3404 -177.8452 61.5886 -56.4566 -58.8893 179.4359 62.4211 59.163 -62.5117 -179.5265 178.0836 56.4088 -60.606 59.2225 -62.1367 -179.5096 -59.0241 179.6167 62.2438 -179.9415 58.6993 -58.6735 -61.5294 179.0655 60.817 60.0554 -59.3496 -177.5982 179.3973 59.9922 -58.2563 -59.9304 61.0901 178.7772 59.8521 -179.1274 -61.4403 179.9774 -59.0021 58.685 59.8484 -179.0821 -61.2897 -59.8881 61.1814 178.9738 179.7426 -59.1879 58.6044 -59.7384 61.4092 179.2502 59.8634 -178.9889 -61.1479 -179.7171 -58.5694 59.2716 59.8015 -178.9201 -61.3244 -60.1513 61.1272 178.7229 179.8999 -58.8216 58.7741 -59.9679 179.0151 61.2031 59.9629 -61.054 -178.866 -179.8496 59.1334 -58.6785 60.0234 -178.9908 -61.0585 -60.0296 60.9563 178.8885 179.7687 -59.2455 58.6868 -60.134 61.2089 178.8262 59.6975 -178.9596 -61.3424 179.8414 -58.8157 58.8015 59.8722 -61.2698 -179.1484 -59.9318 178.9262 61.0476 179.7024 58.5604 -59.3182 -59.7526 179.1737 61.2669 60.0153 -61.0585 -178.9653 -179.6606 59.2657 -58.6411 152.0335 -25.7231 -28.8442 153.3992 -178.6725 -0.881 -0.9101 176.8814 179.1285 -0.3706 1.231 -178.2681 0.0925 179.3191 -177.7278 1.4989 0.5372 179.9075 -178.6967</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="150">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.8212"
                                 y3="2.1818"
                                 z3="-0.6244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.7643"
                                 y3="0.6738"
                                 z3="0.7832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-5.3870"
                                 y3="0.0787"
                                 z3="-0.2771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a4" x3="1.6643" y3="0.6013" z3="0.4230">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.9721"
                                 y3="-1.5503"
                                 z3="0.7142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.6859"
                                 y3="-0.5597"
                                 z3="-1.5853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a7" x3="4.1781" y3="0.5752" z3="0.0988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.7761"
                                 y3="-0.7224"
                                 z3="1.2160">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.4907"
                                 y3="0.2654"
                                 z3="-1.0772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.9787"
                                 y3="1.3974"
                                 z3="0.6020">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.7790"
                                 y3="-1.8654"
                                 z3="-0.7784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.2637"
                                 y3="-0.7361"
                                 z3="0.8972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.9789"
                                 y3="0.2495"
                                 z3="-1.3908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.4734"
                                 y3="1.4222"
                                 z3="0.9248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.8140"
                                 y3="1.1298"
                                 z3="0.0094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.0195"
                                 y3="0.2618"
                                 z3="-0.0112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.8934"
                                 y3="-1.0890"
                                 z3="0.2047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.2512"
                                 y3="0.8113"
                                 z3="-0.2450">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.0394"
                                 y3="-1.8759"
                                 z3="0.1795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.2511"
                                 y3="-1.2493"
                                 z3="-0.0633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.0405"
                                 y3="-2.4841"
                                 z3="1.2835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.5508"
                                 y3="-0.7903"
                                 z3="-2.6479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="5.1016"
                                 y3="1.1499"
                                 z3="0.2313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.8711"
                                 y3="-1.3320"
                                 z3="1.1091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.8943"
                                 y3="-0.5153"
                                 z3="2.2875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.4032"
                                 y3="1.1883"
                                 z3="-1.6651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.5711"
                                 y3="-0.3071"
                                 z3="-1.2506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.1255"
                                 y3="1.6540"
                                 z3="1.6591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.9258"
                                 y3="2.3459"
                                 z3="0.0521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.6162"
                                 y3="-2.4725"
                                 z3="-1.1442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.8684"
                                 y3="-2.4601"
                                 z3="-0.9214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.4216"
                                 y3="-0.5177"
                                 z3="1.9606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.1271"
                                 y3="-1.3233"
                                 z3="0.5613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.8373"
                                 y3="-0.3202"
                                 z3="-1.7674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.9318"
                                 y3="1.1772"
                                 z3="-1.9743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.4026"
                                 y3="2.3753"
                                 z3="0.3892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.5810"
                                 y3="1.6512"
                                 z3="1.9913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-0.8831"
                                 y3="-0.1376"
                                 z3="1.3796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-1.9398"
                                 y3="-1.5815"
                                 z3="0.3632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-4.3961"
                                 y3="1.8727"
                                 z3="-0.4156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.9855"
                                 y3="-2.9470"
                                 z3="0.3372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-6.1742"
                                 y3="-1.8188"
                                 z3="-0.0951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a38" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 22 N 2 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">248.19469999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H22N2O/c20-16(15-2-1-3-18-10-15)19-11-17-7-12-4-13(8-17)6-14(5-12)9-17/h1-3,10,12-14,19H,4-9,11H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,17,20,11,12,13,8,9,10,18,14,5,6,7,16,15,4,3,2,1/E:(4,5,6)(7,8,9)(12,13,14)/CRV:1.3,2.3,3.3,10.3,15.3,16.3,18.2,20.1/rA:42O1NN2CCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4s5;s4s6;s4s7;s5s6;s5s7;s6s7;s2s4;s1s2;s15;s16;s3s16;s17;s3s19;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s2;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="903">0.000000 2.317852 0.000000 4.154344 4.779930 0.000000 3.967838 2.456237 7.105215 0.000000 6.220623 4.348801 8.573848 2.534664 0.000000 5.362192 4.362934 8.203088 2.534730 2.520099 0.000000 6.252662 4.990535 9.585351 2.534754 2.520100 2.520090 0.000000 4.976145 2.930925 7.360782 1.547104 1.538713 2.949829 2.949831 0.000000 3.853089 2.951763 6.926599 1.547115 2.949649 1.538655 2.949758 2.513159 0.000000 5.015813 3.816606 8.514501 1.547082 2.949842 2.949619 1.538760 2.513323 2.513022 0.000000 6.129061 4.630454 8.409184 2.961508 1.537670 1.537728 2.946776 2.507965 2.507849 3.548415 0.000000 6.917761 5.223179 9.755967 2.961484 1.537739 2.946757 1.537621 2.507982 3.548350 2.508025 2.507446 0.000000 6.161356 5.234907 9.433429 2.961589 2.946854 1.537688 1.537748 3.548566 2.507935 2.507853 2.507508 2.507481 0.000000 2.870924 1.453291 6.131382 1.530988 3.888909 3.888918 3.889021 2.526091 2.526082 2.526132 4.361765 4.361811 4.361853 0.000000 1.228193 1.381511 3.735401 3.542449 5.530500 5.064245 6.018375 4.216082 3.584540 4.836606 5.539630 6.419362 6.024382 2.481059 0.000000 2.344853 2.426261 2.389411 4.716118 6.301522 5.975303 7.205260 5.047024 4.634466 6.135471 6.223839 7.407159 7.133095 3.797759 1.485624 0.000000 3.540502 2.824038 2.795299 4.865943 5.905631 5.883268 7.265459 4.791801 4.764242 6.389178 5.809079 7.199179 7.180927 4.261457 2.475140 1.373745 0.000000 2.815513 3.637935 1.351952 5.956800 7.659849 7.197180 8.439611 6.388670 5.827519 7.302902 7.541416 8.729409 8.328447 4.905454 2.471054 1.368831 2.378443 0.000000 4.693783 4.194247 2.417637 6.223183 7.039393 7.076479 8.575646 6.018715 6.061886 7.755432 6.885366 8.411641 8.442529 5.638998 3.743738 2.376199 1.390382 2.728755 0.000000 4.883799 4.954417 1.351948 7.175233 8.265357 8.110980 9.605461 7.162107 6.983851 8.670482 8.085385 9.576918 9.444658 6.393994 4.180796 2.695585 2.378291 2.297583 1.385567 0.000000 7.003344 4.969822 8.945735 3.486270 1.095794 3.472617 3.472314 2.169528 3.941387 3.941358 2.168549 2.168167 3.937644 4.688054 6.184640 6.777892 6.190419 8.146463 7.191224 8.490538 0.000000 5.660593 4.990584 8.329737 3.486095 3.472580 1.095695 3.472327 3.941382 2.169196 3.940936 2.168628 3.937601 2.168168 4.687743 5.458892 6.251987 6.153524 7.389605 7.252824 8.231676 4.308674 0.000000 7.051397 5.911011 10.555410 3.486078 3.472613 3.472517 1.095759 3.941331 3.941207 2.169189 3.937766 2.168524 2.168498 4.687785 6.919188 8.173114 8.302614 9.371039 9.628916 10.631150 4.308273 4.308219 0.000000 4.753976 2.608444 6.563188 2.199443 2.148907 3.339122 3.948970 1.096387 2.777679 3.485506 2.736285 3.451048 4.290578 2.788862 3.805202 4.351096 3.879233 5.715355 5.027225 6.233995 2.462528 4.150889 4.982719 0.000000 5.436768 3.277961 7.742567 2.185419 2.169827 3.953123 3.345944 1.097713 3.477584 2.770425 3.464853 2.756038 4.296553 2.762212 4.652696 5.480268 5.252548 6.777949 6.442336 7.557894 2.489571 4.986461 4.157839 1.761410 0.000000 3.530843 3.310127 7.018873 2.184698 3.952524 2.169606 3.344743 3.477149 1.097737 2.768694 3.464700 4.295481 2.755144 2.761670 3.627361 4.811867 5.209896 5.842179 6.512585 7.265491 4.986132 2.489526 4.156437 3.785661 4.332029 0.000000 3.508539 2.623319 6.049421 2.195726 3.342273 2.155971 3.950922 2.776439 1.097036 3.483387 2.743373 4.293295 3.455801 2.780717 3.056302 3.840855 3.838232 5.051399 5.075729 6.016264 4.154387 2.470858 4.984406 2.590097 3.783168 1.760801 0.000000 5.473827 4.105915 8.870913 2.184314 3.344235 3.952195 2.169404 2.768482 3.476797 1.097659 4.295072 2.754736 3.464506 2.761623 5.234019 6.518370 6.772480 