<?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-KIMIK2133</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000089449</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">17-Jun-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="-2.1391"
                        y3="-0.2555"
                        z3="1.8984"/>
                  <atom elementType="N"
                        id="a2"
                        x3="2.6613"
                        y3="2.5272"
                        z3="-0.0375"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.0548"
                        y3="0.2523"
                        z3="0.0161"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.4866"
                        y3="0.2498"
                        z3="-0.3581"/>
                  <atom elementType="C" id="a5" x3="1.9730" y3="1.5896" z3="0.8493"/>
                  <atom elementType="C" id="a6" x3="0.5421" y3="1.3929" z3="0.4285"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.7767"
                        y3="-0.9784"
                        z3="-0.0405"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.4553"
                        y3="-0.0028"
                        z3="0.5963"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.8161"
                        y3="0.5052"
                        z3="-1.6776"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.4473"
                        y3="-1.2756"
                        z3="-1.2086"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.8511"
                        y3="-1.7835"
                        z3="1.0770"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.7984"
                        y3="0.0003"
                        z3="0.2192"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.0318"
                        y3="2.7517"
                        z3="0.4204"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.6570"
                        y3="2.0274"
                        z3="-1.4120"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.1592"
                        y3="0.5081"
                        z3="-2.0545"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.1502"
                        y3="0.2556"
                        z3="-1.1062"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.2274"
                        y3="-2.4306"
                        z3="-1.2619"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.6313"
                        y3="-2.9385"
                        z3="1.0236"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.3194"
                        y3="-3.2620"
                        z3="-0.1459"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.0587"
                        y3="0.8666"
                        z3="2.7740"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.9487"
                        y3="2.0048"
                        z3="1.8653"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.5272"
                        y3="0.6474"
                        z3="0.9200"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.0644"
                        y3="2.2988"
                        z3="0.4716"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.0547"
                        y3="0.7050"
                        z3="-2.4270"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.3748"
                        y3="-0.6437"
                        z3="-2.0889"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.3259"
                        y3="-1.5413"
                        z3="1.9961"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.5330"
                        y3="3.4913"
                        z3="-0.2139"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.6281"
                        y3="1.8319"
                        z3="0.4140"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.0363"
                        y3="3.1586"
                        z3="1.4378"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.6482"
                        y3="1.9594"
                        z3="-1.8313"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.1548"
                        y3="1.0559"
                        z3="-1.5018"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.1917"
                        y3="2.7291"
                        z3="-2.0639"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.5762"
                        y3="-0.1960"
                        z3="0.9522"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.4332"
                        y3="0.7073"
                        z3="-3.0864"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.1958"
                        y3="0.2579"
                        z3="-1.3998"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.7611"
                        y3="-2.6838"
                        z3="-2.1733"/>
                  <atom elementType="H"
                        id="a37"
                        x3="1.7043"
                        y3="-3.5853"
                        z3="1.8930"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.9266"
                        y3="-4.1615"
                        z3="-0.1874"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-3.0284"
                        y3="1.0111"
                        z3="3.2596"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-1.7760"
                        y3="1.7865"
                        z3="2.2527"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.3104"
                        y3="0.6516"
                        z3="3.5419"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
               </bondArray>
               <formula concise="C 18 H 21 N 1 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">246.19869999999986</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/C18H21NO/c1-19(2)14-13-16(15-9-5-4-6-10-15)17-11-7-8-12-18(17)20-3/h4-13H,14H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,20,19,17,18,15,16,10,11,9,12,6,5,7,3,4,8,2,1/E:(1,2)(5,6)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3/rA:41ONC3C3CC3C3C3C3C3C3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2;s3s5;s3;s1s4;s4;s7;s7;s8;s2;s2;s9;s12s15;s10;s11;s17s18;s1;s5;s5;s6;s9;s10;s11;s13;s13;s13;s14;s14;s14;s12;s15;s16;s17;s18;s19;s20;s20;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-29009.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=000089449.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</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">000089449</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="41">15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="41">0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="41">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="42">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="42">1 1 2 2 2 3 3 3 4 4 5 5 5 6 7 7 8 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 17 17 18 18 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">8 20 5 13 14 4 6 7 8 9 6 21 22 23 10 11 12 15 24 17 25 18 26 16 33 27 28 29 30 31 32 16 34 35 19 36 19 37 38 39 40 41</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="42">1.3636 1.4256 1.4626 1.4623 1.4626 1.4799 1.3518 1.4863 1.3831 1.3838 1.5044 1.0978 1.0954 1.091 1.3793 1.3793 1.395 1.395 1.0869 1.3948 1.086 1.3948 1.0859 1.3949 1.0866 1.0957 1.0962 1.0958 1.0946 1.0953 1.0969 1.3947 1.0861 1.086 1.3947 1.0861 1.3949 1.0861 1.0861 1.0941 1.0945 1.0935</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="70">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="70">8 5 5 13 4 4 6 3 3 8 2 2 2 6 6 21 3 3 5 3 3 10 1 1 4 4 4 15 7 7 17 7 7 18 8 8 16 2 2 2 27 27 28 2 2 2 30 30 31 9 9 16 12 12 15 10 10 19 11 11 19 17 17 18 1 1 1 39 39 40</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="70">1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 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 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="70">20 13 14 14 6 7 7 8 9 9 6 21 22 21 22 22 5 23 23 10 11 11 4 12 12 15 24 24 17 25 25 18 26 26 16 33 33 27 28 29 28 29 29 30 31 32 31 32 32 16 34 34 15 35 35 19 36 36 19 37 37 18 38 38 39 40 41 40 41 41</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="70">116.9833 110.4633 110.448 110.4569 120.3831 122.0202 117.5965 120.2276 118.1104 121.662 111.2122 109.2135 110.6362 106.6939 112.756 106.0678 127.9987 117.8516 114.1496 118.8583 118.8569 122.2848 122.0297 118.8031 119.1672 119.1614 121.641 119.1975 118.8627 121.9121 119.2207 118.8475 121.9679 119.1836 120.0055 120.4236 119.5708 110.5524 112.2824 110.5853 108.3112 106.557 108.3471 112.5782 112.2606 109.7841 109.4121 105.1492 107.285 120.0032 119.999 119.9978 120.0008 120.0057 119.9935 119.997 119.997 120.0058 120.0029 120.006 119.991 120.005 120.0018 119.9932 109.0617 112.5562 108.3694 109.2279 108.7107 108.842</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="70">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="89">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="89">20 20 8 8 8 13 13 13 14 14 14 5 5 5 14 14 14 5 5 5 13 13 13 6 6 7 7 4 4 7 7 4 4 6 6 3 3 9 9 3 3 8 8 2 2 21 21 22 22 3 3 11 11 3 3 10 10 1 1 4 4 4 4 24 24 7 7 25 25 7 7 26 26 8 8 33 33 9 9 34 34 10 10 36 36 11 11 37 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="89">1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 17 17 17 17 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="89">8 8 20 20 20 5 5 5 5 5 5 13 13 13 13 13 13 14 14 14 14 14 14 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 6 6 6 6 6 6 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="89">4 12 39 40 41 6 21 22 6 21 22 27 28 29 27 28 29 30 31 32 30 31 32 8 9 8 9 5 23 5 23 10 11 10 11 1 12 1 12 15 24 15 24 3 23 3 23 3 23 17 25 17 25 18 26 18 26 16 33 16 33 16 34 16 34 19 36 19 36 19 37 19 37 15 35 15 35 12 35 12 35 18 38 18 38 17 38 17 38</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="89">89.9947 -89.9979 93.1068 -28.2802 -148.7055 177.5029 60.0143 -56.3733 -59.9999 -177.4884 66.124 -177.2127 61.7064 -59.4435 60.2952 -60.7857 178.0644 64.2837 -59.7125 -178.9501 -173.2152 62.7885 -56.449 -89.8626 90.151 89.9946 -89.9918 179.8565 -0.138 -0.0068 179.9986 89.9983 -90.0126 -90.1408 89.8484 0.0062 179.9988 179.992 -0.0153 179.9942 -0.0994 0.008 179.9144 117.6537 -62.3516 -123.3381 56.6566 -7.2891 172.7056 -179.9878 -0.769 0.0235 179.2422 179.99 -0.3794 -0.0213 179.6093 -179.9886 -0.0312 0.0185 179.9759 -0.0039 179.9772 -179.9126 0.0685 -0.0121 179.8301 -179.2523 0.59 0.0077 179.9184 -179.6333 0.2774 -0.0147 179.9929 -179.9725 0.0351 0.0073 179.9998 -179.9738 0.0186 -0.0006 179.9842 -179.8428 0.1419 0.0028 -179.9819 -179.9078 0.1074</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="89">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">211</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">246</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">41</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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= 13203 NPrTT= 66913 LenC2= 12009 LenP2D= 38507.</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= 242 RedAO= T EigKep= 5.84D-04 NBF= 242</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242</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 11 out of a maximum of 211</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="117">0.00465 0.00549 0.00785 0.00854 0.00869 0.01059 0.01209 0.01650 0.01819 0.01969 0.02057 0.02151 0.02155 0.02157 0.02158 0.02158 0.02159 0.02160 0.02160 0.02176 0.02194 0.02219 0.02229 0.02269 0.02274 0.02361 0.02456 0.02503 0.03130 0.03589 0.05154 0.06686 0.07060 0.07111 0.07528 0.07562 0.10085 0.10172 0.10678 0.12947 0.15300 0.15665 0.15961 0.15996 0.15998 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16004 0.16008 0.16030 0.16046 0.16052 0.16096 0.16381 0.17741 0.18444 0.20002 0.21983 0.22008 0.22076 0.22520 0.22694 0.23197 0.23752 0.24661 0.24867 0.25010 0.25429 0.26725 0.31260 0.33139 0.33737 0.33953 0.34056 0.34139 0.34160 0.34175 0.34268 0.34300 0.34319 0.34412 0.34575 0.34644 0.35020 0.35178 0.35195 0.35216 0.35269 0.35271 0.35273 0.35277 0.35341 0.35587 0.36519 0.36788 0.37127 0.37721 0.40241 0.42461 0.42501 0.43295 0.43749 0.46393 0.46488 0.46534 0.46935 0.47886 0.48562 0.48946 0.50048 0.52206 0.57231</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.52827155D-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">0.00221862 0.00000184 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000104 0.00000013 0.00000013</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="201">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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="201">2.69192 2.78692 2.81098 2.78916 2.78869 2.85744 2.58281 2.83978 2.68606 2.68231 2.86250 2.09908 2.10817 2.07929 2.68898 2.68704 2.66924 2.67012 2.07109 2.66820 2.07038 2.66878 2.06889 2.66843 2.06996 2.08795 2.11729 2.08811 2.08655 2.11921 2.08786 2.67222 2.07011 2.07051 2.67243 2.07144 2.67293 2.07125 2.07104 2.09377 2.09100 2.08051 1.99605 1.95646 1.97271 1.95582 2.07262 2.03118 2.17785 2.13530 2.09365 2.05405 1.95106 1.85954 1.96541 1.88046 1.94088 1.86019 2.23612 2.06269 1.98198 2.10238 2.11180 2.06778 2.09647 2.06638 2.11914 2.11859 2.06975 2.09484 2.10982 2.08188 2.09110 2.10378 2.07750 2.10166 2.09304 2.07158 2.11844 1.91252 1.98145 1.91533 1.88207 1.88528 1.88454 1.91470 1.97666 1.91131 1.88722 1.88808 1.88365 2.09320 2.09229 2.09767 2.08833 2.09444 2.10040 2.09740 2.08993 2.09582 2.10347 2.08605 2.09366 2.08394 2.09898 2.10023 1.93209 1.93298 1.84646 1.91355 1.91769 1.92021 1.56254 -1.63090 1.03780 -1.08852 3.11449 2.90151 0.85150 -1.18179 -1.15100 3.08217 1.04889 -3.05300 1.12489 -0.98560 0.99056 -1.11474 3.05796 0.96739 -1.14284 3.03710 -3.08479 1.08817 -1.01507 -1.69888 1.46404 1.49928 -1.62099 3.05955 -0.00246 -0.14375 3.07743 2.15516 -0.93251 -0.92605 2.26946 -0.03496 -3.12310 3.08577 -0.00237 3.12839 -0.00790 0.00714 -3.12915 2.38359 -0.83452 -1.86219 1.20288 0.17034 -3.04777 -3.10330 0.00822 -0.01428 3.09723 3.11007 -0.05545 0.02136 3.13902 -3.08910 0.03565 -0.00007 3.12469 -0.00947 3.14008 3.12674 -0.00689 -0.00013 3.13210 -3.11149 0.02074 -0.01417 3.13040 -3.13150 0.01307 -0.00212 3.13414 -3.12641 0.00985 0.00680 -3.12944 3.14041 0.00417 0.00770 3.14060 -3.12449 0.00840 -0.00060 -3.13349 3.13800 0.00511</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="201">-0.00001 0.00000 0.00005 0.00000 -0.00002 0.00003 0.00003 -0.00005 -0.00004 -0.00006 -0.00001 -0.00003 -0.00004 -0.00003 -0.00004 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 -0.00004 0.00000 -0.00001 -0.00001 0.00000 -0.00003 -0.00001 0.00000 -0.00002 0.00000 -0.00003 0.00000 -0.00001 -0.00003 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 0.00004 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00002 0.00002 -0.00004 0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00004 -0.00001 0.00005 0.00004 -0.00004 0.00000 0.00004 -0.00003 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00004 0.00003 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="201">0.00002 0.00002 0.00007 0.00006 0.00002 0.00012 0.00000 -0.00019 0.00010 0.00000 -0.00006 0.00000 -0.00003 -0.00004 0.00005 0.00011 -0.00003 -0.00004 0.00003 -0.00004 0.00001 -0.00007 -0.00002 -0.00003 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00004 -0.00003 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00007 -0.00009 0.00011 0.00000 -0.00012 -0.00022 0.00034 0.00002 0.00009 -0.00011 -0.00002 -0.00024 -0.00002 0.00021 -0.00006 0.00016 -0.00016 -0.00010 0.00024 0.00019 -0.00001 -0.00019 -0.00003 -0.00005 0.00008 0.00005 -0.00010 0.00005 0.00011 -0.00007 -0.00005 0.00008 -0.00004 -0.00005 -0.00002 -0.00008 0.00010 -0.00008 -0.00001 -0.00005 0.00002 0.00011 0.00002 -0.00009 0.00005 -0.00010 -0.00005 0.00018 0.00001 0.00003 -0.00003 0.00000 -0.00002 0.00000 0.00001 0.00002 -0.00004 0.00002 0.00004 -0.00005 0.00001 -0.00007 0.00002 0.00005 -0.00001 -0.00005 -0.00007 0.00004 0.00006 0.00003 0.00000 -0.00007 0.00037 0.00037 0.00041 0.00006 -0.00003 -0.00006 0.00008 -0.00001 -0.00004 -0.00012 -0.00008 -0.00007 -0.00019 -0.00016 -0.00014 -0.00062 -0.00053 -0.00051 -0.00065 -0.00056 -0.00054 0.00108 0.00107 0.00112 0.00111 -0.00022 -0.00001 -0.00029 -0.00008 0.00082 0.00093 0.00089 0.00099 -0.00013 -0.00005 -0.00012 -0.00004 -0.00008 0.00000 -0.00009 -0.00001 -0.00100 -0.00121 -0.00118 -0.00139 -0.00090 -0.00112 0.00011 -0.00011 0.00001 -0.00021 0.00003 -0.00022 0.00013 -0.00013 0.00019 0.00014 0.00011 0.00007 0.00015 0.00007 0.00007 -0.00001 -0.00016 -0.00010 0.00006 0.00012 -0.00013 -0.00014 0.00013 0.00012 -0.00005 -0.00002 0.00000 0.00003 -0.00008 -0.00011 0.00000 -0.00003 0.00016 0.00014 0.00010 0.00009 -0.00002 0.00000 0.00000 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="201">-0.00014 -0.00009 0.00022 0.00003 -0.00004 0.00002 0.00008 -0.00020 -0.00014 -0.00013 -0.00004 -0.00010 -0.00009 -0.00006 -0.00012 -0.00005 0.00000 -0.00003 -0.00003 -0.00004 -0.00003 -0.00010 0.00003 -0.00002 -0.00003 -0.00001 -0.00009 -0.00002 -0.00001 -0.00007 0.00002 -0.00006 -0.00001 -0.00003 -0.00005 -0.00002 -0.00002 -0.00002 -0.00004 -0.00005 -0.00005 -0.00002 0.00027 0.00001 0.00022 -0.00002 -0.00007 -0.00006 0.00013 -0.00006 -0.00010 0.00016 0.00022 -0.00007 0.00010 -0.00012 -0.00009 -0.00007 -0.00007 -0.00013 0.00025 0.00034 -0.00040 0.00006 0.00010 -0.00002 -0.00013 -0.00006 0.00015 -0.00009 -0.00005 0.00016 -0.00010 0.00000 0.00017 -0.00017 0.00004 -0.00001 -0.00003 0.00006 -0.00012 0.00009 -0.00002 -0.00008 0.00006 0.00007 -0.00002 0.00011 0.00006 -0.00017 -0.00006 -0.00001 0.00002 -0.00001 0.00000 0.00005 -0.00005 0.00002 -0.00007 0.00004 -0.00003 0.00001 0.00002 0.00001 0.00003 -0.00004 -0.00009 0.00012 0.00006 0.00001 -0.00005 -0.00005 0.00111 0.00027 0.00148 0.00144 0.00140 0.00032 0.00038 0.00046 0.00048 0.00055 0.00062 -0.00018 -0.00012 -0.00018 -0.00047 -0.00041 -0.00047 -0.00072 -0.00084 -0.00082 -0.00054 -0.00066 -0.00064 0.00165 0.00186 0.00164 0.00185 0.00061 -0.00026 0.00062 -0.00026 0.00029 0.00026 0.00029 0.00026 -0.00098 -0.00012 -0.00118 -0.00032 0.00033 -0.00006 0.00053 0.00014 -0.00100 -0.00017 -0.00103 -0.00020 -0.00124 -0.00041 -0.00001 0.00015 0.00001 0.00017 -0.00022 -0.00043 -0.00026 -0.00047 0.00081 0.00075 -0.00003 -0.00010 -0.00039 -0.00017 0.00001 0.00023 0.00032 0.00007 0.00016 -0.00010 0.00019 0.00017 0.00040 0.00038 0.00018 0.00005 0.00025 0.00012 0.00002 0.00015 -0.00020 -0.00006 -0.00039 -0.00028 -0.00014 -0.00002 0.00014 0.00002 0.00016 0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="201">-0.00011 -0.00008 0.00029 0.00009 -0.00002 0.00014 0.00008 -0.00039 -0.00004 -0.00013 -0.00010 -0.00010 -0.00013 -0.00010 -0.00007 0.00006 -0.00003 -0.00008 0.00000 -0.00007 -0.00002 -0.00017 0.00000 -0.00004 -0.00002 -0.00001 -0.00008 -0.00003 -0.00002 -0.00002 -0.00001 -0.00006 -0.00002 -0.00002 -0.00007 -0.00002 0.00000 -0.00002 -0.00004 -0.00004 -0.00006 -0.00002 0.00034 -0.00009 0.00033 -0.00001 -0.00019 -0.00028 0.00047 -0.00004 -0.00001 0.00004 0.00020 -0.00031 0.00007 0.00009 -0.00015 0.00008 -0.00023 -0.00022 0.00049 0.00052 -0.00040 -0.00012 0.00007 -0.00006 -0.00005 -0.00001 0.00005 -0.00004 0.00005 0.00009 -0.00014 0.00008 0.00013 -0.00022 0.00002 -0.00009 0.00007 -0.00001 -0.00013 0.00004 0.00000 0.00003 0.00008 -0.00001 0.00003 0.00001 0.00001 0.00001 -0.00005 0.00002 -0.00001 0.00000 -0.00002 0.00005 -0.00003 0.00004 -0.00011 0.00006 0.00001 -0.00005 0.00003 -0.00007 0.00005 0.00001 -0.00010 0.00007 -0.00001 0.00004 0.00001 -0.00002 0.00110 0.00020 0.00185 0.00181 0.00181 0.00038 0.00035 0.00040 0.00057 0.00054 0.00058 -0.00030 -0.00020 -0.00025 -0.00066 -0.00056 -0.00061 -0.00134 -0.00136 -0.00133 -0.00120 -0.00122 -0.00118 0.00273 0.00292 0.00276 0.00296 0.00039 -0.00028 0.00033 -0.00034 0.00112 0.00119 0.00118 0.00125 -0.00110 -0.00017 -0.00130 -0.00036 0.00025 -0.00006 0.00044 0.00013 -0.00200 -0.00139 -0.00221 -0.00160 -0.00214 -0.00152 0.00010 0.00004 0.00002 -0.00004 -0.00019 -0.00065 -0.00013 -0.00060 0.00100 0.00089 0.00008 -0.00003 -0.00023 -0.00010 0.00008 0.00022 0.00017 -0.00003 0.00022 0.00002 0.00006 0.00003 0.00053 0.00049 0.00013 0.00003 0.00025 0.00014 -0.00006 0.00005 -0.00020 -0.00009 -0.00023 -0.00013 -0.00003 0.00007 0.00012 0.00002 0.00015 0.00006</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="201">2.69181 2.78684 2.81127 2.78925 2.78866 2.85758 2.58289 2.83939 2.68601 2.68218 2.86240 2.09899 2.10804 2.07919 2.68891 2.68709 2.66922 2.67004 2.07109 2.66812 2.07036 2.66862 2.06889 2.66838 2.06994 2.08793 2.11721 2.08808 2.08653 2.11919 2.08785 2.67217 2.07009 2.07048 2.67236 2.07142 2.67293 2.07124 2.07100 2.09373 2.09094 2.08048 1.99638 1.95638 1.97304 1.95580 2.07243 2.03090 2.17832 2.13526 2.09364 2.05409 1.95126 1.85923 1.96548 1.88055 1.94073 1.86027 2.23589 2.06246 1.98247 2.10290 2.11140 2.06766 2.09654 2.06631 2.11909 2.11858 2.06980 2.09480 2.10988 2.08196 2.09095 2.10387 2.07763 2.10143 2.09305 2.07150 2.11851 1.91251 1.98133 1.91537 1.88207 1.88531 1.88462 1.91469 1.97669 1.91132 1.88723 1.88810 1.88360 2.09322 2.09228 2.09766 2.08831 2.09450 2.10037 2.09744 2.08982 2.09588 2.10348 2.08601 2.09369 2.08387 2.09903 2.10025 1.93199 1.93306 1.84645 1.91360 1.91770 1.92019 1.56365 -1.63071 1.03965 -1.08670 3.11629 2.90190 0.85185 -1.18139 -1.15043 3.08271 1.04947 -3.05330 1.12469 -0.98585 0.98989 -1.11530 3.05735 0.96604 -1.14420 3.03577 -3.08598 1.08696 -1.01626 -1.69615 1.46696 1.50204 -1.61804 3.05994 -0.00273 -0.14342 3.07709 2.15628 -0.93132 -0.92487 2.27071 -0.03606 -3.12327 3.08448 -0.00273 3.12864 -0.00796 0.00758 -3.12902 2.38159 -0.83590 -1.86440 1.20129 0.16821 -3.04929 -3.10320 0.00826 -0.01427 3.09720 3.10989 -0.05609 0.02122 3.13842 -3.08810 0.03654 0.00001 3.12466 -0.00971 3.13998 3.12682 -0.00668 0.00003 3.13206 -3.11127 0.02076 -0.01411 3.13043 -3.13097 0.01356 -0.00199 3.13417 -3.12616 0.00999 0.00674 -3.12939 3.14021 0.00408 0.00747 3.14047 -3.12453 0.00847 -0.00048 -3.13347 3.13816 0.00517</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000061 0.000016 0.009768 0.002219</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">-4.173849e-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="42">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="42">1 1 2 2 2 3 3 3 4 4 5 5 5 6 7 7 8 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 17 17 18 18 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">8 20 5 13 14 4 6 7 8 9 6 21 22 23 10 11 12 15 24 17 25 18 26 16 33 27 28 29 30 31 32 16 34 35 19 36 19 37 38 39 40 41</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="42">1.4245 1.4748 1.4875 1.476 1.4757 1.5121 1.3668 1.5027 1.4214 1.4194 1.5148 1.1108 1.1156 1.1003 1.4229 1.4219 1.4125 1.413 1.096 1.4119 1.0956 1.4123 1.0948 1.4121 1.0954 1.1049 1.1204 1.105 1.1042 1.1214 1.1049 1.4141 1.0955 1.0957 1.4142 1.0962 1.4145 1.0961 1.0959 1.108 1.1065 1.101</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">-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 =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="70">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="70">8 5 5 13 4 4 6 3 3 8 2 2 2 6 6 21 3 3 5 3 3 10 1 1 4 4 4 15 7 7 17 7 7 18 8 8 16 2 2 2 27 27 28 2 2 2 30 30 31 9 9 16 12 12 15 10 10 19 11 11 19 17 17 18 1 1 1 39 39 40</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="70">1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 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 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="70">20 13 14 14 6 7 7 8 9 9 6 21 22 21 22 22 5 23 23 10 11 11 4 12 12 15 24 24 17 25 25 18 26 26 16 33 33 27 28 29 28 29 29 30 31 32 31 32 32 16 34 34 15 35 35 19 36 36 19 37 37 18 38 38 39 40 41 40 41 41</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="70">114.3651 112.0972 113.028 112.06 118.7523 116.3783 124.7817 122.3438 119.9571 117.6883 111.7875 106.5436 112.6096 107.7423 111.204 106.5808 128.1203 118.1834 113.5591 120.4575 120.9974 118.4751 120.1191 118.3947 121.4175 121.386 118.588 120.0253 120.8839 119.2827 119.8111 120.5377 119.032 120.416 119.9222 118.6931 121.3775 109.5794 113.5289 109.7405 107.8346 108.0187 107.9762 109.7044 113.2541 109.5098 108.1297 108.1793 107.9251 119.9316 119.8793 120.1875 119.6524 120.0028 120.3441 120.172 119.7444 120.0814 120.5199 119.5221 119.9578 119.4011 120.2625 120.3346 110.7004 110.7519 105.7942 109.6384 109.8756 110.0201</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="70">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="88">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="88">20 20 8 8 8 13 13 13 14 14 14 5 5 5 14 14 14 5 5 5 13 13 13 6 6 7 7 4 4 7 7 4 4 6 6 3 3 9 9 3 3 8 8 2 2 21 21 22 22 3 3 11 11 3 3 10 10 1 1 4 4 4 4 24 24 7 7 25 25 7 7 26 26 8 8 33 33 9 9 34 34 10 10 36 36 11 11 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="88">1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 17 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="88">8 8 20 20 20 5 5 5 5 5 5 13 13 13 13 13 13 14 14 14 14 14 14 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 6 6 6 6 6 6 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="88">4 12 39 40 41 6 21 22 6 21 22 27 28 29 27 28 29 30 31 32 30 31 32 8 9 8 9 5 23 5 23 10 11 10 11 1 12 1 12 15 24 15 24 3 23 3 23 3 23 17 25 17 25 18 26 18 26 16 33 16 33 16 34 16 34 19 36 19 36 19 37 19 37 15 35 15 35 12 35 12 35 18 38 18 38 17 38 17</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="88">89.5271 -93.4439 59.4614 -62.3673 178.447 166.2445 48.7873 -67.7115 -65.9473 176.5955 60.0967 -174.924 64.4515 -56.4706 56.7547 -63.8699 175.2081 55.4272 -65.4799 174.013 -176.7452 62.3477 -58.1594 -97.3385 83.8832 85.9024 -92.8759 175.2993 -0.1409 -8.2361 176.3237 123.4818 -53.4289 -53.0586 130.0307 -2.0028 -178.9402 176.8018 -0.1355 179.2435 -0.4525 0.4091 -179.2869 136.5699 -47.8144 -106.6956 68.9201 9.7599 -174.6243 -177.8059 0.4709 -0.8184 177.4584 178.1942 -3.1768 1.2236 179.8527 -176.9926 2.0428 -0.004 179.0314 -0.5426 179.9134 179.1491 -0.3949 -0.0076 179.456 -178.2753 1.1882 -0.8119 179.3586 -179.4219 0.7486 -0.1214 179.5731 -179.1303 0.5642 0.3897 -179.3038 179.9322 0.2388 0.4414 179.9433 -179.0204 0.4815 -0.0344 -179.536 179.7943</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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-2.1391"
                                 y3="-0.2555"
                                 z3="1.8984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="2.6613"
                                 y3="2.5272"
                                 z3="-0.0375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.0548"
                                 y3="0.2523"
                                 z3="0.0161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.4866"
                                 y3="0.2498"
                                 z3="-0.3581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a5" x3="1.9730" y3="1.5896" z3="0.8493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a6" x3="0.5421" y3="1.3929" z3="0.4285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.7767"
                                 y3="-0.9784"
                                 z3="-0.0405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.4553"
                                 y3="-0.0028"
                                 z3="0.5963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.8161"
                                 y3="0.5052"
                                 z3="-1.6776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.4473"
                                 y3="-1.2756"
                                 z3="-1.2086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.8511"
                                 y3="-1.7835"
                                 z3="1.0770">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.7984"
                                 y3="0.0003"
                                 z3="0.2192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.0318"
                                 y3="2.7517"
                                 z3="0.4204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.6570"
                                 y3="2.0274"
                                 z3="-1.4120">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.1592"
                                 y3="0.5081"
                                 z3="-2.0545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.1502"
                                 y3="0.2556"
                                 z3="-1.1062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.2274"
                                 y3="-2.4306"
                                 z3="-1.2619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.6313"
                                 y3="-2.9385"
                                 z3="1.0236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.3194"
                                 y3="-3.2620"
                                 z3="-0.1459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.0587"
                                 y3="0.8666"
                                 z3="2.7740">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.9487"
                                 y3="2.0048"
                                 z3="1.8653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.5272"
                                 y3="0.6474"
                                 z3="0.9200">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.0644"
                                 y3="2.2988"
                                 z3="0.4716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.0547"
                                 y3="0.7050"
                                 z3="-2.4270">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.3748"
                                 y3="-0.6437"
                                 z3="-2.0889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.3259"
                                 y3="-1.5413"
                                 z3="1.9961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.5330"
                                 y3="3.4913"
                                 z3="-0.2139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.6281"
                                 y3="1.8319"
                                 z3="0.4140">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.0363"
                                 y3="3.1586"
                                 z3="1.4378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.6482"
                                 y3="1.9594"
                                 z3="-1.8313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.1548"
                                 y3="1.0559"
                                 z3="-1.5018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.1917"
                                 y3="2.7291"