7.664949 8.123128 9.031237 4.155980 4.985492 2.489518 3.781668 2.572276 3.772731 4.340187 0.000000 4.797769 4.116705 8.622715 2.184623 3.952328 3.343821 2.169289 3.477203 2.768269 1.097652 4.294919 3.464519 2.754246 2.762081 4.893509 6.300323 6.759062 7.345243 8.145786 8.933111 4.985820 4.155283 2.489304 4.343500 3.774582 2.570433 3.778895 1.760981 0.000000 7.176212 5.727378 9.397771 3.964124 2.172319 2.172287 3.339050 3.466895 3.466747 4.293221 1.096943 2.757110 2.757108 5.415408 6.617736 7.265852 6.790324 8.572508 7.792068 9.016295 2.495054 2.495193 4.149722 3.730104 4.309540 4.309311 3.738036 5.012712 5.012461 0.000000 5.937053 4.433746 7.713719 3.349812 2.172804 2.172692 3.948236 2.756193 2.755954 4.293462 1.096955 3.466546 3.466479 4.519594 5.226264 5.668225 5.081610 6.972021 6.037828 7.272527 2.497194 2.496939 4.981405 2.527874 3.752327 3.752376 2.535107 5.016483 5.016317 1.761987 0.000000 7.276131 5.449725 10.078275 3.349489 2.172746 3.948142 2.172561 2.755903 4.293210 2.755969 3.466490 1.097019 3.466477 4.519334 6.738260 7.737285 7.544454 9.047009 8.752459 9.909215 2.496524 4.981212 2.496752 3.740881 2.548355 5.016660 5.018218 2.546970 3.752332 3.756287 4.312502 0.000000 7.872133 6.224648 10.640245 3.964114 2.172310 3.339227 2.172282 3.466831 4.293257 3.466913 2.757216 1.096856 2.757310 5.415425 7.382490 8.319098 8.031842 9.651899 9.191075 10.397242 2.494580 4.149744 2.495249 4.291118 3.752816 5.013225 5.007273 3.751784 4.309064 2.551903 3.756307 1.762034 0.000000 7.204309 6.234703 10.340040 3.964208 3.339230 2.172336 2.172323 4.293412 3.466848 3.466785 2.757238 2.757188 1.096921 5.415489 7.035575 8.071696 8.015233 9.284332 9.219893 10.273412 4.149572 2.494866 2.495165 5.002873 5.014133 3.752210 4.297408 4.309133 3.751333 2.551834 3.756229 3.756301 2.552065 0.000000 5.994035 5.469056 9.535577 3.349666 3.948204 2.172650 2.172743 4.293429 2.755928 2.755759 3.466488 3.466466 1.096958 4.519440 6.078777 7.280954 7.514457 8.371729 8.803426 9.688420 4.981244 2.496388 2.496768 5.017103 5.017858 2.547459 3.744488 3.752206 2.546408 3.756192 4.312328 4.312311 3.756396 1.762085 0.000000 2.451553 2.100475 6.264008 2.177178 4.703009 4.210265 4.192743 3.487957 2.790335 2.763668 4.999410 4.984673 4.525190 1.095573 2.570765 4.042026 4.785293 4.950370 6.152076 6.731033 5.601076 4.884646 4.858718 3.805499 3.766202 2.574940 3.148429 3.089839 2.545788 6.014957 5.219898 5.195297 6.002513 5.619894 4.413256 0.000000 3.590820 2.055395 6.575365 2.176096 4.194991 4.702207 4.204576 2.768272 3.487648 2.782721 4.986875 4.523111 4.994906 1.096103 3.152112 4.347878 4.772011 5.390420 6.088608 6.829910 4.863212 5.600287 4.876959 3.124407 2.550728 3.776182 3.787473 2.566095 3.121088 6.004057 5.200385 4.410814 5.617791 6.010851 5.213302 1.767165 0.000000 3.205568 1.013990 4.803806 2.819628 4.159453 4.659030 5.269182 2.727655 3.439942 4.227811 4.588380 5.203889 5.609279 2.116580 2.085743 2.580320 2.515325 3.857957 3.797915 4.732574 4.572738 5.332771 6.228393 2.139388 2.946335 4.031796 3.010213 4.399639 4.736850 5.662599 4.273097 5.349942 6.180453 6.531457 6.013369 2.991418 2.391144 0.000000 3.892537 2.577708 3.879360 4.213992 4.924524 5.122287 6.492300 3.908098 4.153808 5.755216 4.863221 6.283571 6.438951 3.893731 2.737179 2.168797 1.084911 3.382007 2.128083 3.355140 5.144417 5.464267 7.553758 2.918866 4.420411 4.791810 3.245468 6.148584 6.260616 5.825399 4.113942 6.644604 7.074389 7.215221 6.895652 4.598237 4.410838 2.057798 0.000000 2.601778 4.008049 2.054142 6.248852 8.202667 7.578885 8.687060 6.891496 6.138041 7.459832 8.098585 9.139005 8.586409 5.070666 2.720251 2.157212 3.378542 1.084744 3.812267 3.256075 8.784741 7.767506 9.547106 6.351237 7.251098 5.971728 5.488336 7.805554 7.352066 9.143772 7.633672 9.439924 10.092576 9.586024 8.501011 4.891608 5.532970 4.427778 4.309459 0.000000 5.649200 4.866748 3.390638 6.672184 7.106412 7.341852 8.894217 6.238363 6.504522 8.212430 6.940669 8.558679 8.754157 6.270325 4.630676 3.369115 2.159260 3.812397 1.083988 2.155071 7.104536 7.502359 9.968510 5.175965 6.654989 7.081525 5.500253 8.572219 8.709887 7.759223 6.007436 8.900351 9.258839 9.443051 9.221480 6.898188 6.688229 4.313260 2.459706 4.895386 0.000000 5.935787 6.020920 2.062356 8.219939 9.185960 9.072343 10.627274 8.131934 8.003693 9.726534 8.979357 10.540714 10.442325 7.465579 5.264647 3.779956 3.374335 3.261568 2.153146 1.085106 9.340977 9.148783 11.664621 7.164030 8.513318 8.302081 7.008530 10.080773 10.008816 9.868124 8.110330 10.871511 11.331185 11.238128 10.706944 7.815326 7.875703 5.744294 4.265735 4.109931 2.500025 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8807953 0.1682821 0.1575751</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                        <scalar dataType="xsd:string" dictRef="x:label">20  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="244">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="244">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  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|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="244">1.13244 0.85925 0.96963 0.84291 1.27691 1.06424 1.06874 0.43567 0.24947 0.33512 1.15912 0.83113 0.82146 0.70807 0.99665 1.04301 1.08733 0.17283 0.26284 0.30193 1.15979 0.83029 0.89550 0.73425 1.12872 0.97485 0.81879 0.21211 -0.04751 0.28186 1.17432 0.81398 0.72349 0.47198 0.86635 0.86012 0.86586 -0.09501 -0.08816 -0.11332 1.17429 0.81411 0.71980 0.58341 0.85682 0.89744 0.87588 0.02248 0.11823 0.05428 1.17428 0.81411 0.71934 0.58399 0.86065 0.86007 0.91068 0.02358 0.01919 0.15579 1.17429 0.81412 0.71998 0.58203 0.89554 0.87342 0.86206 0.11601 0.05238 0.01359 1.17426 0.81409 0.71992 0.65475 0.89257 0.88319 0.90150 0.18637 0.11197 0.21934 1.17425 0.81410 0.71955 0.65982 0.89750 0.91429 0.86801 0.14951 0.22278 0.10943 1.17426 0.81411 0.71957 0.66030 0.86538 0.89469 0.91767 0.07963 0.18189 0.26277 1.17426 0.81417 0.72185 0.63347 0.92150 0.88656 0.86745 0.23298 0.14406 0.06719 1.17426 0.81417 0.72207 0.63475 0.88814 0.87887 0.90877 0.14785 0.09751 0.19781 1.17426 0.81417 0.72185 0.63506 0.88987 0.90938 0.87679 0.14084 0.19224 0.10873 1.17425 0.81410 0.72745 0.69674 0.80205 0.91036 0.95370 0.04323 0.15442 0.28320 1.17443 0.81399 0.79127 0.20992 0.87999 0.86121 0.79431 0.11557 0.09076 0.11662 1.17425 0.81380 0.75991 0.40100 0.93464 0.93221 0.79724 -0.08932 -0.21485 0.21532 1.17433 0.81397 0.75631 0.51124 0.94951 0.94130 0.75482 0.15494 0.02146 0.22909 1.17435 0.81396 0.76562 0.53708 0.89342 0.97480 0.74760 0.15752 0.20280 0.18857 1.17434 0.81408 0.75669 0.49180 0.92486 0.95099 0.76634 -0.07547 0.17300 0.23155 1.17439 0.81414 0.77119 0.47898 0.96547 0.88508 0.75307 0.17558 0.11318 0.21163 0.52408 0.27054 0.52371 0.26681 0.52377 0.26944 0.52278 0.29438 0.51981 0.26905 0.51848 0.26181 0.51933 0.26790 0.51954 0.27317 0.51893 0.26466 0.51977 0.27450 0.52023 0.28442 0.52009 0.28120 0.51982 0.27324 0.52004 0.27605 0.51971 0.27707 0.51098 0.21998 0.51999 0.24687 0.50067 0.18653 0.52134 0.23784 0.51615 0.19338 0.51830 0.24163 0.52137 0.22807</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">3.7572 -3.9494 2.5084</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.0005</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-133.1704 -119.4958 -119.3914</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">13.3344 -4.6610 2.2732</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-9.1512 4.5234 4.6278 13.3344 -4.6610 2.2732</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">78.2725 -17.2954 1.4155 -22.0290 -47.3132 12.7095 -2.8364 3.2462 7.1733 -2.4060</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8371.9510 -1183.5120 -651.7347 252.3847 -80.4661 67.6625 2.8177 8.4757 4.8130 -1366.4405 -1429.9091 -316.0688 12.2606 -17.2279 -4.3604</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.691545"
                                 y3="2.076869"
                                 z3="-0.725681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.818652"
                                 y3="0.640455"
                                 z3="0.893287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-5.483627"
                                 y3="0.198263"
                                 z3="-0.441692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.686607"
                                 y3="0.529909"
                                 z3="0.445485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.135219"
                                 y3="-1.560615"
                                 z3="0.695684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.747707"
                                 y3="-0.5572"
                                 z3="-1.602201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="4.211489"
                                 y3="0.653028"
                                 z3="0.079805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.888702"
                                 y3="-0.801362"
                                 z3="1.228546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.504393"
                                 y3="0.201677"
                                 z3="-1.064207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.964487"
                                 y3="1.404087"
                                 z3="0.617549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.9327"
                                 y3="-1.880144"
                                 z3="-0.810688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.395622"
                                 y3="-0.670232"
                                 z3="0.871225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.009915"
                                 y3="0.330901"
                                 z3="-1.425999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.476474"
                                 y3="1.332056"
                                 z3="0.997906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.812479"
                                 y3="1.052163"
                                 z3="0.017341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.069455"
                                 y3="0.21869"
                                 z3="0.009211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.106294"
                                 y3="-1.164317"
                                 z3="0.31932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.28534"
                                 y3="0.844652"
                                 z3="-0.376735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.338482"
                                 y3="-1.851004"
                                 z3="0.251907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.496096"
                                 y3="-1.132872"
                                 z3="-0.125815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.262942"
                                 y3="-2.503306"
                                 z3="1.264119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.600465"
                                 y3="-0.784233"
                                 z3="-2.676467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="5.10769"
                                 y3="1.291571"
                                 z3="0.208479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.992193"
                                 y3="-1.447113"
                                 z3="1.115922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.010706"
                                 y3="-0.585749"
                                 z3="2.311171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.349202"