                                 z3="-2.0639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.5762"
                                 y3="-0.1960"
                                 z3="0.9522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.4332"
                                 y3="0.7073"
                                 z3="-3.0864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.1958"
                                 y3="0.2579"
                                 z3="-1.3998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.7611"
                                 y3="-2.6838"
                                 z3="-2.1733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.7043"
                                 y3="-3.5853"
                                 z3="1.8930">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.9266"
                                 y3="-4.1615"
                                 z3="-0.1874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.0284"
                                 y3="1.0111"
                                 z3="3.2596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.7760"
                                 y3="1.7865"
                                 z3="2.2527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.3104"
                                 y3="0.6516"
                                 z3="3.5419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 21 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">246.19869999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H21NO/c1-19(2)14-13-16(15-9-5-4-6-10-15)17-11-7-8-12-18(17)20-3/h4-13H,14H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,20,19,17,18,15,16,10,11,9,12,6,5,7,3,4,8,2,1/E:(1,2)(5,6)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3/rA:41ONC3C3CC3C3C3C3C3C3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2;s3s5;s3;s1s4;s4;s7;s7;s8;s2;s2;s9;s12s15;s10;s11;s17s18;s1;s5;s5;s6;s9;s10;s11;s13;s13;s13;s14;s14;s14;s12;s15;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="861">0.000000 5.876646 0.000000 2.853983 3.543338 0.000000 2.402681 4.742827 1.479893 0.000000 4.627566 1.462623 2.567989 3.901501 0.000000 3.473710 2.448428 1.351788 2.457853 1.504406 0.000000 3.575445 3.980070 1.486344 2.594585 2.969428 2.428593 0.000000 1.363563 5.743013 2.482762 1.383136 4.712705 3.310671 3.435569 0.000000 3.670255 5.179336 2.456574 1.383792 4.681712 3.284018 3.406432 2.416043 0.000000 4.853485 4.160115 2.467929 3.414376 3.566607 3.258892 1.379308 4.484191 3.747131 0.000000 3.456990 4.806357 2.467923 3.414478 3.562065 3.256616 1.379321 3.786059 4.465414 2.416068 0.000000 2.374536 6.941098 3.757565 2.395818 6.019299 4.563231 4.685812 1.395038 2.789675 5.584255 5.053278 0.000000 7.021947 1.462307 4.807365 6.108871 2.402725 3.744918 4.972097 7.049871 6.606535 5.054941 5.578173 8.301971 0.000000 6.258830 1.462556 3.541795 4.630333 2.402707 2.874514 3.801496 5.855817 4.732469 3.523429 4.896872 6.960039 2.402577 0.000000 4.153204 6.482536 3.740337 2.396264 5.995096 4.543983 4.664460 2.789845 1.394984 5.011684 5.580343 2.415812 7.929020 6.045598 0.000000 3.651488 7.259395 4.246395 2.766668 6.564839 5.066205 5.189684 2.416188 2.415951 5.804056 5.825572 1.394857 8.689427 7.040651 1.394672 0.000000 5.812476 5.125154 3.746955 4.668532 4.547955 4.507421 2.388563 5.592388 5.014142 1.394784 2.789873 6.664323 5.739532 4.481166 6.187054 6.921972 0.000000 4.709531 5.662218 3.746891 4.668581 4.544318 4.505722 2.388439 5.049873 5.571366 2.789589 1.394844 6.226174 6.205210 5.625333 6.656023 6.940034 2.415949 0.000000 5.752949 5.800300 4.244217 5.182992 4.964719 5.015658 2.757873 5.828465 5.800022 2.415714 2.416061 6.942865 6.278344 5.449288 6.918921 7.426400 1.394685 1.394942 0.000000 1.425569 5.739384 3.463956 3.243114 4.525683 3.541542 4.400560 2.378135 4.472830 5.722077 4.285998 3.209990 6.796118 6.411543 4.965283 4.450129 6.747642 5.582006 6.688715 0.000000 4.671205 2.097939 3.241112 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4210198 0.2509087 0.2156253</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
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                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
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                        <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>
                     </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="242">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="242">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  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</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="242">1.13214 0.85961 0.92734 0.89540 1.36623 1.12306 1.00472 0.47545 0.34086 0.15966 1.15938 0.83089 0.83715 0.71673 0.97257 1.14983 0.89888 0.13502 0.31537 0.02822 1.17432 0.81380 0.74749 0.47849 0.89946 0.91939 0.79424 -0.09347 -0.08382 0.22117 1.17427 0.81370 0.75403 0.41825 0.91331 0.80225 0.93259 -0.13715 0.21117 -0.07715 1.17426 0.81407 0.73214 0.65815 0.88130 0.89882 0.89011 0.09074 0.18466 0.13471 1.17442 0.81390 0.75303 0.51862 0.89237 0.92800 0.77666 0.08845 0.11412 0.25154 1.17429 0.81374 0.75517 0.44119 0.82981 0.88287 0.92457 0.07931 -0.05186 -0.16963 1.17433 0.81380 0.76803 0.30073 0.95549 0.82664 0.79956 -0.04488 0.18689 0.03253 1.17435 0.81394 0.75418 0.52224 0.93803 0.77632 0.92389 0.11788 0.23738 0.11511 1.17432 0.81392 0.75228 0.52653 0.83026 0.89368 0.92246 0.16861 0.13423 0.18871 1.17434 0.81392 0.75323 0.53920 0.83101 0.88168 0.93039 0.18667 0.07953 0.21383 1.17434 0.81397 0.75310 0.52704 0.92863 0.77858 0.93233 0.12270 0.24709 0.08930 1.17425 0.81428 0.73625 0.67195 0.81809 0.94294 0.93872 0.10992 0.21021 0.21771 1.17424 0.81427 0.73340 0.69605 0.95474 0.92959 0.81844 0.23396 0.19530 0.10299 1.17437 0.81410 0.75398 0.51520 0.92220 0.77114 0.93586 -0.02047 0.23714 0.15285 1.17438 0.81412 0.75533 0.51628 0.94485 0.76775 0.91392 0.12166 0.23064 -0.02110 1.17437 0.81407 0.75482 0.51017 0.82639 0.87935 0.92094 0.20697 0.04777 0.11853 1.17438 0.81408 0.75560 0.51013 0.81807 0.88661 0.91956 0.13887 0.11935 0.10089 1.17437 0.81413 0.75440 0.52129 0.82976 0.89420 0.90401 0.19447 0.16729 -0.00287 1.17431 0.81430 0.74919 0.66810 0.97551 0.81042 0.87382 0.20258 0.12235 0.13697 0.51825 0.26429 0.51937 0.25791 0.51903 0.23106 0.51956 0.23588 0.52112 0.23670 0.51745 0.21516 0.51696 0.25408 0.51798 0.29041 0.51728 0.25460 0.51715 0.24255 0.51912 0.27396 0.51734 0.26182 0.51699 0.23307 0.52070 0.24688 0.52038 0.24733 0.52152 0.24556 0.52116 0.24709 0.52084 0.24816 0.51962 0.25961 0.51807 0.25794 0.51821 0.25012</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.4507 0.7265 0.2285</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.8850</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-108.6002 -123.3247 -107.1595</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-5.6694 -1.5709 1.6630</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">4.4280 -10.2966 5.8686 -5.6694 -1.5709 1.6630</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-59.3901 -58.2561 -1.5663 13.4902 1.3442 -9.1849 -14.5835 3.7736 9.7324 -2.3586</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4109.7351 -2255.1284 -1215.0916 -7.4172 20.4667 -138.0188 -21.6754 17.4502 0.8983 -1064.6266 -885.1348 -559.8407 17.4262 -5.4096 -48.3717</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="-2.014416"
                                 y3="-0.290536"
                                 z3="2.053374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="2.72648"
                                 y3="2.758284"
                                 z3="-0.178691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.046794"
                                 y3="0.213388"
                                 z3="0.009962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.434942"
                                 y3="0.207176"
                                 z3="-0.29144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.110317"
                                 y3="1.660918"
                                 z3="0.614284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.672462"
                                 y3="1.412341"
                                 z3="0.2077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.737025"
                                 y3="-1.121365"
                                 z3="-0.006228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.414481"
                                 y3="-0.017722"
                                 z3="0.713699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.888486"
                                 y3="0.405556"
                                 z3="-1.621736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.856464"
                                 y3="-1.344244"
                                 z3="-0.85591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.251053"
                                 y3="-2.206583"
                                 z3="0.773505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.792931"
                                 y3="-0.04124"
                                 z3="0.406315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.994429"
                                 y3="3.227074"
                                 z3="0.413758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.872706"
                                 y3="2.425214"
                                 z3="-1.608866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.265066"
                                 y3="0.389819"
                                 z3="-1.939931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.221572"
                                 y3="0.161578"
                                 z3="-0.923751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.483207"
                                 y3="-2.608208"
                                 z3="-0.912368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.884749"
                                 y3="-3.467633"
                                 z3="0.721926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.002663"
                                 y3="-3.675903"
                                 z3="-0.119246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.853673"
                                 y3="0.908716"
                                 z3="2.896532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.109394"
                                 y3="1.997607"
                                 z3="1.672814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.707803"
                                 y3="0.71943"
                                 z3="0.580196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.070383"
                                 y3="2.330596"
                                 z3="0.137033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.145138"
                                 y3="0.568428"
                                 z3="-2.410445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.215754"
                                 y3="-0.529159"
                                 z3="-1.49378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.608275"
                                 y3="-2.044616"
                                 z3="1.432237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.368153"
                                 y3="4.098619"
                                 z3="-0.153278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.800712"
                                 y3="2.449107"
                                 z3="0.418063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.823069"
                                 y3="3.54639"
                                 z3="1.457625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.892103"
                                 y3="2.135995"
                                 z3="-2.025909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.592928"
                                 y3="1.586397"
                                 z3="-1.796729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.233235"
                                 y3="3.312685"
                                 z3="-2.159417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.508408"
                                 y3="-0.234338"
                                 z3="1.212945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.587788"
                                 y3="0.547114"
                                 z3="-2.974883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.29009"
                                 y3="0.136649"
                                 z3="-1.164859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.338779"
                                 y3="-2.761647"
                                 z3="-1.580209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.502621"
                                 y3="-4.28971"
                                 z3="1.337972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.487433"
                                 y3="-4.657847"
                                 z3="-0.1626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.804077"
                                 y3="1.474968"
                                 z3="2.957358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.055428"
                                 y3="1.56359"
                                 z3="2.498656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.574347"
                                 y3="0.537914"