                                 y3="1.139339"
                                 z3="-1.633771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.593472"
                                 y3="-0.413646"
                                 z3="-1.205825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.108095"
                                 y3="1.655077"
                                 z3="1.689596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.835494"
                                 y3="2.361999"
                                 z3="0.073052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.808352"
                                 y3="-2.436972"
                                 z3="-1.200512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.045173"
                                 y3="-2.531299"
                                 z3="-0.946099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.559795"
                                 y3="-0.451134"
                                 z3="1.945863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.29294"
                                 y3="-1.208703"
                                 z3="0.506138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.902472"
                                 y3="-0.192939"
                                 z3="-1.823329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.895891"
                                 y3="1.269906"
                                 z3="-2.004048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.367049"
                                 y3="2.277614"
                                 z3="0.43601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.662948"
                                 y3="1.583778"
                                 z3="2.062189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.013194"
                                 y3="-0.125126"
                                 z3="1.539394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.190761"
                                 y3="-1.71178"
                                 z3="0.573986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-4.278168"
                                 y3="1.90511"
                                 z3="-0.648893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-4.402298"
                                 y3="-2.920778"
                                 z3="0.473735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-6.470804"
                                 y3="-1.629524"
                                 z3="-0.191456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a38" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 22 N 2 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">248.19469999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H22N2O/c20-16(15-2-1-3-18-10-15)19-11-17-7-12-4-13(8-17)6-14(5-12)9-17/h1-3,10,12-14,19H,4-9,11H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,17,20,11,12,13,8,9,10,18,14,5,6,7,16,15,4,3,2,1/E:(4,5,6)(7,8,9)(12,13,14)/CRV:1.3,2.3,3.3,10.3,15.3,16.3,18.2,20.1/rA:42O1NN2CCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4s5;s4s6;s4s7;s5s6;s5s7;s6s7;s2s4;s1s2;s15;s16;s3s16;s17;s3s19;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s2;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="903">0.000000 2.333727 0.000000 4.241426 4.872340 0.000000 3.895720 2.547366 7.232520 0.000000 6.208803 4.529554 8.869712 2.555654 0.000000 5.235797 4.514505 8.346997 2.549658 2.537181 0.000000 6.125516 5.095511 9.719776 2.554194 2.537298 2.537017 0.000000 4.992132 3.085612 7.624971 1.557661 1.553774 2.968271 2.971565 0.000000 3.720883 3.069340 7.015694 1.555670 2.976993 1.552791 2.973356 2.531896 0.000000 4.892396 3.869278 8.599224 1.557810 2.970642 2.970005 1.551860 2.528762 2.531001 0.000000 6.086775 4.830073 8.677010 2.989829 1.553148 1.552707 2.974095 2.532228 2.537383 3.581487 0.000000 6.866606 5.376527 10.003879 2.993385 1.553130 2.974262 1.552826 2.535650 3.586827 2.532844 2.536308 0.000000 6.003791 5.365629 9.545355 2.989953 2.973965 1.553364 1.553012 3.581644 2.534804 2.533917 2.535295 2.535404 0.000000 2.868067 1.471941 6.235442 1.553394 3.940535 3.935523 3.905678 2.568863 2.566454 2.517950 4.429706 4.402832 4.400322 0.000000 1.271507 1.387255 3.796997 3.563659 5.636176 5.099830 6.037500 4.312924 3.590921 4.827371 5.639219 6.498945 6.041832 2.505824 0.000000 2.427247 2.454707 2.456005 4.786159 6.491160 6.085887 7.294229 5.206784 4.698149 6.179296 6.411178 7.567075 7.224258 3.845870 1.508221 0.000000 3.687659 2.969839 2.843849 5.085098 6.265396 6.191135 7.543875 5.090030 5.003851 6.598487 6.185368 7.538399 7.478118 4.419116 2.584169 1.417827 0.000000 2.892732 3.697645 1.363059 6.036495 7.874014 7.275349 8.511243 6.588253 5.865752 7.339044 7.727415 8.900078 8.377121 4.980169 2.512648 1.420971 2.431172 0.000000 4.836335 4.359809 2.447842 6.481352 7.492495 7.438126 8.910769 6.390101 6.331260 8.003916 7.348473 8.835290 8.790439 5.819982 3.855397 2.439870 1.412222 2.768496 0.000000 5.013670 5.105070 1.368157 7.394759 8.680866 8.394725 9.872635 7.515280 7.188077 8.863985 8.489528 9.952598 9.705533 6.558217 4.285312 2.780924 2.431109 2.332271 1.413668 0.000000 7.034504 5.165284 9.311860 3.515022 1.108195 3.502655 3.502112 2.187788 3.978760 3.971756 2.191396 2.190317 3.978371 4.748187 6.321053 7.005948 6.576679 8.418895 7.696215 8.973893 0.000000 5.514782 5.144244 8.444647 3.508374 3.501448 1.107823 3.501165 3.969386 2.184668 3.971372 2.189186 3.977651 2.189462 4.742471 5.486623 6.353480 6.456493 7.440184 7.606731 8.495980 4.349978 0.000000 6.907890 6.001204 10.667429 3.512849 3.501853 3.502290 1.107912 3.972756 3.973832 2.184791 3.978575 2.189736 2.190780 4.698190 6.926947 8.249635 8.573984 9.421848 9.955292 10.882553 4.349547 4.349489 0.000000 4.797124 2.772484 6.860734 2.200070 2.186788 3.355885 3.980954 1.110588 2.780974 3.502522 2.768557 3.499535 4.327741 2.829076 3.914006 4.527327 4.184751 5.944120 5.415326 6.613513 2.508746 4.172309 5.026047 0.000000 5.478930 3.394001 8.022342 2.197844 2.196518 3.982269 3.370016 1.110609 3.502794 2.781637 3.503075 2.787186 4.336303 2.785051 4.749859 5.635085 5.521404 6.993646 6.793646 7.911405 2.518221 5.026305 4.187715 1.791071 0.000000 3.309039 3.366675 6.999588 2.192842 3.988229 2.198876 3.371280 3.500034 1.108015 2.783465 3.507451 4.339381 2.788572 2.779302 3.567913 4.803281 5.382642 5.780575 6.696842 7.368513 5.032795 2.520516 4.188471 3.791833 4.356155 0.000000 3.413870 2.740710 6.155442 2.193642 3.375168 2.195097 3.985058 2.784619 1.108358 3.500080 2.789039 4.340083 3.503557 2.813822 3.071373 3.910651 4.071589 5.106223 5.339958 6.226278 4.194445 2.515581 5.028537 2.572458 3.795712 1.779334 0.000000 5.389621 4.133148 8.971198 2.198736 3.365899 3.982458 2.193856 2.780931 3.502522 1.110362 4.333586 2.781100 3.503377 2.740111 5.231825 6.561175 6.960263 7.719417 8.355302 9.224992 4.182960 5.026970 2.514800 3.798647 2.571366 3.795320 4.357339 0.000000 4.605796 4.121806 8.611301 2.194357 3.983016 3.366883 2.194081 3.498348 2.780680 1.109375 4.334308 3.502215 2.784202 2.735162 4.829331 6.282219 6.913783 7.294583 8.321498 9.037094 5.027181 4.184958 2.515359 4.358288 3.791922 2.572393 3.790303 1.785291 0.000000 7.130855 5.938327 9.688196 4.001686 2.194691 2.195419 3.368952 3.501514 3.505606 4.332573 1.108506 2.785382 2.784348 5.489993 6.726884 7.471292 7.193182 8.772429 8.296010 9.456660 2.525130 2.523684 4.192323 3.778418 4.357806 4.361781 3.798596 5.058453 5.059501 0.000000 5.936907 4.652404 8.024199 3.381726 2.196788 2.195698 3.985642 2.783208 2.788467 4.333289 1.109073 3.505830 3.504668 4.600596 5.352653 5.885106 5.477913 7.196987 6.530626 7.713573 2.523650 2.520865 5.032534 2.556591 3.794227 3.798796 2.580571 5.059884 5.060400 1.783935 0.000000 7.253082 5.588128 10.343716 3.386559 2.196204 3.985432 2.196056 2.787820 4.338451 2.784110 3.505436 1.108965 3.504768 4.555425 6.825318 7.899667 7.869128 9.236338 9.165613 10.289682 2.521510 5.031487 2.521053 3.795860 2.578648 5.064710 5.066188 2.570842 3.793989 3.795774 4.360488 0.000000 7.816354 6.396939 10.909277 4.004008 2.194431 3.368643 2.194843 3.503803 4.336846 3.501539 2.784887 1.108341 2.783825 5.467690 7.472444 8.497884 8.401428 9.835608 9.656163 10.807794 2.524168 4.190295 2.524735 4.350299 3.797272 5.064146 5.064379 3.791484 4.356204 2.573966 3.795555 1.784439 0.000000 7.059599 6.387943 10.484895 4.001477 3.367365 2.196497 2.194320 4.332082 3.504130 3.502023 2.784260 2.783043 1.108575 5.465751 7.073113 8.190193 8.347146 9.358693 9.615146 10.578055 4.190249 2.525215 2.524704 5.049993 5.060702 3.799556 4.358613 4.356098 3.794255 2.573069 3.794946 3.793534 2.571119 0.000000 5.788338 5.569352 9.568946 3.380642 3.984850 2.195022 2.196038 4.332277 2.782746 2.785370 3.503521 3.504435 1.108546 4.550605 6.059614 7.326275 7.768788 8.352337 9.090342 9.874742 5.031766 2.519874 2.522737 5.054489 5.061472 2.576776 3.791765 3.796312 2.575161 3.793979 4.358161 4.359420 3.794243 1.784876 0.000000 2.372264 2.072506 6.270923 2.189931 4.739431 4.225873 4.188780 3.524718 2.802449 2.746396 5.042200 5.010849 4.530701 1.105342 2.535224 4.028757 4.891280 4.935450 6.262699 6.806139 5.650589 4.904138 4.847445 3.837535 3.796931 2.558181 3.160660 3.077721 2.496414 6.062021 5.277497 5.225403 6.035207 5.637226 4.407049 0.000000 3.682254 2.109817 6.780078 2.184548 4.226898 4.728399 4.169926 2.808260 3.520310 2.723299 5.040234 4.520156 4.993931 1.109429 3.254498 4.473143 4.979638 5.565987 6.331599 7.078232 4.909291 5.640594 4.824661 3.192197 2.566183 3.785312 3.830723 2.474400 3.046679 6.058483 5.281496 4.397705 5.626373 6.018932 5.204298 1.792602 0.000000 3.231023 1.020497 4.900414 2.985738 4.470101 4.919418 5.480258 2.995817 3.636452 4.360073 4.916610 5.477123 5.850909 2.153068 2.083629 2.586093 2.636203 3.913945 3.961543 4.887217 4.900699 5.591640 6.422116 2.438966 3.154645 4.153163 3.193876 4.491849 4.811273 6.008246 4.617461 5.597294 6.481441 6.804969 6.212987 2.982564 2.450126 0.000000 4.036362 2.741833 3.939903 4.480588 5.329515 5.518814 6.842904 4.230759 4.472042 6.023879 5.309946 6.674849 6.827948 4.069250 2.844703 2.194947 1.096710 3.438965 2.176195 3.427842 5.553888 5.863586 7.900702 3.239589 4.683810 5.053159 3.550328 6.376377 6.489211 6.297944 4.574430 7.002948 7.500898 7.639892 7.251486 4.740960 4.606420 2.199124 0.000000 2.593456 3.993234 2.099856 6.218311 8.293217 7.505643 8.612374 6.991427 6.042531 7.369596 8.145609 9.174845 8.471974 5.064283 2.692769 2.176718 3.425217 1.094849 3.863091 3.314558 8.942152 7.658930 9.444884 6.490661 7.383515 5.763999 5.423991 7.751640 7.164784 9.195094 7.730116 9.507588 10.130944 9.490272 8.309943 4.784748 5.645161 4.423858 4.351391 0.000000 5.810616 5.069608 3.425741 6.998772 7.662471 7.811439 9.334056 6.681193 6.855946 8.543692 7.518967 9.089904 9.216709 6.493364 4.764422 3.442168 2.188293 3.862051 1.094394 2.180015 7.717181 7.970401 10.404524 5.628910 7.067895 7.348870 5.836467 8.878219 8.969611 8.393566 6.613434 9.411982 9.845298 9.964756 9.620872 7.054883 6.962106 4.520766 2.522424 4.956300 0.000000 6.071578 6.186783 2.092353 8.462399 9.647147 9.387280 10.926802 8.519601 8.229141 9.943943 9.427203 10.960326 10.733724 7.645274 5.379129 3.876253 3.434711 3.306376 2.189160 1.095914 9.880688 9.443395 11.947982 7.578841 8.904416 8.420176 7.239564 10.299625 10.129630 10.360078 8.596776 11.297382 11.791921 11.579214 10.916068 7.900359 8.142152 5.919845 4.348728 4.184560 2.527555 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8779527 0.1591066 0.1506366</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= 236 236 237 237 237 MxSgAt= 42 MxSgA2= 42.