                                 z3="3.894825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 21 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">246.19869999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H21NO/c1-19(2)14-13-16(15-9-5-4-6-10-15)17-11-7-8-12-18(17)20-3/h4-13H,14H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,20,19,17,18,15,16,10,11,9,12,6,5,7,3,4,8,2,1/E:(1,2)(5,6)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3/rA:41ONC3C3CC3C3C3C3C3C3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2;s3s5;s3;s1s4;s4;s7;s7;s8;s2;s2;s9;s12s15;s10;s11;s17s18;s1;s5;s5;s6;s9;s10;s11;s13;s13;s13;s14;s14;s14;s12;s15;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="861">0.000000 6.062468 0.000000 2.945855 3.700379 0.000000 2.466102 4.882448 1.512092 0.000000 4.784619 1.487508 2.592041 3.937330 0.000000 3.677719 2.485930 1.366767 2.478451 1.514770 0.000000 3.535912 4.363410 1.502747 2.561993 3.164185 2.543541 0.000000 1.424503 5.910334 2.570317 1.421400 4.827164 3.439525 3.415891 0.000000 3.742571 5.377325 2.538636 1.419417 4.750384 3.304378 3.440154 2.431068 0.000000 4.955598 4.248093 2.539854 3.682239 3.355132 3.183063 1.422946 4.739652 4.203919 0.000000 3.231354 5.628883 2.545777 3.130961 4.294156 3.687050 1.421918 3.449602 4.139816 2.444579 0.000000 2.436815 7.119149 3.868516 2.471575 6.147270 4.700222 4.675186 1.412502 2.817717 5.933523 4.601885 0.000000 7.153191 1.475959 4.982888 6.252612 2.458237 3.790933 5.449402 7.189769 6.834683 5.203835 6.608094 8.445407 0.000000 6.683657 1.475709 3.936821 5.021069 2.471393 3.027689 4.439347 6.270294 5.171860 3.975991 5.831149 7.387494 2.447907 0.000000 4.239516 6.679088 3.847288 2.469866 6.085594 4.600218 4.694637 2.816263 1.412965 5.514721 5.144621 2.443220 8.141875 6.474928 0.000000 3.733526 7.454759 4.369605 2.857832 6.686284 5.176501 5.203410 2.445193 2.447447 6.262158 5.337905 1.412071 8.870674 7.478116 1.414079 0.000000 5.864798 5.421872 3.840339 4.864548 4.549192 4.549524 2.465957 5.774258 5.357021 1.411949 2.825949 6.907834 6.171946 5.096288 6.564046 7.254372 0.000000 4.502428 6.554778 3.841741 4.462297 5.274053 4.911582 2.461098 4.773559 5.308971 2.818257 1.412260 5.806933 7.388110 6.641551 6.259903 6.477186 2.442252 0.000000 5.684884 6.475044 4.355307 5.188938 5.388071 5.269398 2.853116 5.795450 5.835822 2.449628 2.454393 6.861188 7.204326 6.340313 6.898837 7.356261 1.414191 1.414453 0.000000 1.474775 5.818565 3.525272 3.290996 4.635480 3.723548 4.388504 2.436710 4.546331 5.737749 4.317662 3.296106 6.763079 6.703509 5.064845 4.556284 6.759068 5.601812 6.707084 0.000000 4.731409 2.094636 3.194188 4.430153 1.110787 2.133979 3.798758 5.044491 5.419569 4.198380 4.683738 6.371684 2.578792 3.396310 6.672461 7.084792 5.294945 5.680914 5.950763 4.288247 0.000000 5.048727 2.175588 2.768071 4.264328 1.115594 2.182084 2.759781 5.176776 5.106163 2.654418 3.825513 6.547396 2.823363 2.780087 6.491137 7.112616 3.653953 4.568929 4.506151 5.119405 1.784837 0.000000 3.858638 2.708773 2.121150 2.637898 2.199448 1.100311 3.518661 3.467231 3.261322 4.204816 4.585165 4.541290 4.034648 3.303049 4.382422 4.924509 5.595959 5.884280 6.314857 3.652201 2.574310 3.122216 0.000000 4.628082 4.976507 2.721236 2.169026 4.576080 3.297051 3.489728 3.422729 1.095972 3.883878 4.448323 3.913648 6.438918 4.498139 2.178848 3.440963 5.049767 5.497452 5.759565 5.364869 5.413644 4.879744 3.327517 0.000000 5.525720 3.577371 2.741715 3.913489 3.041626 3.007692 2.179485 5.154959 4.211277 1.095596 3.437206 6.320817 4.572928 3.028721 5.575210 6.499324 2.175319 3.913509 3.440457 6.156505 4.052552 2.470317 3.929424 3.652475 0.000000 2.332347 6.064942 2.747829 2.953812 4.668058 3.884628 2.175180 2.808376 4.119349 3.435269 1.094808 3.899752 7.071979 6.430001 4.935234 4.844986 3.920723 2.181430 3.447490 3.523826 4.876799 4.400261 4.613092 4.677866 4.339738 0.000000 8.054266 2.119490 5.813417 6.988443 3.410186 4.583070 6.360421 7.981230 7.412194 6.035482 7.587162 9.168144 1.104895 2.674955 8.672564 9.480364 7.007908 8.375456 8.126494 7.628102 3.584810 3.835840 4.656287 6.924842 5.276941 8.063376 0.000000 7.525015 2.180400 5.269224 6.664310 2.810332 4.261641 5.426034 7.630966 7.285757 4.968010 6.519293 8.947215 1.120421 2.797538 8.652028 9.403981 5.719905 7.101754 6.755259 7.266116 3.003572 2.719988 4.740151 6.847667 4.382605 7.104874 1.798452 0.000000 7.010931 2.121591 5.240695 6.469641 2.683235 4.005346 5.783984 7.222420 7.208964 5.756586 6.806175 8.484091 1.104982 3.400528 8.470478 9.046776 6.729872 7.640123 7.613272 6.422863 2.319853 3.163131 4.159900 6.965149 5.282457 7.134199 1.788039 1.800140 0.000000 6.147316 2.120293 3.353558 4.218762 2.691456 2.645791 4.002963 5.539911 4.177395 3.671816 5.421047 6.555584 3.400324 1.104154 5.445449 6.518443 4.908853 6.321867 6.117658 6.306146 3.707684 3.076330 2.834581 3.439472 2.736962 5.973958 3.672801 3.811961 4.225264 0.000000 7.056095 2.177636 4.210030 5.426566 2.831373 3.546428 4.323661 6.705550 5.609894 3.533993 5.671061 7.877406 2.781956 1.121439 6.963073 7.991158 4.428124 6.262673 5.747581 7.221593 3.795748 2.680457 4.086758 4.884893 2.542433 6.423440 3.100511 2.666143 3.805964 1.802051 0.000000 7.633391 2.118357 4.946237 5.909772 3.417997 3.971412 5.525223 7.158429 5.913758 5.028084 6.925155 8.197488 2.684768 1.104850 7.128762 8.187216 6.097102 7.732415 7.383561 7.564279 4.204575 3.808744 4.030113 5.173405 4.029654 7.507187 2.435226 3.137859 3.672263 1.789151 1.800276 0.000000 2.632390 7.952110 4.732599 3.450261 6.910710 5.528426 5.457818 2.163493 3.912656 6.784073 5.170621 1.095375 9.215113 8.337667 3.446171 2.191916 7.683417 6.307253 7.484193 3.344945 6.999169 7.306419 5.357407 5.008490 7.254491 4.305373 9.971681 9.720722 9.152447 7.554813 8.832036 9.158998 0.000000 5.334841 7.251065 4.714961 3.457047 6.825767 5.387689 5.504611 3.911691 2.176850 6.140616 6.030751 3.438132 8.726689 6.865221 1.095453 2.181161 7.146119 7.056074 7.565823 6.132816 7.494192 7.232065 5.123188 2.507107 6.085486 5.917540 9.158147 9.246437 9.141313 5.783969 7.350567 7.405385 4.358453 0.000000 4.611892 8.491813 5.465201 3.953479 7.762394 6.250067 6.265073 3.438304 3.442667 7.304910 6.320779 2.177548 9.911863 8.489164 2.183014 1.095666 8.247553 7.394555 8.295366 5.375867 8.140510 8.206774 5.936581 4.349545 7.542491 5.781195 10.488191 10.472697 10.077371 7.504844 9.022695 9.150050 2.530338 2.518432 0.000000 6.925750 5.727896 4.713453 5.767430 5.087632 5.265743 3.455006 6.774300 6.112054 2.175063 3.922005 7.887217 6.345909 5.207837 7.326112 8.132348 1.096156 3.438096 2.180707 7.776525 5.894408 4.145284 6.289855 5.646610 2.500531 5.016792 7.082302 5.769081 7.018141 5.126248 4.360843 6.102797 8.704444 7.801945 9.112080 0.000000 4.779192 7.544537 4.716914 5.160534 6.206318 5.815475 3.449671 5.210478 6.043409 3.914304 2.172862 6.113040 8.339600 7.706579 6.843837 6.873671 3.437179 1.096059 2.179534 5.916491 6.498015 5.525264 6.742221 6.353523 5.009529 2.506676 9.355760 8.045587 8.511413 7.384852 7.342001 8.802523 6.447642 7.663357 7.707938 4.346786 0.000000 6.652112 7.420000 5.451186 6.250606 6.377504 6.346529 3.949061 6.806425 6.849511 3.443656 3.447664 7.815351 8.048304 7.239466 7.856786 8.295599 2.182474 2.183482 1.095946 7.693511 6.914241 5.432810 7.400693 6.749988 4.346483 4.353836 8.956166 7.496481 8.468681 7.069840 6.548518 8.250630 8.390551 8.479910 9.191386 2.515946 2.515297 0.000000 2.134890 6.486044 4.290244 3.746533 5.447554 4.432929 5.297470 2.722850 4.790621 6.649030 5.258977 3.128024 7.467225 7.347056 5.037211 4.335584 7.720264 6.560022 7.687763 1.107975 5.105428 6.050005 4.116899 5.690975 7.001989 4.419843 8.246241 8.076495 7.103453 6.879245 7.970911 8.124514 2.978162 6.055295 4.996401 8.733447 6.840188 8.680186 0.000000 2.134413 4.785218 3.038345 3.125464 3.685414 2.873492 4.086113 2.744749 4.360351 5.309212 4.347096 3.800959 5.710957 5.748423 5.095222 4.868570 6.446777 5.677523 6.607391 1.106508 3.299467 4.307552 2.726355 5.009757 5.569540 3.788977 6.547852 6.277530 5.367958 5.430219 6.329144 6.568836 4.099838 6.116020 5.778396 7.392826 6.167320 7.638091 1.809982 0.000000 2.066623 6.326191 4.222035 4.201623 5.059628 4.405413 4.828443 3.336783 5.527083 6.154873 4.539492 4.174594 7.096525 7.323168 6.076581 5.510726 7.033558 5.670877 6.831107 1.100957 4.542904 5.418166 4.476589 6.319935 6.673872 3.696904 8.023657 7.508788 6.642512 7.044518 7.758469 8.213772 4.049391 7.158696 6.290322 8.062376 5.844421 7.743170 1.808079 1.808474 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3739593 0.2495271 0.1964328</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= 236 236 236 236 237 MxSgAt= 41 MxSgA2= 41.</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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= 13203 NPrTT= 66913 LenC2= 11878 LenP2D= 37856.</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= 242 RedAO= T EigKep= 6.63D-04 NBF= 242</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242</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= 237 237 237 237 237 MxSgAt= 41 MxSgA2= 41.</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">-826.958252475376</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-827.079953342417</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.121700867041</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-827.265591614228</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.185638271812</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-827.267351349235</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001759735007</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-827.279381747403</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.012030398168</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-827.280470009641</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001088262238</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-827.280520251550</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000050241909</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-827.280532417963</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012166413</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-827.280287845214</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000244572749</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-827.280288371311</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000526097</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-827.280288387365</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000016054</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-827.280288702937</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000315572</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-827.280288710579</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007642</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-827.280288711444</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000865</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-827.280288711629</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000186</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-827.280288711605</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000024</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-827.280288711619</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000014</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-827.280288712</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.244213979504e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.972121856279e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.796569851789e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=439654950.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      197712 IEndB=      197712 NGot=  4160749568 MDV=  3728268951</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  3728268951 LenY=  3728209946</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  29403 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.77319345e-01 2.85836166e-01 8.98871304e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="41">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="41">8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016233643 -0.028029172 0.016962040</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002039838 0.009931083 -0.004140885</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015107821 0.008421446 0.010954858</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.036353808 -0.002045591 0.001766365</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011425273 0.000381686 0.006280046</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002797466 0.009054511 0.002745379</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.030106040 0.025026051 -0.001461736</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.026699124 0.002325304 -0.010549070</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008912542 0.001651513 -0.018388423</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010370205 -0.008789962 -0.019763746</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002625062 -0.015853834 0.019824418</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014164751 -0.001331722 0.002913567</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000511970 0.011383515 0.001970346</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002349364 0.012553381 -0.011443517</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003534522 0.003178391 -0.014768825</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010629061 -0.001014776 -0.002362151</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006923727 -0.003545644 -0.011246492</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001877728 -0.007886668 0.010020952</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007859705 -0.011639386 -0.000516660</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000769861 0.011748813 0.013926659</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002470359 0.005380165 0.006601546</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003324677 -0.014618846 -0.000600917</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001989968 0.006836815 -0.000747367</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006021427 0.000493528 -0.001094511</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002168803 0.005004890 -0.003057285</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005460031 0.004097823 0.002028169</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002169832 0.003172287 -0.004873461</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009538623 -0.011863272 0.000612489</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001322671 0.000906438 0.006377278</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006578023 -0.002570969 0.002859482</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004858161 -0.013644872 -0.002196115</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004863008 0.004925070 -0.001745037</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002429651 -0.001585348 0.006020267</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001924758 0.001446435 -0.006254900</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006484974 -0.000238885 -0.001537096</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003646534 -0.001806404 -0.005643144</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000639318 -0.004272903 0.005391691</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003810273 -0.005754856 -0.000361531</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007927185 0.004540895 0.005221924</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002619239 0.005957825 -0.003904874</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004213999 -0.001924754 0.004180268</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.036353808</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.009444369</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">-827.308122927511</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-827.308186839334</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000063911823</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-827.308039452250</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000147387084</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-827.308035646688</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003805561</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-827.308040723692</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005077004</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-827.308040768902</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000045209</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-827.308040843847</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000074945</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-827.308040851004</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007158</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-827.308040851222</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000217</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-827.308040851240</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000018</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-827.308040851253</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000013</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">-827.308040851</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.229442945407e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.895120416312e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.759008274663e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=439654950.