</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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= 13530 NPrTT= 68382 LenC2= 11954 LenP2D= 38729.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 244 RedAO= T EigKep= 1.29D-03 NBF= 244</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 236 236 236 236 236 MxSgAt= 42 MxSgA2= 42.</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">-844.203425367691</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-844.166140228903</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.037285138788</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-844.469857296045</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.303717067143</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-844.443724474215</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.026132821831</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-844.600735242733</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.157010768518</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-844.613737747619</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.013002504886</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-844.614279535594</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000541787976</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-844.614604079209</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000324543615</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-844.614616311464</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012232255</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-844.614535301782</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000081009682</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-844.614538159601</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002857819</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-844.614536927847</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001231754</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-844.614540796757</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003868910</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-844.614541156843</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000360087</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-844.614541162733</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005889</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-844.614541163017</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000284</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-844.614541163070</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000054</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-844.614541163071</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000001</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-844.614541163</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.415596646453e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.122524946120e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.857429555253e+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">IVT=      200170 IEndB=      200170 NGot=   402653184 MDV=   402529435</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402529435 LenY=   402469458</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">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.47819209e+00 -1.55379545e+00 9.86894118e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="42">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="42">8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010452047 0.054065894 -0.028497191</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006997467 0.009163255 -0.003440037</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011168043 0.003746451 -0.001598553</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002837221 -0.001400334 -0.002435864</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001226363 0.001885992 -0.001082635</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000981998 0.001105438 0.003300824</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002742500 -0.001269200 -0.000563346</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004884683 -0.001975141 0.000183472</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001907518 -0.001213787 -0.002907616</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000516697 -0.000335247 0.000519277</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000229808 -0.002456286 -0.001447677</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002916471 -0.000245841 0.001469830</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002345175 0.000635350 -0.002624196</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003137730 -0.002846579 0.004438823</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006471126 -0.035008657 0.021767735</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.039252341 0.009702400 0.008256558</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002483950 -0.031836876 0.004169298</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.033323080 0.018444535 -0.007100920</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005549210 -0.015098968 0.002829889</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022213209 -0.003965278 -0.002161404</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000249671 -0.006474364 0.004251853</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001342081 -0.001375965 -0.007236145</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006104341 0.004190846 0.001154240</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008093907 -0.003320615 -0.002353189</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001069563 0.002889624 0.007901702</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001043741 0.006502937 -0.002428656</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007020764 -0.002171006 0.001508221</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000206411 0.001616471 0.007933192</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001697941 0.006206286 -0.004090555</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005733037 -0.004286855 -0.002256098</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006591605 -0.004361488 -0.001202184</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001220998 0.001508123 0.007584428</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005899349 -0.004097440 -0.002316946</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006195807 -0.003836538 -0.002556584</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000404205 0.006410815 -0.004052763</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004692159 0.002910718 -0.004692123</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006542165 0.004071638 0.008413542</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002431295 -0.002636116 0.001938194</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007786738 -0.000162287 0.000151509</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005130389 0.007101224 -0.001146895</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001093173 -0.006943674 0.000677049</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006499993 -0.004839457 -0.000258060</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.054065894</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.009926234</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-844.630625219927</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-844.630717605224</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000092385296</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-844.630715236190</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002369033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-844.630718899294</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003663103</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-844.631220872985</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000501973692</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-844.631224819648</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003946663</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-844.631222984204</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001835445</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-844.631225219347</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002235143</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-844.631225330423</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000111076</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-844.631225331871</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001449</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-844.631225332470</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000598</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-844.631225332525</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000055</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-844.631225332525</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</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">-844.631225333</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">13</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.402758751856e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.071065110628e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.832566260574e+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">IVT=      200170 IEndB=      200170 NGot=   402653184 MDV=   402529435</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402529435 LenY=   402469458</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">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="244">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244</array>
                     <array dataType="xsd:string" dictRef="x:label" size="244">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="244">-18.735043 -14.032762 -14.008441 -10.007450 -9.948215 -9.944000 -9.941799 -9.938098 -9.931296 -9.930224 -9.911430 -9.900665 -9.898216 -9.895775 -9.894607 -9.890436 -9.888181 -9.887442 -9.885302 -9.883710 -0.948226 -0.873892 -0.849051 -0.789603 -0.751340 -0.715928 -0.705444 -0.693847 -0.691507 -0.635641 -0.601614 -0.598750 -0.590680 -0.580022 -0.542416 -0.523585 -0.521277 -0.514196 -0.493380 -0.466367 -0.457406 -0.447693 -0.421680 -0.406739 -0.404269 -0.402869 -0.399435 -0.399323 -0.384511 -0.375154 -0.371461 -0.360774 -0.359216 -0.357091 -0.352079 -0.343889 -0.342428 -0.332954 -0.330453 -0.326996 -0.287140 -0.285490 -0.284420 -0.282538 -0.280382 -0.271346 -0.254966 -0.247944 -0.241399 -0.240793 -0.216803 -0.214057 -0.202310 -0.085605 -0.069010 -0.004519 0.037589 0.068807 0.077436 0.089694 0.097026 0.102116 0.103722 0.108760 0.113440 0.118161 0.122727 0.123981 0.128382 0.131052 0.137297 0.142199 0.145911 0.147536 0.153367 0.163206 0.164739 0.177387 0.182217 0.186606 0.187653 0.190792 0.192952 0.195337 0.202596 0.204354 0.210184 0.222388 0.223205 0.225962 0.230121 0.233759 0.240610 0.244089 0.253142 0.257223 0.268460 0.271291 0.273887 0.277481 0.278585 0.282692 0.296040 0.301115 0.308949 0.315355 0.324248 0.330543 0.333902 0.339730 0.347157 0.351387 0.361917 0.367990 0.377136 0.379656 0.384329 0.389928 0.396727 0.406957 0.408878 0.411606 0.417334 0.428729 0.432602 0.441922 0.455848 0.463357 0.464272 0.467201 0.477264 0.486915 0.499519 0.506388 0.510713 0.526373 0.529258 0.537459 0.544998 0.549671 0.551486 0.563038 0.579560 0.607374 0.608889 0.620970 0.634085 0.657962 0.662456 0.688482 0.702628 0.714185 0.724694 0.730304 0.752384 0.787539 0.800585 0.805868 0.825350 0.833024 0.844224 0.855311 0.878438 0.881637 0.903431 0.911994 0.923739 0.930171 0.936982 0.956396 0.961284 1.000400 1.036570 1.039871 1.043515 1.049815 1.059321 1.068370 1.073195 1.115345 1.120340 1.127102 1.143176 1.176580 1.179810 1.184183 1.190381 1.209395 1.216856 1.237884 1.245931 1.258754 1.269343 1.278009 1.325533 1.358156 1.375659 1.385319 1.464576 1.474740 1.487231 1.507005 1.567652 1.719359 22.304312 22.444288 22.470089 22.556390 22.575985 22.579775 22.598395 22.601401 22.643970 22.655005 22.680540 22.682187 22.683256 22.697191 22.706581 22.711363 22.713558 31.498168 31.516855 41.569202</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="244">29.117534 22.045345 22.046550 15.957020 15.955835 15.954256 15.954787 15.953305 15.955068 15.957220 15.959147 15.958976 15.958918 15.958844 15.956815 15.956764 15.957499 15.957486 15.957489 15.956599 2.437331 1.837439 2.081773 1.275508 1.708661 1.547599 1.586523 1.388666 1.389189 1.576124 1.419647 1.415934 1.607202 1.596237 1.582871 1.297714 1.374221 1.344057 1.200160 1.018056 1.345687 1.487216 1.391638 1.289642 1.118430 1.233002 1.036720 1.029117 1.156782 1.171999 1.372752 1.615123 1.115701 1.413528 1.200188 1.104032 1.109335 1.558832 1.433498 1.362043 1.321486 1.326171 1.275482 1.268448 1.276754 1.331741 1.390397 1.410067 1.341161 1.335020 1.906298 2.092213 2.157068 1.685691 1.548977 2.023660 1.311718 1.099185 1.778126 1.227331 1.264966 1.109725 1.128826 1.195497 1.176728 1.146891 1.238467 1.154468 1.318080 1.202760 1.189831 1.303289 1.273266 1.383690 1.428320 1.449536 1.485951 1.312804 1.312768 1.312246 1.330547 1.384511 1.387301 1.394325 1.167939 1.446720 1.315241 1.338671 1.396250 1.529096 1.551454 1.605176 1.628568 1.576414 1.523064 1.406733 1.576103 1.539038 1.580448 1.402972 1.260468 1.126300 1.606742 1.202962 1.675033 1.452061 1.499979 1.631547 1.599202 1.786827 1.959254 1.789990 1.959757 1.968221 1.914167 1.990955 1.946788 2.215158 2.426014 1.975435 1.767845 1.995662 1.802403 1.565491 1.884807 2.250729 2.786294 2.431428 2.400603 2.186588 2.163671 2.029318 2.200170 2.493329 2.151146 2.282058 2.335238 2.302540 2.204323 2.318107 2.346724 2.247995 3.101817 2.203511 2.424436 2.213869 1.983729 2.159317 2.131748 1.731469 2.086844 2.048592 1.598036 1.792577 2.271638 2.365948 2.411402 2.330503 2.075073 2.659150 2.603642 2.584140 2.707453 2.375479 2.873906 2.698375 2.770460 2.883631 2.936352 3.073366 3.020693 3.045607 3.051139 3.030162 3.136745 3.148726 3.119257 3.023702 2.917955 2.783818 2.772518 2.732496 2.793282 2.797325 2.825893 2.734228 2.763685 2.754205 2.765113 2.874323 2.764888 2.768032 2.822449 2.861749 2.988107 2.961573 2.883260 2.878946 3.192464 3.431670 3.303962 3.084946 3.573975 5.125968 57.409788 57.421508 57.409192 57.400994 57.412652 57.401553 57.417920 57.417231 57.392759 57.403381 57.396957 57.391292 57.361337 57.387618 57.388851 57.389173 57.388761 80.070804 80.071233 105.843850</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.402758751856D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT5093.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-31T21:02:06.000+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="42">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="42">O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="42">-0.234367 -0.384367 0.011358 0.520379 -0.116755 -0.121671 -0.103420 -0.557955 -0.529235 -0.570250 -0.463500 -0.464222 -0.463194 -0.559505 0.151924 0.275797 -0.306956 -0.455737 -0.208188 -0.342713 0.205382 0.209482 0.206782 0.182834 0.211134 0.219714 0.212771 0.207289 0.216411 0.205732 0.195353 0.198711 0.206945 0.203913 0.203219 0.269039 0.233142 0.312804 0.240820 0.290469 0.240076 0.250555</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="68">-9.94400 -9.94180 -9.93810 -9.93130 -9.93022 -9.91143 -9.90066 -9.89822 -9.89577 -9.89461 -9.89044 -9.88818 -9.88744 -9.88530 -9.88371 -0.94823 -0.87389 -0.84905 -0.78960 -0.75134 -0.71593 -0.70544 -0.69385 -0.69151 -0.63564 -0.60161 -0.59875 -0.59068 -0.58002 -0.54242 -0.52358 -0.52128 -0.51420 -0.49338 -0.46637 -0.45741 -0.44769 -0.42168 -0.40674 -0.40427 -0.40287 -0.39943 -0.39932 -0.38451 -0.37515 -0.37146 -0.36077 -0.35922 -0.35709 -0.35208 -0.34389 -0.34243 -0.33295 -0.33045 -0.32700 -0.28714 -0.28549 -0.28442 -0.28254 -0.28038 -0.27135 -0.25497 -0.24794 -0.24140 -0.24079 -0.21680 -0.21406 -0.20231</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="171">-0.08560 -0.06901 -0.00452 0.03759 0.06881 0.07744 0.08969 0.09703 0.10212 0.10372 0.10876 0.11344 0.11816 0.12273 0.12398 0.12838 0.13105 0.13730 0.14220 0.14591 0.14754 0.15337 0.16321 0.16474 0.17739 0.18222 0.18661 0.18765 0.19079 0.19295 0.19534 0.20260 0.20435 0.21018 0.22239 0.22320 0.22596 0.23012 0.23376 0.24061 0.24409 0.25314 0.25722 0.26846 0.27129 0.27389 0.27748 0.27858 0.28269 0.29604 0.30112 0.30895 0.31535 0.32425 0.33054 0.33390 0.33973 0.34716 0.35139 0.36192 0.36799 0.37714 0.37966 0.38433 0.38993 0.39673 0.40696 0.40888 0.41161 0.41733 0.42873 0.43260 0.44192 0.45585 0.46336 0.46427 0.46720 0.47726 0.48691 0.49952 0.50639 0.51071 0.52637 0.52926 0.53746 0.54500 0.54967 0.55149 0.56304 0.57956 0.60737 0.60889 0.62097 0.63409 0.65796 0.66246 0.68848 0.70263 0.71418 0.72469 0.73030 0.75238 0.78754 0.80059 0.80587 0.82535 0.83302 0.84422 0.85531 0.87844 0.88164 0.90343 0.91199 0.92374 0.93017 0.93698 0.95640 0.96128 1.00040 1.03657 1.03987 1.04351 1.04982 1.05932 1.06837 1.07319 1.11535 1.12034 1.12710 1.14318 1.17658 1.17981 1.18418 1.19038 1.20940 1.21686 1.23788 1.24593 1.25875 1.26934 1.27801 1.32553 1.35816 1.37566 1.38532 1.46458 1.47474 1.48723 1.50700 1.56765 1.71936 22.30431 22.44429 22.47009 22.55639 22.57598 22.57977 22.59840 22.60140 22.64397 22.65501 22.68054 22.68219 22.68326 22.69719 22.70658 22.71136 22.71356 31.49817 31.51685 41.56920</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="244">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
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                               delimiter="|"
                               dictRef="x:label"
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                            dictRef="x:d"
                            size="3">1.25483278e+00 -1.58463057e+00 1.15860636e+00</array>
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                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C17H22N2O1)]</scalar>
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                         size="3"
                         units="nonsi:debye">1.2548328 -1.5846306 1.1586064</array>
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                  <atom elementType="H"
                        id="a32"
                        x3="4.55979458"
                        y3="-0.45113357"
                        z3="1.94586281"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.29293996"
                        y3="-1.20870253"
                        z3="0.50613751"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.90247242"
                        y3="-0.19293925"
                        z3="-1.82332892"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.89589088"
                        y3="1.26990633"
                        z3="-2.00404805"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.3670489"
                        y3="2.27761429"
                        z3="0.43601018"/>
                  <atom elementType="H"
                        id="a37"
                        x3="0.66294778"
                        y3="1.58377793"
                        z3="2.06218875"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.01319377"
                        y3="-0.12512623"
                        z3="1.5393937"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-2.19076079"
                        y3="-1.71178048"
                        z3="0.57398611"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-4.27816757"
                        y3="1.90511049"
                        z3="-0.64889345"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-4.40229776"
                        y3="-2.92077825"
                        z3="0.47373547"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-6.4708039"
                        y3="-1.62952394"
                        z3="-0.19145616"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a38" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">248.19469999999984</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H22N2O/c20-16(15-2-1-3-18-10-15)19-11-17-7-12-4-13(8-17)6-14(5-12)9-17/h1-3,10,12-14,19H,4-9,11H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,17,20,11,12,13,8,9,10,18,14,5,6,7,16,15,4,3,2,1/E:(4,5,6)(7,8,9)(12,13,14)/CRV:1.3,2.3,3.3,10.3,15.3,16.3,18.2,20.1/rA:42O1NN2CCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4s5;s4s6;s4s7;s5s6;s5s7;s6s7;s2s4;s1s2;s15;s16;s3s16;s17;s3s19;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s2;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2072</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000064197</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">31-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">120</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C17H22N2O)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.69155"
                        y3="2.07687"
                        z3="-0.72568"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-0.81865"
                        y3="0.64046"
                        z3="0.89329"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-5.48363"
                        y3="0.19826"
                        z3="-0.44169"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.68661"
                        y3="0.52991"
                        z3="0.44549"/>
                  <atom elementType="C"
                        id="a5"
                        x3="3.13522"
                        y3="-1.56062"
                        z3="0.69568"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.74771"
                        y3="-0.5572"
                        z3="-1.6022"/>
                  <atom elementType="C"
                        id="a7"
                        x3="4.21149"
                        y3="0.65303"
                        z3="0.07981"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.8887"
                        y3="-0.80136"
                        z3="1.22855"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.50439"
                        y3="0.20168"
                        z3="-1.06421"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.96449"
                        y3="1.40409"
                        z3="0.61755"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.9327"
                        y3="-1.88014"
                        z3="-0.81069"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.39562"
                        y3="-0.67023"
                        z3="0.87123"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.00992"
                        y3="0.3309"
                        z3="-1.4260"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.47647"
                        y3="1.33206"
                        z3="0.99791"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.81248"
                        y3="1.05216"
                        z3="0.01734"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.06946"
                        y3="0.21869"
                        z3="0.00921"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.10629"
                        y3="-1.16432"
                        z3="0.31932"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.28534"
                        y3="0.84465"