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      197712 IEndB=      197712 NGot=  4160749568 MDV=  3728268951</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  3728268951 LenY=  3728209946</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  29403 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="242">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="242">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="242">-18.773254 -13.987655 -9.956716 -9.940271 -9.918851 -9.917104 -9.915671 -9.911784 -9.908408 -9.908143 -9.906773 -9.906595 -9.905890 -9.905603 -9.901049 -9.900377 -9.900182 -9.900121 -9.898808 -9.892875 -0.947132 -0.833367 -0.782643 -0.768958 -0.728975 -0.677834 -0.676798 -0.667952 -0.665850 -0.633721 -0.626864 -0.611867 -0.559653 -0.545371 -0.535293 -0.534146 -0.519763 -0.487350 -0.467687 -0.445627 -0.433318 -0.423606 -0.416263 -0.414863 -0.412099 -0.401192 -0.397146 -0.387661 -0.383880 -0.382213 -0.375227 -0.367083 -0.364086 -0.344201 -0.336128 -0.326881 -0.325110 -0.323384 -0.321668 -0.317964 -0.316105 -0.307647 -0.293276 -0.285472 -0.283118 -0.240778 -0.224353 -0.220124 -0.217224 -0.211970 -0.200814 -0.158311 -0.051799 -0.040432 -0.032141 -0.029188 -0.005267 0.048447 0.075045 0.089408 0.090107 0.097456 0.101198 0.108190 0.111974 0.120493 0.125575 0.131694 0.132572 0.137590 0.141010 0.145210 0.147729 0.149694 0.152357 0.160612 0.167767 0.170646 0.174365 0.180463 0.182062 0.191617 0.194771 0.199759 0.207656 0.214433 0.220908 0.227056 0.228751 0.234490 0.240459 0.246567 0.251284 0.255695 0.259408 0.263528 0.266094 0.280469 0.283537 0.287272 0.298637 0.307624 0.314058 0.319863 0.328775 0.334978 0.337138 0.342303 0.344482 0.356027 0.358251 0.366128 0.367491 0.374630 0.377143 0.382693 0.385368 0.390100 0.395360 0.398141 0.406416 0.408542 0.412888 0.419870 0.430679 0.434152 0.438168 0.442504 0.452699 0.461766 0.472372 0.479029 0.490580 0.493662 0.519210 0.521799 0.528064 0.543472 0.560378 0.564767 0.580802 0.590916 0.593166 0.615287 0.619417 0.624537 0.630954 0.643028 0.656745 0.661086 0.676789 0.683736 0.709145 0.715535 0.744536 0.761721 0.777279 0.822040 0.844282 0.854719 0.866559 0.887913 0.900406 0.909806 0.923705 0.927664 0.938377 0.945869 0.952526 0.968955 0.985630 1.009470 1.016378 1.021684 1.027244 1.034146 1.053689 1.070429 1.091848 1.101763 1.114678 1.121024 1.133362 1.139628 1.154731 1.163967 1.174906 1.189958 1.205865 1.210077 1.221326 1.247173 1.265921 1.294956 1.300014 1.366178 1.421774 1.442066 1.483129 1.517074 1.535390 1.774966 22.293101 22.426715 22.515515 22.529053 22.538339 22.563774 22.567577 22.587481 22.602199 22.606263 22.638042 22.661638 22.668565 22.694093 22.703322 22.753111 22.781816 22.803482 31.521356 41.579361</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="242">29.117321 22.050156 15.955751 15.958465 15.957525 15.953440 15.954524 15.954101 15.955964 15.957742 15.957621 15.954534 15.954351 15.955998 15.955570 15.955953 15.954506 15.954882 15.955710 15.953992 2.504158 1.745909 1.525378 1.503406 1.538280 1.639030 1.615398 1.615551 1.610230 1.421158 1.598495 1.620861 1.496744 1.479595 1.472038 1.538044 1.528543 1.259783 1.219444 1.291004 1.265494 1.277486 1.141735 1.265819 1.251804 1.326239 1.263662 1.309127 1.200011 1.180095 1.237238 1.216248 1.199374 1.128117 1.238435 1.229539 1.207397 1.166305 1.286990 1.260375 1.087170 1.369900 1.373187 1.725077 1.486059 1.227191 1.203612 1.215971 2.157204 1.449365 1.279137 1.655629 1.435243 1.398436 1.553151 1.400734 1.544306 1.887090 1.107026 1.327271 1.397974 1.554440 1.199480 1.245403 1.525096 1.242616 1.212477 1.220799 1.137699 1.178193 1.165200 1.141993 1.167619 1.126875 1.239316 1.109748 1.270141 1.183572 1.617818 1.367453 1.384665 1.342523 1.459419 1.209857 1.300221 1.598443 1.433502 1.192169 1.172143 1.118944 1.292607 1.209610 1.470059 1.363911 1.304046 1.271917 1.245287 1.443967 1.449076 1.368299 1.395197 2.217036 1.463375 1.452176 1.674024 1.512184 1.525418 1.768676 1.560617 1.540533 1.884879 1.446192 1.941368 1.944694 1.730256 1.766126 2.089846 2.085862 1.834873 1.932301 2.022278 1.730740 1.745034 1.991110 1.696861 1.806882 1.784068 2.021982 2.200432 2.051839 2.213214 1.897683 2.007051 1.931583 2.055553 1.900072 2.086850 1.857296 2.134820 1.754767 2.057133 2.344139 2.353077 2.620376 2.044523 2.721216 2.755311 2.115076 2.031270 2.121659 2.240797 2.335234 2.342327 2.942831 2.351561 2.515194 2.541783 2.425790 2.651844 2.586052 2.761317 2.833216 2.719545 2.894653 2.949290 2.893156 2.965620 2.888074 2.885037 2.887262 2.843782 2.904818 2.750807 2.666055 2.941549 2.991394 2.775539 2.857908 2.686891 2.679379 2.676715 2.846432 2.618665 2.719268 2.607395 2.690570 2.600118 2.810879 2.638214 2.720384 2.774539 3.055368 2.613528 2.753117 2.791480 2.917764 3.166739 2.927500 2.925140 3.089227 3.442387 5.451777 57.408629 57.405426 57.403927 57.392032 57.392112 57.405775 57.406437 57.404007 57.397677 57.402701 57.394449 57.393167 57.396704 57.397426 57.401535 57.392164 57.388138 57.385849 80.072719 105.840680</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.229442945407D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3930.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-17T10:27:08.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="41">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="41">O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="41">-0.284466 -0.044033 0.128923 0.194734 -0.458966 -0.311101 0.320536 0.186884 -0.373317 -0.405000 -0.403781 -0.367076 -0.634319 -0.652983 -0.256358 -0.217832 -0.253392 -0.237549 -0.251058 -0.527547 0.217462 0.222716 0.249909 0.244567 0.242176 0.267386 0.228954 0.191609 0.228125 0.240300 0.206922 0.220838 0.249942 0.232418 0.232282 0.232924 0.231744 0.230998 0.220774 0.223990 0.231666</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="67">-9.91710 -9.91567 -9.91178 -9.90841 -9.90814 -9.90677 -9.90659 -9.90589 -9.90560 -9.90105 -9.90038 -9.90018 -9.90012 -9.89881 -9.89288 -0.94713 -0.83337 -0.78264 -0.76896 -0.72897 -0.67783 -0.67680 -0.66795 -0.66585 -0.63372 -0.62686 -0.61187 -0.55965 -0.54537 -0.53529 -0.53415 -0.51976 -0.48735 -0.46769 -0.44563 -0.43332 -0.42361 -0.41626 -0.41486 -0.41210 -0.40119 -0.39715 -0.38766 -0.38388 -0.38221 -0.37523 -0.36708 -0.36409 -0.34420 -0.33613 -0.32688 -0.32511 -0.32338 -0.32167 -0.31796 -0.31610 -0.30765 -0.29328 -0.28547 -0.28312 -0.24078 -0.22435 -0.22012 -0.21722 -0.21197 -0.20081 -0.15831</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="170">-0.05180 -0.04043 -0.03214 -0.02919 -0.00527 0.04845 0.07505 0.08941 0.09011 0.09746 0.10120 0.10819 0.11197 0.12049 0.12558 0.13169 0.13257 0.13759 0.14101 0.14521 0.14773 0.14969 0.15236 0.16061 0.16777 0.17065 0.17436 0.18046 0.18206 0.19162 0.19477 0.19976 0.20766 0.21443 0.22091 0.22706 0.22875 0.23449 0.24046 0.24657 0.25128 0.25569 0.25941 0.26353 0.26609 0.28047 0.28354 0.28727 0.29864 0.30762 0.31406 0.31986 0.32877 0.33498 0.33714 0.34230 0.34448 0.35603 0.35825 0.36613 0.36749 0.37463 0.37714 0.38269 0.38537 0.39010 0.39536 0.39814 0.40642 0.40854 0.41289 0.41987 0.43068 0.43415 0.43817 0.44250 0.45270 0.46177 0.47237 0.47903 0.49058 0.49366 0.51921 0.52180 0.52806 0.54347 0.56038 0.56477 0.58080 0.59092 0.59317 0.61529 0.61942 0.62454 0.63095 0.64303 0.65675 0.66109 0.67679 0.68374 0.70914 0.71553 0.74454 0.76172 0.77728 0.82204 0.84428 0.85472 0.86656 0.88791 0.90041 0.90981 0.92371 0.92766 0.93838 0.94587 0.95253 0.96895 0.98563 1.00947 1.01638 1.02168 1.02724 1.03415 1.05369 1.07043 1.09185 1.10176 1.11468 1.12102 1.13336 1.13963 1.15473 1.16397 1.17491 1.18996 1.20587 1.21008 1.22133 1.24717 1.26592 1.29496 1.30001 1.36618 1.42177 1.44207 1.48313 1.51707 1.53539 1.77497 22.29310 22.42672 22.51551 22.52905 22.53834 22.56377 22.56758 22.58748 22.60220 22.60626 22.63804 22.66164 22.66857 22.69409 22.70332 22.75311 22.78182 22.80348 31.52136 41.57936</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="242">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  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">17  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">18  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">19  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">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>
                        </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="242">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="242">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="242">1.13232 0.85943 0.93666 0.92941 1.34598 1.08862 0.99462 0.46856 0.35112 0.21044 1.15941 0.83094 0.83518 0.71848 1.02485 1.08868 0.89242 0.21163 0.27781 0.03391 1.17437 0.81387 0.74758 0.47918 0.88458 0.91637 0.78541 -0.11054 -0.10925 0.23454 1.17436 0.81379 0.74893 0.48823 0.89873 0.78467 0.91215 -0.13751 0.22844 -0.09404 1.17432 0.81412 0.72967 0.67803 0.87771 0.87442 0.88810 0.10818 0.15850 0.14525 1.17445 0.81394 0.75186 0.54224 0.88819 0.93257 0.75955 0.08486 0.10568 0.26670 1.17438 0.81379 0.75144 0.49094 0.85883 0.89394 0.83716 -0.02331 -0.09912 0.01155 1.17446 0.81382 0.76512 0.39167 0.93517 0.81472 0.77470 -0.04508 0.19673 0.02262 1.17441 0.81398 0.75390 0.54961 0.92820 0.76320 0.91399 0.10024 0.24534 0.12510 1.17439 0.81394 0.75159 0.55697 0.85032 0.92028 0.83829 0.16425 0.14235 0.21181 1.17439 0.81394 0.75302 0.57682 0.88109 0.89502 0.83451 0.21414 0.03099 0.23107 1.17438 0.81403 0.75135 0.54394 0.91541 0.77472 0.92841 0.11209 0.25222 0.07643 1.17430 0.81434 0.73464 0.68187 0.83075 0.92088 0.92205 0.12652 0.20321 0.20534 1.17429 0.81433 0.73314 0.69498 0.94287 0.92950 0.80247 0.22067 0.22364 0.09147 1.17441 0.81415 0.75420 0.52533 0.91101 0.76532 0.93053 -0.00841 0.24239 0.13484 1.17442 0.81415 0.75502 0.53457 0.93824 0.76047 0.90472 0.12244 0.23796 -0.02524 1.17441 0.81413 0.75374 0.52440 0.86729 0.90237 0.83639 0.20141 -0.01621 0.18164 1.17442 0.81411 0.75389 0.53029 0.85552 0.91697 0.83102 0.07901 0.11599 0.16919 1.17442 0.81416 0.75462 0.53690 0.85764 0.91953 0.82452 0.11345 0.12801 0.11993 1.17439 0.81427 0.74649 0.69705 0.96242 0.78968 0.87073 0.19448 0.11798 0.15903 0.51164 0.27248 0.51206 0.25425 0.51214 0.23170 0.51504 0.24327 0.51791 0.23171 0.51146 0.19700 0.51317 0.26395 0.50885 0.30397 0.51364 0.26127 0.51290 0.24615 0.50864 0.31023 0.51334 0.26343 0.51210 0.24041 0.51567 0.25716 0.51566 0.25615 0.51659 0.25950 0.51632 0.25890 0.51625 0.25726 0.51291 0.26975 0.51324 0.24607 0.51387 0.25423</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="41">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="41">O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="41">-0.317156 -0.073322 0.183878 0.182245 -0.448302 -0.320042 0.290399 0.156052 -0.367957 -0.424186 -0.404999 -0.342965 -0.613897 -0.627342 -0.243762 -0.216757 -0.239573 -0.240403 -0.243175 -0.526519 0.215881 0.233690 0.256162 0.241692 0.250378 0.291542 0.222877 0.187179 0.225091 0.240949 0.181128 0.223235 0.247491 0.227174 0.228190 0.223913 0.224784 0.226489 0.217339 0.240697 0.231903</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">1.73827375e-01 4.57730423e-01 4.54057086e-02</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.4418 1.1634 0.1154</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.2498</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-106.7466 -120.0144 -111.1772</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.8281 -2.8860 1.6969</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">5.8995 -7.3684 1.4689 -1.8281 -2.8860 1.6969</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-50.7296 -51.0300 -2.2677 17.5555 10.6378 -17.8726 -20.1836 17.8750 9.9270 1.4894</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4115.4623 -2717.6255 -1145.8407 -155.0835 92.8585 -242.2779 -14.5174 106.3840 41.5750 -1163.2293 -885.2648 -664.6071 38.1598 -1.1874 -75.5263</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-827.3080409</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.2E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.778E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">4.3861114,-5.4781898,1.0920784,-1.3591214,-2.145651,1.2616138</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C18H21N1O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.1738274 0.4577304 0.0454057</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-2.0144162"
                        y3="-0.29053617"
                        z3="2.05337421">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000044018 0.000012829 -0.000015848</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000046540 0.000004620 -0.000047136</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000041763 -0.000094360 0.000029723</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000115860 -0.000007125 -0.000036857</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000021639 -0.000063779 0.000031322</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000007537 0.000088019 0.000047387</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000049861 0.000037437 -0.000083654</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000062746 0.000040899 -0.000010581</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000047964 -0.000048534 0.000044111</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000035739 -0.000008903 0.000042959</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000015205 -0.000000466 -0.000037681</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000007658 0.000002449 -0.000001958</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000016858 -0.000019518 0.000015647</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000009441 -0.000006382 0.000033855</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000003881 0.000005164 0.000023359</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000005979 -0.000004247 -0.000008576</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000003713 -0.000011198 0.000027868</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000018894 0.000035760 0.000012130</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000014335 0.000006816 -0.000013305</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000008277 0.000019214 0.000015214</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000008450 -0.000006693 -0.000034603</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000030799 0.000033891 0.000008239</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000009736 -0.000037213 -0.000013778</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000015025 -0.000000892 -0.000004166</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000012251 -0.000010607 -0.000002042</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000022942 -0.000010275 0.000034010</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000002610 -0.000002494 -0.000002197</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000022976 0.000016786 -0.000009563</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000003061 0.000010521 -0.000015733</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000004019 0.000000983 -0.000008141</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000003882 0.000019038 -0.000001875</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000012723 -0.000004457 -0.000019654</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000005878 0.000006510 -0.000004165</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000000934 -0.000008847 0.000003260</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000010598 0.000000588 -0.000004467</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000006360 0.000006549 0.000005950</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000001505 0.000006202 0.000002014</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">-0.000009559 0.000008745 0.000007430</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">0.000008711 -0.000019938 -0.000001888</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">-0.000014945 -0.000007462 0.000000354</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">0.000003121 0.000010366 -0.000006963</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="2.72648021"