                        z3="-0.37674"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.33848"
                        y3="-1.8510"
                        z3="0.25191"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-5.4961"
                        y3="-1.13287"
                        z3="-0.12582"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.26294"
                        y3="-2.50331"
                        z3="1.26412"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.60047"
                        y3="-0.78423"
                        z3="-2.67647"/>
                  <atom elementType="H"
                        id="a23"
                        x3="5.10769"
                        y3="1.29157"
                        z3="0.20848"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.99219"
                        y3="-1.44711"
                        z3="1.11592"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.01071"
                        y3="-0.58575"
                        z3="2.31117"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.3492"
                        y3="1.13934"
                        z3="-1.63377"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.59347"
                        y3="-0.41365"
                        z3="-1.20583"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.1081"
                        y3="1.65508"
                        z3="1.6896"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.83549"
                        y3="2.3620"
                        z3="0.07305"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.80835"
                        y3="-2.43697"
                        z3="-1.20051"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.04517"
                        y3="-2.5313"
                        z3="-0.9461"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.5598"
                        y3="-0.45113"
                        z3="1.94586"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.29294"
                        y3="-1.2087"
                        z3="0.50614"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.90247"
                        y3="-0.19294"
                        z3="-1.82333"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.89589"
                        y3="1.26991"
                        z3="-2.00405"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.36705"
                        y3="2.27761"
                        z3="0.43601"/>
                  <atom elementType="H"
                        id="a37"
                        x3="0.66295"
                        y3="1.58378"
                        z3="2.06219"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.01319"
                        y3="-0.12513"
                        z3="1.53939"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-2.19076"
                        y3="-1.71178"
                        z3="0.57399"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-4.27817"
                        y3="1.90511"
                        z3="-0.64889"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-4.4023"
                        y3="-2.92078"
                        z3="0.47374"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-6.4708"
                        y3="-1.62952"
                        z3="-0.19146"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a38" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
               </bondArray>
               <formula concise="C 17 H 22 N 2 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">248.19469999999984</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/C17H22N2O/c20-16(15-2-1-3-18-10-15)19-11-17-7-12-4-13(8-17)6-14(5-12)9-17/h1-3,10,12-14,19H,4-9,11H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,17,20,11,12,13,8,9,10,18,14,5,6,7,16,15,4,3,2,1/E:(4,5,6)(7,8,9)(12,13,14)/CRV:1.3,2.3,3.3,10.3,15.3,16.3,18.2,20.1/rA:42O1NN2CCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4s5;s4s6;s4s7;s5s6;s5s7;s6s7;s2s4;s1s2;s15;s16;s3s16;s17;s3s19;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s2;s17;s18;s19;s20;/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-329.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=000064197-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=3GB</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">000064197</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">15.9949146 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 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="42">0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000286 0.000077 0.123445 0.026593</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">-6.704253e-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">1553.5917841641</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">244</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">568</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">244</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">73</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">73</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.691545"
                                 y3="2.076869"
                                 z3="-0.725681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.818652"
                                 y3="0.640455"
                                 z3="0.893287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-5.483627"
                                 y3="0.198263"
                                 z3="-0.441692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.686607"
                                 y3="0.529909"
                                 z3="0.445485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.135219"
                                 y3="-1.560615"
                                 z3="0.695684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.747707"
                                 y3="-0.5572"
                                 z3="-1.602201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="4.211489"
                                 y3="0.653028"
                                 z3="0.079805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.888702"
                                 y3="-0.801362"
                                 z3="1.228546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.504393"
                                 y3="0.201677"
                                 z3="-1.064207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.964487"
                                 y3="1.404087"
                                 z3="0.617549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.9327"
                                 y3="-1.880144"
                                 z3="-0.810688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.395622"
                                 y3="-0.670232"
                                 z3="0.871225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.009915"
                                 y3="0.330901"
                                 z3="-1.425999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.476474"
                                 y3="1.332056"
                                 z3="0.997906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.812479"
                                 y3="1.052163"
                                 z3="0.017341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.069455"
                                 y3="0.21869"
                                 z3="0.009211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.106294"
                                 y3="-1.164317"
                                 z3="0.31932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.28534"
                                 y3="0.844652"
                                 z3="-0.376735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.338482"
                                 y3="-1.851004"
                                 z3="0.251907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.496096"
                                 y3="-1.132872"
                                 z3="-0.125815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.262942"
                                 y3="-2.503306"
                                 z3="1.264119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.600465"
                                 y3="-0.784233"
                                 z3="-2.676467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="5.10769"
                                 y3="1.291571"
                                 z3="0.208479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.992193"
                                 y3="-1.447113"
                                 z3="1.115922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.010706"
                                 y3="-0.585749"
                                 z3="2.311171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.349202"
                                 y3="1.139339"
                                 z3="-1.633771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.593472"
                                 y3="-0.413646"
                                 z3="-1.205825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.108095"
                                 y3="1.655077"
                                 z3="1.689596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.835494"
                                 y3="2.361999"
                                 z3="0.073052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.808352"
                                 y3="-2.436972"
                                 z3="-1.200512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.045173"
                                 y3="-2.531299"
                                 z3="-0.946099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.559795"
                                 y3="-0.451134"
                                 z3="1.945863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.29294"
                                 y3="-1.208703"
                                 z3="0.506138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.902472"
                                 y3="-0.192939"
                                 z3="-1.823329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.895891"
                                 y3="1.269906"
                                 z3="-2.004048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.367049"
                                 y3="2.277614"
                                 z3="0.43601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.662948"
                                 y3="1.583778"
                                 z3="2.062189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.013194"
                                 y3="-0.125126"
                                 z3="1.539394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.190761"
                                 y3="-1.71178"
                                 z3="0.573986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-4.278168"
                                 y3="1.90511"
                                 z3="-0.648893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-4.402298"
                                 y3="-2.920778"
                                 z3="0.473735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-6.470804"
                                 y3="-1.629524"