                        y3="2.75828365"
                        z3="-0.17869129"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.04679397"
                        y3="0.21338786"
                        z3="0.00996161"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.43494189"
                        y3="0.20717556"
                        z3="-0.29143963"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.11031728"
                        y3="1.66091759"
                        z3="0.614284"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.67246223"
                        y3="1.41234148"
                        z3="0.20770047"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.73702532"
                        y3="-1.12136518"
                        z3="-0.0062284"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.41448057"
                        y3="-0.01772225"
                        z3="0.71369856"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.88848605"
                        y3="0.40555569"
                        z3="-1.62173622"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.85646366"
                        y3="-1.34424447"
                        z3="-0.85591006"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.25105279"
                        y3="-2.20658295"
                        z3="0.77350513"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.792931"
                        y3="-0.04123959"
                        z3="0.40631543"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.9944286"
                        y3="3.22707381"
                        z3="0.41375816"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.87270635"
                        y3="2.42521371"
                        z3="-1.60886599"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.26506637"
                        y3="0.3898186"
                        z3="-1.93993079"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.22157199"
                        y3="0.16157757"
                        z3="-0.92375099"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.48320724"
                        y3="-2.60820818"
                        z3="-0.91236845"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.88474941"
                        y3="-3.46763264"
                        z3="0.72192608"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.00266284"
                        y3="-3.67590268"
                        z3="-0.11924633"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-1.85367251"
                        y3="0.90871642"
                        z3="2.89653191"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.10939371"
                        y3="1.99760683"
                        z3="1.67281432"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.70780338"
                        y3="0.71943042"
                        z3="0.58019624"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.07038318"
                        y3="2.33059643"
                        z3="0.13703271"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.1451385"
                        y3="0.56842841"
                        z3="-2.41044498"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.21575403"
                        y3="-0.52915941"
                        z3="-1.49378001"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.60827457"
                        y3="-2.04461616"
                        z3="1.43223693"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.36815322"
                        y3="4.09861942"
                        z3="-0.15327832"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.80071182"
                        y3="2.44910712"
                        z3="0.41806349"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.82306901"
                        y3="3.54638973"
                        z3="1.45762492"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.89210283"
                        y3="2.13599493"
                        z3="-2.02590934"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.59292789"
                        y3="1.58639685"
                        z3="-1.79672946"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.23323508"
                        y3="3.31268549"
                        z3="-2.15941734"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.50840812"
                        y3="-0.2343384"
                        z3="1.21294503"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.58778834"
                        y3="0.5471136"
                        z3="-2.97488343"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.29008954"
                        y3="0.13664881"
                        z3="-1.16485873"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.33877928"
                        y3="-2.76164671"
                        z3="-1.58020942"/>
                  <atom elementType="H"
                        id="a37"
                        x3="0.50262126"
                        y3="-4.28971024"
                        z3="1.33797184"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.48743301"
                        y3="-4.6578473"
                        z3="-0.16259989"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-2.80407682"
                        y3="1.47496772"
                        z3="2.95735761"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-1.05542815"
                        y3="1.56359049"
                        z3="2.49865559"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.57434698"
                        y3="0.53791414"
                        z3="3.89482482"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">246.19869999999986</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C18H21NO/c1-19(2)14-13-16(15-9-5-4-6-10-15)17-11-7-8-12-18(17)20-3/h4-13H,14H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,20,19,17,18,15,16,10,11,9,12,6,5,7,3,4,8,2,1/E:(1,2)(5,6)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3/rA:41ONC3C3CC3C3C3C3C3C3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2;s3s5;s3;s1s4;s4;s7;s7;s8;s2;s2;s9;s12s15;s10;s11;s17s18;s1;s5;s5;s6;s9;s10;s11;s13;s13;s13;s14;s14;s14;s12;s15;s16;s17;s18;s19;s20;s20;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-KIMIK2133</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000089449</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">17-Jun-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">117</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C18H21NO)]</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="-2.01442"
                        y3="-0.29054"
                        z3="2.05337"/>
                  <atom elementType="N"
                        id="a2"
                        x3="2.72648"
                        y3="2.75828"
                        z3="-0.17869"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.04679"
                        y3="0.21339"
                        z3="0.00996"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.43494"
                        y3="0.20718"
                        z3="-0.29144"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.11032"
                        y3="1.66092"
                        z3="0.61428"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.67246"
                        y3="1.41234"
                        z3="0.2077"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.73703"
                        y3="-1.12136"
                        z3="-0.00623"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.41448"
                        y3="-0.01772"
                        z3="0.7137"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.88849"
                        y3="0.40556"
                        z3="-1.62174"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.85646"
                        y3="-1.34424"
                        z3="-0.85591"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.25105"
                        y3="-2.20658"
                        z3="0.77351"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.79293"
                        y3="-0.04124"
                        z3="0.40632"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.99443"
                        y3="3.22707"
                        z3="0.41376"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.87271"
                        y3="2.42521"
                        z3="-1.60887"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.26507"
                        y3="0.38982"
                        z3="-1.93993"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.22157"
                        y3="0.16158"
                        z3="-0.92375"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.48321"
                        y3="-2.60821"
                        z3="-0.91237"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.88475"
                        y3="-3.46763"
                        z3="0.72193"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.00266"
                        y3="-3.6759"
                        z3="-0.11925"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-1.85367"
                        y3="0.90872"
                        z3="2.89653"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.10939"
                        y3="1.99761"
                        z3="1.67281"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.7078"
                        y3="0.71943"
                        z3="0.5802"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.07038"
                        y3="2.3306"
                        z3="0.13703"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.14514"
                        y3="0.56843"
                        z3="-2.41045"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.21575"
                        y3="-0.52916"
                        z3="-1.49378"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.60828"
                        y3="-2.04462"
                        z3="1.43224"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.36815"
                        y3="4.09862"
                        z3="-0.15328"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.80071"
                        y3="2.44911"
                        z3="0.41806"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.82307"
                        y3="3.54639"
                        z3="1.45763"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.8921"
                        y3="2.13599"
                        z3="-2.02591"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.59293"
                        y3="1.5864"
                        z3="-1.79673"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.23324"
                        y3="3.31269"
                        z3="-2.15942"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.50841"
                        y3="-0.23434"
                        z3="1.21295"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.58779"
                        y3="0.54711"
                        z3="-2.97488"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.29009"
                        y3="0.13665"
                        z3="-1.16486"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.33878"
                        y3="-2.76165"
                        z3="-1.58021"/>
                  <atom elementType="H"
                        id="a37"
                        x3="0.50262"
                        y3="-4.28971"
                        z3="1.33797"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.48743"
                        y3="-4.65785"
                        z3="-0.1626"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-2.80408"
                        y3="1.47497"
                        z3="2.95736"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-1.05543"
                        y3="1.56359"
                        z3="2.49866"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.57435"
                        y3="0.53791"
                        z3="3.89483"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
               </bondArray>
               <formula concise="C 18 H 21 N 1 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">246.19869999999986</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/C18H21NO/c1-19(2)14-13-16(15-9-5-4-6-10-15)17-11-7-8-12-18(17)20-3/h4-13H,14H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,20,19,17,18,15,16,10,11,9,12,6,5,7,3,4,8,2,1/E:(1,2)(5,6)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3/rA:41ONC3C3CC3C3C3C3C3C3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2;s3s5;s3;s1s4;s4;s7;s7;s8;s2;s2;s9;s12s15;s10;s11;s17s18;s1;s5;s5;s6;s9;s10;s11;s13;s13;s13;s14;s14;s14;s12;s15;s16;s17;s18;s19;s20;s20;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-30250.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=000089449-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</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">000089449</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="41">15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="41">0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="41">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000211 0.000054 0.114853 0.026980</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">-3.306503e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1485.8598154140</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">242</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">564</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">242</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">72</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">72</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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="-2.014416"
                                 y3="-0.290536"
                                 z3="2.053374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="2.72648"
                                 y3="2.758284"
                                 z3="-0.178691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.046794"
                                 y3="0.213388"