                                 z3="-0.191456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a38" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 22 N 2 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">248.19469999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H22N2O/c20-16(15-2-1-3-18-10-15)19-11-17-7-12-4-13(8-17)6-14(5-12)9-17/h1-3,10,12-14,19H,4-9,11H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,17,20,11,12,13,8,9,10,18,14,5,6,7,16,15,4,3,2,1/E:(4,5,6)(7,8,9)(12,13,14)/CRV:1.3,2.3,3.3,10.3,15.3,16.3,18.2,20.1/rA:42O1NN2CCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4s5;s4s6;s4s7;s5s6;s5s7;s6s7;s2s4;s1s2;s15;s16;s3s16;s17;s3s19;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s2;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="903">0.000000 2.333728 0.000000 4.241426 4.872340 0.000000 3.895719 2.547365 7.232519 0.000000 6.208802 4.529553 8.869712 2.555654 0.000000 5.235797 4.514505 8.346997 2.549658 2.537180 0.000000 6.125516 5.095511 9.719776 2.554194 2.537298 2.537017 0.000000 4.992132 3.085612 7.624971 1.557662 1.553773 2.968271 2.971565 0.000000 3.720882 3.069340 7.015694 1.555670 2.976992 1.552792 2.973357 2.531896 0.000000 4.892396 3.869277 8.599223 1.557810 2.970642 2.970005 1.551861 2.528762 2.531001 0.000000 6.086774 4.830072 8.677010 2.989828 1.553148 1.552706 2.974095 2.532228 2.537383 3.581486 0.000000 6.866606 5.376527 10.003879 2.993385 1.553130 2.974262 1.552826 2.535650 3.586827 2.532844 2.536308 0.000000 6.003790 5.365629 9.545355 2.989953 2.973964 1.553364 1.553011 3.581644 2.534804 2.533917 2.535295 2.535404 0.000000 2.868066 1.471940 6.235442 1.553393 3.940534 3.935523 3.905679 2.568863 2.566454 2.517949 4.429705 4.402832 4.400322 0.000000 1.271507 1.387255 3.796997 3.563658 5.636175 5.099830 6.037500 4.312924 3.590921 4.827370 5.639218 6.498945 6.041831 2.505824 0.000000 2.427248 2.454708 2.456004 4.786159 6.491159 6.085888 7.294229 5.206784 4.698149 6.179296 6.411178 7.567075 7.224258 3.845870 1.508221 0.000000 3.687659 2.969839 2.843849 5.085098 6.265396 6.191136 7.543876 5.090031 5.003851 6.598486 6.185368 7.538399 7.478118 4.419116 2.584170 1.417827 0.000000 2.892731 3.697645 1.363059 6.036494 7.874013 7.275349 8.511243 6.588253 5.865752 7.339044 7.727414 8.900077 8.377121 4.980168 2.512648 1.420971 2.431172 0.000000 4.836335 4.359810 2.447842 6.481351 7.492494 7.438126 8.910769 6.390101 6.331259 8.003916 7.348472 8.835290 8.790439 5.819982 3.855398 2.439870 1.412222 2.768497 0.000000 5.013670 5.105070 1.368157 7.394758 8.680865 8.394725 9.872635 7.515280 7.188077 8.863984 8.489527 9.952598 9.705532 6.558217 4.285313 2.780924 2.431108 2.332272 1.413668 0.000000 7.034504 5.165284 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                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C17H22N2O</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.817055"
                                 y3="-2.122173"
                                 z3="0.61329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.941941"
                                 y3="-0.60381"
                                 z3="-0.927825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-5.610913"
                                 y3="-0.236088"
                                 z3="0.415746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.562011"
                                 y3="-0.513276"
                                 z3="-0.468371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.008454"
                                 y3="1.589055"
                                 z3="-0.607556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.616398"
                                 y3="0.468999"
                                 z3="1.634998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="4.08611"
                                 y3="-0.651879"
                                 z3="-0.102827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.764327"
                                 y3="0.856533"
                                 z3="-1.181814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.375486"
                                 y3="-0.262881"
                                 z3="1.055643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.841499"
                                 y3="-1.375969"
                                 z3="-0.681542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.801645"
                                 y3="1.830904"
                                 z3="0.912644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.270496"
                                 y3="0.710335"
                                 z3="-0.825074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.880244"
                                 y3="-0.407406"
                                 z3="1.416942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.354375"
                                 y3="-1.287592"
                                 z3="-1.064259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.937458"
                                 y3="-1.060965"
                                 z3="-0.076689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.195567"
                                 y3="-0.230518"
                                 z3="-0.029263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.233466"
                                 y3="1.16649"
                                 z3="-0.268357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.411597"
                                 y3="-0.876862"
                                 z3="0.320978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.466743"
                                 y3="1.847343"
                                 z3="-0.169165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.624357"
                                 y3="1.10944"
                                 z3="0.168304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.13637"
                                 y3="2.559729"
                                 z3="-1.126716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.466098"
                                 y3="0.640632"
                                 z3="2.719075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.983493"
                                 y3="-1.281925"
                                 z3="-0.261621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.866667"
                                 y3="1.494598"
                                 z3="-1.038681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.889396"
                                 y3="0.696702"
                                 z3="-2.273721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.220093"
                                 y3="-1.228624"
                                 z3="1.576115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.463381"
                                 y3="0.343295"
                                 z3="1.226138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.988192"
                                 y3="-1.571645"
                                 z3="-1.764637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.712395"
                                 y3="-2.360622"
                                 z3="-0.187071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.675547"
                                 y3="2.36813"
                                 z3="1.332727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.912901"
                                 y3="2.473211"
                                 z3="1.078834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.437718"
                                 y3="0.546666"
                                 z3="-1.909072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.166152"
                                 y3="1.23052"
                                 z3="-0.430577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.771075"
                                 y3="0.096513"
                                 z3="1.842879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.765997"
                                 y3="-1.374874"
                                 z3="1.945927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.244778"
                                 y3="-2.260773"
                                 z3="-0.551729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.543915"
                                 y3="-1.484344"
                                 z3="-2.139525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.135853"
                                 y3="0.193568"
                                 z3="-1.534456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.318018"
                                 y3="1.727364"
                                 z3="-0.492293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-4.403701"
                                 y3="-1.949839"
                                 z3="0.538583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-4.531425"
                                 y3="2.926981"
                                 z3="-0.336179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-6.599896"
                                 y3="1.600908"
                                 z3="0.256687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a38" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 22 N 2 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">248.19469999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H22N2O/c20-16(15-2-1-3-18-10-15)19-11-17-7-12-4-13(8-17)6-14(5-12)9-17/h1-3,10,12-14,19H,4-9,11H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,17,20,11,12,13,8,9,10,18,14,5,6,7,16,15,4,3,2,1/E:(4,5,6)(7,8,9)(12,13,14)/CRV:1.3,2.3,3.3,10.3,15.3,16.3,18.2,20.1/rA:42O1NN2CCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4s5;s4s6;s4s7;s5s6;s5s7;s6s7;s2s4;s1s2;s15;s16;s3s16;s17;s3s19;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s2;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8779527 0.1591066 0.1506366</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= 13530 NPrTT= 68382 LenC2= 11954 LenP2D= 38729.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 244 RedAO= T EigKep= 1.29D-03 NBF= 244</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 236 236 236 236 236 MxSgAt= 42 MxSgA2= 42.