                                 z3="0.009962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.434942"
                                 y3="0.207176"
                                 z3="-0.29144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.110317"
                                 y3="1.660918"
                                 z3="0.614284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.672462"
                                 y3="1.412341"
                                 z3="0.2077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.737025"
                                 y3="-1.121365"
                                 z3="-0.006228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.414481"
                                 y3="-0.017722"
                                 z3="0.713699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.888486"
                                 y3="0.405556"
                                 z3="-1.621736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.856464"
                                 y3="-1.344244"
                                 z3="-0.85591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.251053"
                                 y3="-2.206583"
                                 z3="0.773505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.792931"
                                 y3="-0.04124"
                                 z3="0.406315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.994429"
                                 y3="3.227074"
                                 z3="0.413758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.872706"
                                 y3="2.425214"
                                 z3="-1.608866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.265066"
                                 y3="0.389819"
                                 z3="-1.939931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.221572"
                                 y3="0.161578"
                                 z3="-0.923751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.483207"
                                 y3="-2.608208"
                                 z3="-0.912368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.884749"
                                 y3="-3.467633"
                                 z3="0.721926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.002663"
                                 y3="-3.675903"
                                 z3="-0.119246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.853673"
                                 y3="0.908716"
                                 z3="2.896532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.109394"
                                 y3="1.997607"
                                 z3="1.672814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.707803"
                                 y3="0.71943"
                                 z3="0.580196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.070383"
                                 y3="2.330596"
                                 z3="0.137033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.145138"
                                 y3="0.568428"
                                 z3="-2.410445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.215754"
                                 y3="-0.529159"
                                 z3="-1.49378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.608275"
                                 y3="-2.044616"
                                 z3="1.432237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.368153"
                                 y3="4.098619"
                                 z3="-0.153278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.800712"
                                 y3="2.449107"
                                 z3="0.418063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.823069"
                                 y3="3.54639"
                                 z3="1.457625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.892103"
                                 y3="2.135995"
                                 z3="-2.025909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.592928"
                                 y3="1.586397"
                                 z3="-1.796729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.233235"
                                 y3="3.312685"
                                 z3="-2.159417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.508408"
                                 y3="-0.234338"
                                 z3="1.212945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.587788"
                                 y3="0.547114"
                                 z3="-2.974883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.29009"
                                 y3="0.136649"
                                 z3="-1.164859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.338779"
                                 y3="-2.761647"
                                 z3="-1.580209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.502621"
                                 y3="-4.28971"
                                 z3="1.337972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.487433"
                                 y3="-4.657847"
                                 z3="-0.1626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.804077"
                                 y3="1.474968"
                                 z3="2.957358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.055428"
                                 y3="1.56359"
                                 z3="2.498656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.574347"
                                 y3="0.537914"
                                 z3="3.894825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 21 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">246.19869999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H21NO/c1-19(2)14-13-16(15-9-5-4-6-10-15)17-11-7-8-12-18(17)20-3/h4-13H,14H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,20,19,17,18,15,16,10,11,9,12,6,5,7,3,4,8,2,1/E:(1,2)(5,6)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3/rA:41ONC3C3CC3C3C3C3C3C3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2;s3s5;s3;s1s4;s4;s7;s7;s8;s2;s2;s9;s12s15;s10;s11;s17s18;s1;s5;s5;s6;s9;s10;s11;s13;s13;s13;s14;s14;s14;s12;s15;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="861">0.000000 6.062468 0.000000 2.945854 3.700379 0.000000 2.466102 4.882448 1.512092 0.000000 4.784619 1.487507 2.592041 3.937329 0.000000 3.677719 2.485931 1.366766 2.478450 1.514770 0.000000 3.535911 4.363410 1.502746 2.561993 3.164185 2.543541 0.000000 1.424503 5.910334 2.570318 1.421401 4.827164 3.439525 3.415891 0.000000 3.742571 5.377325 2.538637 1.419417 4.750384 3.304377 3.440154 2.431068 0.000000 4.955597 4.248092 2.539854 3.682239 3.355132 3.183063 1.422947 4.739652 4.203920 0.000000 3.231354 5.628883 2.545777 3.130961 4.294156 3.687049 1.421918 3.449603 4.139816 2.444579 0.000000 2.436815 7.119149 3.868516 2.471575 6.147270 4.700221 4.675186 1.412502 2.817717 5.933523 4.601885 0.000000 7.153191 1.475959 4.982888 6.252612 2.458238 3.790934 5.449403 7.189770 6.834683 5.203835 6.608094 8.445407 0.000000 6.683656 1.475709 3.936821 5.021069 2.471393 3.027688 4.439347 6.270294 5.171860 3.975991 5.831149 7.387494 2.447907 0.000000 4.239516 6.679088 3.847288 2.469865 6.085594 4.600217 4.694637 2.816263 1.412964 5.514721 5.144622 2.443220 8.141875 6.474927 0.000000 3.733526 7.454758 4.369606 2.857832 6.686284 5.176501 5.203410 2.445193 2.447447 6.262158 5.337906 1.412071 8.870675 7.478115 1.414079 0.000000 5.864797 5.421872 3.840339 4.864548 4.549192 4.549523 2.465957 5.774258 5.357021 1.411949 2.825948 6.907833 6.171946 5.096288 6.564046 7.254371 0.000000 4.502428 6.554779 3.841741 4.462297 5.274053 4.911582 2.461098 4.773560 5.308971 2.818258 1.412260 5.806933 7.388111 6.641552 6.259903 6.477186 2.442252 0.000000 5.684884 6.475045 4.355307 5.188938 5.388071 5.269398 2.853117 5.795451 5.835823 2.449629 2.454393 6.861188 7.204326 6.340313 6.898837 7.356262 1.414192 1.414453 0.000000 1.474774 5.818565 3.525272 3.290997 4.635481 3.723549 4.388503 2.436709 4.546331 5.737749 4.317662 3.296107 6.763080 6.703509 5.064845 4.556284 6.759068 5.601812 6.707084 0.000000 4.731409 2.094635 3.194187 4.430153 1.110786 2.133980 3.798758 5.044492 5.419569 4.198379 4.683738 6.371684 2.578792 3.396309 6.672460 7.084792 5.294944 5.680915 5.950764 4.288248 0.000000 5.048726 2.175588 2.768070 4.264328 1.115595 2.182084 2.759780 5.176776 5.106162 2.654417 3.825512 6.547396 2.823364 2.780087 6.491136 7.112615 3.653952 4.568929 4.506151 5.119405 1.784837 0.000000 3.858637 2.708773 2.121149 2.637898 2.199447 1.100311 3.518660 3.467231 3.261321 4.204815 4.585164 4.541290 4.034648 3.303049 4.382421 4.924508 5.595958 5.884280 6.314857 3.652201 2.574310 3.122216 0.000000 4.628082 4.976507 2.721236 2.169025 4.576080 3.297051 3.489727 3.422730 1.095972 3.883878 4.448322 3.913648 6.438918 4.498139 2.178848 3.440964 5.049766 5.497452 5.759565 5.364869 5.413643 4.879743 3.327517 0.000000 5.525720 3.577371 2.741715 3.913488 3.041626 3.007691 2.179486 5.154960 4.211277 1.095596 3.437206 6.320817 4.572928 3.028721 5.575209 6.499324 2.175320 3.913510 3.440458 6.156506 4.052552 2.470316 3.929423 3.652474 0.000000 2.332347 6.064943 2.747829 2.953812 4.668059 3.884627 2.175180 2.808376 4.119349 3.435269 1.094809 3.899752 7.071980 6.430001 4.935233 4.844986 3.920723 2.181431 3.447491 3.523825 4.876799 4.400261 4.613091 4.677866 4.339738 0.000000 8.054265 2.119489 5.813416 6.988443 3.410185 4.583070 6.360420 7.981230 7.412194 6.035481 7.587161 9.168144 1.104894 2.674955 8.672564 9.480364 7.007907 8.375455 8.126493 7.628102 3.584809 3.835839 4.656287 6.924841 5.276940 8.063376 0.000000 7.525015 2.180400 5.269224 6.664310 2.810333 4.261641 5.426034 7.630967 7.285757 4.968009 6.519293 8.947216 1.120421 2.797538 8.652027 9.403981 5.719905 7.101754 6.755259 7.266117 3.003572 2.719989 4.740151 6.847667 4.382604 7.104874 1.798451 0.000000 7.010931 2.121591 5.240695 6.469641 2.683235 4.005347 5.783984 7.222420 7.208964 5.756586 6.806175 8.484091 1.104982 3.400528 8.470477 9.046776 6.729872 7.640124 7.613272 6.422864 2.319853 3.163132 4.159900 6.965149 5.282457 7.134199 1.788039 1.800140 0.000000 6.147316 2.120293 3.353558 4.218762 2.691456 2.645791 4.002963 5.539911 4.177395 3.671816 5.421047 6.555584 3.400324 1.104153 5.445449 6.518443 4.908853 6.321867 6.117659 6.306146 3.707684 3.076330 2.834581 3.439472 2.736961 5.973958 3.672800 3.811961 4.225264 0.000000 7.056095 2.177636 4.210030 5.426566 2.831373 3.546428 4.323662 6.705551 5.609894 3.533993 5.671061 7.877406 2.781956 1.121439 6.963073 7.991158 4.428124 6.262673 5.747582 7.221594 3.795747 2.680457 4.086758 4.884893 2.542433 6.423440 3.100510 2.666142 3.805963 1.802051 0.000000 7.633391 2.118357 4.946236 5.909772 3.417996 3.971411 5.525223 7.158429 5.913757 5.028083 6.925154 8.197488 2.684767 1.104849 7.128761 8.187215 6.097102 7.732415 7.383561 7.564279 4.204574 3.808744 4.030113 5.173404 4.029653 7.507187 2.435226 3.137858 3.672263 1.789150 1.800276 0.000000 2.632390 7.952109 4.732599 3.450261 6.910710 5.528425 5.457817 2.163492 3.912655 6.784073 5.170622 1.095375 9.215113 8.337666 3.446172 2.191916 7.683417 6.307253 7.484193 3.344945 6.999169 7.306418 5.357406 5.008490 7.254491 4.305373 9.971681 9.720722 9.152447 7.554813 8.832036 9.158997 0.000000 5.334841 7.251065 4.714961 3.457046 6.825766 5.387688 5.504611 3.911691 2.176849 6.140616 6.030751 3.438131 8.726688 6.865220 1.095453 2.181161 7.146118 7.056074 7.565823 6.132815 7.494191 7.232064 5.123187 2.507107 6.085485 5.917539 9.158146 9.246437 9.141312 5.783969 7.350567 7.405385 4.358453 0.000000 4.611892 8.491813 5.465201 3.953480 7.762395 6.250067 6.265073 3.438304 3.442667 7.304911 6.320780 2.177548 9.911864 8.489164 2.183015 1.095667 8.247553 7.394555 8.295367 5.375867 8.140511 8.206774 5.936581 4.349545 7.542492 5.781195 10.488191 10.472697 10.077372 7.504844 9.022696 9.150050 2.530338 2.518432 0.000000 6.925750 5.727897 4.713453 5.767430 5.087632 5.265742 3.455006 6.774300 6.112054 2.175063 3.922004 7.887216 6.345909 5.207838 7.326111 8.132348 1.096156 3.438096 2.180707 7.776524 5.894408 4.145284 6.289855 5.646610 2.500532 5.016792 7.082301 5.769081 7.018141 5.126248 4.360844 6.102797 8.704444 7.801945 9.112081 0.000000 4.779191 7.544537 4.716914 5.160535 6.206318 5.815475 3.449671 5.210478 6.043409 3.914304 2.172862 6.113039 8.339600 7.706579 6.843837 6.873671 3.437179 1.096059 2.179534 5.916491 6.498015 5.525263 6.742220 6.353522 5.009530 2.506676 9.355759 8.045587 8.511413 7.384852 7.342001 8.802522 6.447642 7.663356 7.707939 4.346786 0.000000 6.652112 7.420000 5.451186 6.250606 6.377504 6.346529 3.949061 6.806425 6.849511 3.443656 3.447663 7.815350 8.048304 7.239466 7.856786 8.295599 2.182473 2.183482 1.095945 7.693511 6.914241 5.432809 7.400692 6.749987 4.346483 4.353836 8.956165 7.496481 8.468681 7.069839 6.548517 8.250629 8.390551 8.479909 9.191386 2.515945 2.515297 0.000000 2.134890 6.486044 4.290244 3.746534 5.447554 4.432930 5.297470 2.722850 4.790621 6.649031 5.258978 3.128025 7.467226 7.347056 5.037211 4.335584 7.720264 6.560023 7.687764 1.107975 5.105429 6.050005 4.116898 5.690976 7.001990 4.419843 8.246241 8.076496 7.103454 6.879245 7.970912 8.124514 2.978162 6.055295 4.996402 8.733447 6.840188 8.680186 0.000000 2.134413 4.785218 3.038344 3.125464 3.685413 2.873493 4.086112 2.744748 4.360351 5.309211 4.347096 3.800959 5.710957 5.748423 5.095223 4.868570 6.446776 5.677522 6.607391 1.106508 3.299467 4.307552 2.726355 5.009757 5.569540 3.788977 6.547851 6.277530 5.367958 5.430219 6.329144 6.568836 4.099838 6.116020 5.778396 7.392826 6.167319 7.638090 1.809982 0.000000 2.066623 6.326191 4.222035 4.201623 5.059628 4.405413 4.828443 3.336783 5.527083 6.154873 4.539492 4.174594 7.096526 7.323168 6.076581 5.510726 7.033558 5.670877 6.831107 1.100957 4.542905 5.418166 4.476589 6.319935 6.673873 3.696904 8.023657 7.508789 6.642512 7.044518 7.758469 8.213772 4.049391 7.158695 6.290323 8.062376 5.844420 7.743170 1.808079 1.808473 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C18H21NO</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="2.27281"
                                 y3="-0.168786"
                                 z3="1.822623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-3.22408"
                                 y3="-1.983322"
                                 z3="0.021184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.006362"
                                 y3="-0.157156"
                                 z3="-0.043737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.404545"
                                 y3="-0.506214"
                                 z3="-0.460778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.301249"
                                 y3="-1.068301"
                                 z3="0.744923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.883163"
                                 y3="-1.171259"
                                 z3="0.222466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.355609"
                                 y3="1.304357"