</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">-844.239302472325</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-844.110396147719</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.128906324606</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-844.430095204636</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.319699056918</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-844.487940612532</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.057845407896</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-844.624545889329</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.136605276797</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-844.629416620479</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004870731150</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-844.630327524522</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000910904043</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-844.630579817789</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000252293267</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-844.630592362244</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012544455</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-844.631031666975</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000439304731</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-844.631034334729</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002667754</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-844.631031924696</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002410033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-844.631036187762</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004263066</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-844.631036446455</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000258693</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-844.631036458944</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012489</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-844.631036459351</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000407</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-844.631036459547</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000196</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-844.631036459552</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</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">-844.631036460</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.402768646256e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.071066071381e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.832566386131e+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">IVT=      200578 IEndB=      200578 NGot=   402653184 MDV=   402529027</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402529027 LenY=   402469050</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">Fock matrices will be formed incrementally for  20 cycles.</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=    42.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     43 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=111111111111111111111111111111111111111111</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= 402652516 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="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 790000000 NMat= 129 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 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= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 0 Test12= 1.25D-14 1.00D-09 XBig12= 3.17D+02 8.31D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 126 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 1 Test12= 1.25D-14 1.00D-09 XBig12= 9.71D+01 2.53D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 2 Test12= 1.25D-14 1.00D-09 XBig12= 4.51D-01 7.98D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 3 Test12= 1.25D-14 1.00D-09 XBig12= 3.06D-04 2.11D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">71 vectors produced by pass 4 Test12= 1.25D-14 1.00D-09 XBig12= 6.08D-08 2.40D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 5 Test12= 1.25D-14 1.00D-09 XBig12= 5.31D-12 3.00D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.25D-14 1.00D-09 XBig12= 1.90D-15 4.16D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.84D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 581 with 129 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 186.92 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">241.781 -10.456 179.995 -11.790 -8.159 138.979</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">373.119 -13.537 359.049 -33.431 -41.051 249.236</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">PT5555.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-31T21:25:24.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="73">-18.73504 -14.03277 -14.00844 -10.00745 -9.94822 -9.94400 -9.94180 -9.93810 -9.93130 -9.93022 -9.91142 -9.90065 -9.89821 -9.89576 -9.89460 -9.89043 -9.88817 -9.88742 -9.88529 -9.88370 -0.94823 -0.87389 -0.84905 -0.78959 -0.75134 -0.71593 -0.70544 -0.69385 -0.69151 -0.63564 -0.60162 -0.59875 -0.59068 -0.58002 -0.54242 -0.52358 -0.52128 -0.51420 -0.49338 -0.46634 -0.45740 -0.44769 -0.42168 -0.40674 -0.40427 -0.40286 -0.39943 -0.39931 -0.38451 -0.37515 -0.37146 -0.36077 -0.35922 -0.35709 -0.35208 -0.34390 -0.34243 -0.33296 -0.33045 -0.32700 -0.28714 -0.28550 -0.28442 -0.28254 -0.28038 -0.27135 -0.25497 -0.24794 -0.24140 -0.24079 -0.21680 -0.21406 -0.20231</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="171">-0.08561 -0.06901 -0.00452 0.03759 0.06883 0.07744 0.08970 0.09703 0.10212 0.10373 0.10877 0.11344 0.11817 0.12273 0.12399 0.12839 0.13106 0.13730 0.14221 0.14591 0.14754 0.15337 0.16321 0.16474 0.17739 0.18222 0.18661 0.18765 0.19080 0.19296 0.19534 0.20260 0.20436 0.21019 0.22239 0.22322 0.22596 0.23012 0.23376 0.24062 0.24409 0.25315 0.25723 0.26846 0.27129 0.27389 0.27748 0.27859 0.28270 0.29605 0.30112 0.30895 0.31535 0.32426 0.33055 0.33391 0.33974 0.34716 0.35139 0.36192 0.36801 0.37714 0.37966 0.38433 0.38992 0.39673 0.40697 0.40891 0.41161 0.41735 0.42874 0.43261 0.44193 0.45588 0.46336 0.46428 0.46721 0.47727 0.48692 0.49954 0.50640 0.51073 0.52640 0.52927 0.53746 0.54501 0.54972 0.55149 0.56306 0.57957 0.60738 0.60889 0.62097 0.63411 0.65794 0.66248 0.68848 0.70271 0.71423 0.72470 0.73033 0.75239 0.78755 0.80059 0.80587 0.82541 0.83304 0.84424 0.85531 0.87844 0.88173 0.90344 0.91201 0.92375 0.93018 0.93699 0.95641 0.96130 1.00039 1.03658 1.03988 1.04352 1.04981 1.05932 1.06838 1.07320 1.11536 1.12035 1.12714 1.14319 1.17661 1.17983 1.18419 1.19038 1.20940 1.21687 1.23790 1.24594 1.25876 1.26939 1.27802 1.32556 1.35818 1.37566 1.38532 1.46458 1.47474 1.48723 1.50700 1.56764 1.71936 22.30431 22.44430 22.47009 22.55639 22.57599 22.57977 22.59840 22.60141 22.64397 22.65501 22.68055 22.68220 22.68327 22.69720 22.70659 22.71137 22.71356 31.49816 31.51685 41.56921</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="42">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="42">O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="42">-0.266747 -0.389015 -0.001614 0.473474 -0.105470 -0.110563 -0.100235 -0.529009 -0.511538 -0.531258 -0.450267 -0.450577 -0.451155 -0.520319 0.166720 0.251104 -0.293306 -0.429557 -0.190626 -0.323158 0.196238 0.200783 0.198214 0.182444 0.197164 0.217052 0.202403 0.197510 0.209359 0.197920 0.190394 0.192262 0.199524 0.196792 0.197750 0.259023 0.225959 0.304507 0.234472 0.284364 0.233431 0.245551</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="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="20">O N N C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="20">-0.266747 -0.084508 -0.001614 0.473474 0.090768 0.090220 0.097979 -0.149402 -0.092083 -0.124389 -0.061953 -0.058791 -0.056613 -0.035337 0.166720 0.251104 -0.058834 -0.145193 0.042805 -0.077608</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.25557302e+00 1.64325231e+00 -1.07293535e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.41780654e+02 -1.04563806e+01 1.79994886e+02 -1.17901009e+01 -8.15868762e+00 1.38978634e+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">-20.3418 -11.2252 -0.0002 0.0004 0.0007 11.1737 22.7890 23.3764 46.8022</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="120">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="120">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="120">20.2272 22.7146 45.6363 54.2214 123.0414 149.0745 177.1793 235.9558 246.6418 296.9065 298.0676 318.0974 356.6285 375.3786 388.5930 392.7875 393.8262 412.6323 419.4308 424.9693 458.6543 515.2390 547.2946 602.9271 611.1791 636.7927 639.0963 679.7859 701.7972 708.1347 721.8431 767.8765 784.4816 808.3984 812.3533 821.0411 868.9396 870.5702 871.3354 897.2154 911.2129 931.0158 944.5123 955.3348 957.3427 968.5859 981.5198 983.1034 986.8960 1006.3904 1018.2746 1038.7396 1047.2179 1048.9636 1057.2940 1095.4753 1102.0197 1104.2246 1106.7603 1110.5374 1113.2506 1130.8958 1156.7823 1181.0367 1183.7279 1200.6022 1221.9964 1251.4403 1267.8097 1278.8647 1287.4184 1290.5618 1304.0845 1306.2330 1309.3544 1310.5625 1313.0057 1323.4923 1326.2544 1338.4543 1343.2633 1347.0769 1356.4470 1361.8774 1365.7005 1404.4633 1448.2317 1450.2395 1450.2719 1451.6214 1460.8073 1461.3827 1464.7967 1481.0779 1494.0902 1546.1997 1580.1938 1600.3439 2939.8159 2951.2251 2960.5113 2961.7345 2963.9638 2967.0134 2970.6059 2991.5169 2994.5340 2997.1049 3005.5859 3009.4463 3018.1436 3021.1231 3027.3712 3029.0479 3055.0388 3123.3931 3136.2306 3155.2058 3166.9179 3560.3046</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="120">4.4472 4.9341 4.2336 6.8707 4.4337 3.9364 4.0507 3.2779 4.7306 2.2971 2.2850 2.5534 2.0087 3.7529 3.7755 4.4514 3.7673 2.5668 1.7425 1.6938 2.6544 3.3965 1.4237 3.0126 6.6399 3.8239 3.8890 5.5068 5.4147 4.8835 1.7307 3.5696 3.1024 2.7853 3.1245 1.8481 1.5749 1.5877 1.5817 2.6986 2.7372 1.3611 2.2053 1.5100 2.0664 2.2622 2.3704 2.3361 1.7371 2.5839 3.5874 2.6621 1.7717 1.7532 1.8128 1.6439 1.0325 1.3279 1.2433 1.0242 1.7020 2.8319 3.0453 1.2313 1.2141 1.2876 1.1626 1.5703 2.1881 1.8110 1.9031 1.8987 2.2334 7.0721 1.7310 1.8422 1.5424 1.3158 1.2657 1.4458 1.4373 1.4495 1.4715 1.6287 1.4844 2.1369 1.1371 1.8119 1.0988 1.0953 1.0910 1.0936 1.0988 1.0960 1.9163 5.4777 5.8077 7.1519 1.0585 1.0603 1.0631 1.0609 1.0618 1.0607 1.0640 1.0839 1.0840 1.1020 1.0842 1.1014 1.1029 1.1027 1.1021 1.1020 1.0974 1.0889 1.0904 1.0925 1.0998 1.0770</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="120">0.0011 0.0015 0.0052 0.0119 0.0395 0.0515 0.0749 0.1075 0.1695 0.1193 0.1196 0.1522 0.1505 0.3116 0.3359 0.4046 0.3443 0.2575 0.1806 0.1802 0.3290 0.5313 0.2513 0.6452 1.4613 0.9136 0.9359 1.4993 1.5713 1.4428 0.5313 1.2401 1.1249 1.0725 1.2148 0.7340 0.7006 0.7090 0.7075 1.2799 1.3390 0.6951 1.1591 0.8120 1.1158 1.2504 1.3455 1.3303 0.9968 1.5419 2.1916 1.6923 1.1448 1.1366 1.1939 1.1624 0.7388 0.9540 0.8973 0.7443 1.2428 2.1339 2.4010 1.0119 1.0024 1.0935 1.0229 1.4489 2.0722 1.7451 1.8585 1.8632 2.2379 7.1095 1.7485 1.8642 1.5667 1.3579 1.3117 1.5261 1.5280 1.5497 1.5952 1.7798 1.6312 2.4835 1.4051 2.2452 1.3617 1.3598 1.3717 1.3760 1.3890 1.4165 2.5204 7.7158 8.5443 10.7919 5.3899 5.4409 5.4899 5.4828 5.4958 5.5013 5.5319 5.7151 5.7274 5.8325 5.7707 5.8772 5.9192 5.9297 5.9510 5.9571 6.0347 6.2586 6.3190 6.4078 6.4986 8.0435</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="120">2.6271 2.6760 0.6912 3.0509 1.2239 1.8771 1.2550 7.3998 0.1484 3.3117 3.2579 1.1893 0.6994 2.6327 1.8703 0.3947 4.5247 5.5802 0.4087 0.0413 3.3951 28.5640 64.9451 35.4957 8.5603 0.0449 0.3118 1.0691 1.4725 2.8465 55.3533 0.1458 0.9399 3.9526 1.1034 20.8103 0.0235 0.1003 0.1165 8.0327 0.7738 2.2279 0.9522 3.6505 7.4212 11.1119 10.6715 2.6083 1.3050 4.1836 1.9394 0.1354 0.1122 0.1785 2.1894 3.9912 0.1989 3.2402 5.6000 0.5588 9.7705 2.5819 16.6648 7.7959 2.0014 6.0969 13.1992 10.2185 100.7556 23.6429 3.1854 0.0250 13.8669 1.1146 2.5717 20.1852 6.1642 0.0040 1.8879 8.0991 6.4296 6.3426 1.1600 3.9811 2.4593 14.3071 16.1359 26.5714 2.3807 4.2920 12.9346 19.6580 32.9342 2.0235 224.0792 15.1920 25.6778 136.3941 45.6224 33.9331 20.2927 29.5351 19.8763 48.9172 47.2352 143.6062 156.0840 41.8522 43.9058 20.7933 10.2301 39.5304 102.4560 57.5755 7.5054 9.1907 17.8754 4.7133 21.7467 12.1481</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="42">8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                  <bond atomRefs2="a20 a42" order="S"/>
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               <property dictRef="cml:molmass">
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               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H22N2O/c20-16(15-2-1-3-18-10-15)19-11-17-7-12-4-13(8-17)6-14(5-12)9-17/h1-3,10,12-14,19H,4-9,11H2">
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            </molecule>
         </module>
      </module>
   </module>
</module>