                                 z3="-0.027764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.486906"
                                 y3="-0.525988"
                                 z3="0.460353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.688975"
                                 y3="-0.804033"
                                 z3="-1.81914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.453532"
                                 y3="1.791969"
                                 z3="-0.790375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.437283"
                                 y3="2.238895"
                                 z3="0.693215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.801548"
                                 y3="-0.83342"
                                 z3="0.045184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.515622"
                                 y3="-2.135459"
                                 z3="0.719201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.400605"
                                 y3="-1.620906"
                                 z3="-1.398398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.999074"
                                 y3="-1.118539"
                                 z3="-2.244809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.060839"
                                 y3="-1.129567"
                                 z3="-1.310917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.761551"
                                 y3="3.169627"
                                 z3="-0.818356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.12223"
                                 y3="3.615381"
                                 z3="0.670692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.977035"
                                 y3="4.088422"
                                 z3="-0.083314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.897605"
                                 y3="-1.296652"
                                 z3="2.695606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.296025"
                                 y3="-1.398294"
                                 z3="1.805547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.656445"
                                 y3="-0.010766"
                                 z3="0.742293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.526369"
                                 y3="-2.207053"
                                 z3="0.119933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.867383"
                                 y3="-0.781386"
                                 z3="-2.544143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.047724"
                                 y3="1.088829"
                                 z3="-1.384397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.282802"
                                 y3="1.873423"
                                 z3="1.284936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.13162"
                                 y3="-2.890135"
                                 z3="0.197857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.10894"
                                 y3="-1.186608"
                                 z3="0.773973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.342509"
                                 y3="-2.489487"
                                 z3="1.751519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.416025"
                                 y3="-1.574547"
                                 z3="-1.8960">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.911508"
                                 y3="-0.633127"
                                 z3="-1.542949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.00633"
                                 y3="-2.394258"
                                 z3="-1.904084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.604856"
                                 y3="-0.820082"
                                 z3="0.789739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.190498"
                                 y3="-1.345873"
                                 z3="-3.299178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.081272"
                                 y3="-1.361365"
                                 z3="-1.635678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.606211"
                                 y3="3.525944"
                                 z3="-1.41931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.738441"
                                 y3="4.319883"
                                 z3="1.241049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.214224"
                                 y3="5.158179"
                                 z3="-0.104714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.686333"
                                 y3="-2.074787"
                                 z3="2.690906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="0.936381"
                                 y3="-1.739499"
                                 z3="2.372657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="1.796391"
                                 y3="-0.872386"
                                 z3="3.706476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 21 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">246.19869999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H21NO/c1-19(2)14-13-16(15-9-5-4-6-10-15)17-11-7-8-12-18(17)20-3/h4-13H,14H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,20,19,17,18,15,16,10,11,9,12,6,5,7,3,4,8,2,1/E:(1,2)(5,6)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3/rA:41ONC3C3CC3C3C3C3C3C3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2;s3s5;s3;s1s4;s4;s7;s7;s8;s2;s2;s9;s12s15;s10;s11;s17s18;s1;s5;s5;s6;s9;s10;s11;s13;s13;s13;s14;s14;s14;s12;s15;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3739593 0.2495271 0.1964328</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= 13203 NPrTT= 66913 LenC2= 11878 LenP2D= 37856.</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= 242 RedAO= T EigKep= 6.63D-04 NBF= 242</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242</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= 41 MxSgA2= 41.</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">-827.019729085179</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-827.126198660272</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.106469575094</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-827.282887127077</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.156688466805</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-827.288994357977</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006107230899</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-827.306373305880</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.017378947903</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-827.307936977085</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001563671205</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-827.307989641419</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000052664334</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-827.308002230938</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012589519</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-827.308019498191</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017267253</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-827.308019580923</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000082732</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-827.308019850207</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000269284</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-827.308019974666</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000124459</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-827.308019991600</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000016934</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-827.308019992774</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001174</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-827.308019992917</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000143</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-827.308019992953</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000036</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">-827.308019993</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.229442820465e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.895120232195e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.759008114741e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=439655354.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      198116 IEndB=      198116 NGot=  4160749568 MDV=  3728268547</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  3728268547 LenY=  3728209542</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  29403 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    41.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     42 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=11111111111111111111111111111111111111111</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= 4160748912 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=439469235.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 0 Test12= 1.22D-14 1.00D-09 XBig12= 3.57D+02 1.17D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 123 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 1 Test12= 1.22D-14 1.00D-09 XBig12= 7.72D+01 2.30D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 2 Test12= 1.22D-14 1.00D-09 XBig12= 3.54D-01 5.20D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 3 Test12= 1.22D-14 1.00D-09 XBig12= 8.66D-05 6.98D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">74 vectors produced by pass 4 Test12= 1.22D-14 1.00D-09 XBig12= 2.08D-08 1.97D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">5 vectors produced by pass 5 Test12= 1.22D-14 1.00D-09 XBig12= 1.82D-12 9.01D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.22D-14 1.00D-09 XBig12= 9.94D-16 2.41D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.13D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 574 with 126 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 203.56 Bohr**3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">End of Minotr F.D. properties file 721 does not exist.</array>
                  </list>
               </module>
               <module cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">229.792 -5.224 203.164 6.541 6.050 177.724</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">390.349 -4.282 360.102 38.927 19.930 336.607</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">PT2788.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-17T10:33:47.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="72">-18.77327 -13.98764 -9.95672 -9.94027 -9.91884 -9.91710 -9.91568 -9.91179 -9.90841 -9.90814 -9.90677 -9.90659 -9.90589 -9.90560 -9.90105 -9.90038 -9.90019 -9.90013 -9.89881 -9.89288 -0.94714 -0.83336 -0.78264 -0.76896 -0.72898 -0.67783 -0.67680 -0.66795 -0.66585 -0.63372 -0.62686 -0.61187 -0.55965 -0.54537 -0.53530 -0.53415 -0.51976 -0.48735 -0.46769 -0.44563 -0.43332 -0.42361 -0.41626 -0.41486 -0.41210 -0.40119 -0.39715 -0.38766 -0.38388 -0.38221 -0.37523 -0.36708 -0.36408 -0.34420 -0.33613 -0.32688 -0.32511 -0.32339 -0.32167 -0.31796 -0.31611 -0.30765 -0.29328 -0.28547 -0.28312 -0.24078 -0.22435 -0.22012 -0.21723 -0.21197 -0.20082 -0.15830</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="170">-0.05179 -0.04043 -0.03214 -0.02919 -0.00526 0.04843 0.07505 0.08941 0.09010 0.09746 0.10118 0.10819 0.11197 0.12049 0.12557 0.13168 0.13257 0.13759 0.14101 0.14521 0.14773 0.14969 0.15236 0.16061 0.16775 0.17064 0.17436 0.18046 0.18201 0.19162 0.19477 0.19976 0.20765 0.21444 0.22090 0.22708 0.22872 0.23450 0.24043 0.24656 0.25128 0.25569 0.25942 0.26352 0.26610 0.28046 0.28352 0.28724 0.29861 0.30761 0.31405 0.31986 0.32877 0.33497 0.33718 0.34230 0.34448 0.35605 0.35825 0.36614 0.36750 0.37464 0.37714 0.38268 0.38536 0.39011 0.39535 0.39814 0.40640 0.40854 0.41286 0.41990 0.43068 0.43413 0.43816 0.44250 0.45269 0.46174 0.47236 0.47903 0.49056 0.49363 0.51921 0.52172 0.52805 0.54343 0.56038 0.56479 0.58079 0.59090 0.59318 0.61529 0.61940 0.62451 0.63095 0.64299 0.65673 0.66113 0.67682 0.68383 0.70915 0.71553 0.74454 0.76173 0.77725 0.82203 0.84429 0.85473 0.86656 0.88791 0.90041 0.90978 0.92369 0.92767 0.93838 0.94587 0.95254 0.96896 0.98563 1.00946 1.01637 1.02168 1.02724 1.03416 1.05369 1.07041 1.09185 1.10175 1.11469 1.12100 1.13336 1.13959 1.15473 1.16395 1.17492 1.18995 1.20587 1.21007 1.22134 1.24716 1.26592 1.29496 1.30001 1.36620 1.42177 1.44206 1.48312 1.51708 1.53541 1.77495 22.29310 22.42671 22.51551 22.52905 22.53834 22.56377 22.56758 22.58748 22.60220 22.60626 22.63805 22.66164 22.66857 22.69409 22.70332 22.75310 22.78181 22.80348 31.52137 41.57935</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="41">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="41">O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="41">-0.317137 -0.073279 0.183836 0.182344 -0.448325 -0.319890 0.290309 0.156092 -0.367946 -0.424078 -0.405021 -0.342995 -0.613942 -0.627348 -0.243839 -0.216730 -0.239654 -0.240341 -0.243175 -0.526678 0.215880 0.233660 0.256141 0.241670 0.250329 0.291602 0.222878 0.187192 0.225109 0.240931 0.181121 0.223227 0.247465 0.227199 0.228172 0.223941 0.224763 0.226488 0.217347 0.240757 0.231926</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 C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="20">-0.317137 -0.073279 0.183836 0.182344 0.001214 -0.063750 0.290309 0.156092 -0.126276 -0.173748 -0.113419 -0.095530 0.021237 0.017931 -0.016640 0.011442 -0.015713 -0.015578 -0.016687 0.163352</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">-2.74368860e-01 -4.02682516e-01 6.62910332e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.29792019e+02 -5.22411391e+00 2.03164373e+02 6.54116546e+00 6.04951118e+00 1.77723946e+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">-13.4102 -3.6530 -0.0003 0.0003 0.0006 9.0977 29.5670 42.6557 46.4506</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="117">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="117">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="117">29.4548 42.3197 46.4077 53.3960 54.4777 61.5926 76.8086 116.9720 123.8099 144.1613 171.3797 206.3827 220.6589 239.8737 250.5278 251.5244 261.1828 301.1166 327.6002 338.5134 405.3794 408.7818 417.7448 450.9481 470.0821 472.2379 507.5848 566.5432 593.6336 612.1626 624.5794 659.4694 701.5589 707.8398 746.2492 762.8029 774.6793 782.0675 800.4260 860.1556 866.2355 884.6550 893.8421 932.4333 946.9330 960.8385 973.7380 981.2196 983.1580 988.8169 1001.8140 1021.0630 1027.5523 1033.9824 1036.4316 1079.6948 1085.0688 1088.7830 1096.4028 1111.1177 1136.8815 1150.0873 1158.1889 1165.8621 1167.0283 1171.0103 1187.9242 1192.7598 1230.4960 1254.9519 1261.9915 1280.8238 1318.0667 1332.3572 1356.1114 1360.8887 1369.9393 1415.1003 1418.1129 1430.4884 1437.5561 1438.0665 1457.3684 1458.4303 1459.0907 1468.8807 1472.4340 1473.7868 1476.0779 1481.1954 1486.5714 1574.5530 1579.3479 1602.3176 1607.3354 1652.7214 2837.7833 2854.8093 2897.1712 2957.2351 2973.1017 3016.2103 3019.6126 3047.9579 3074.6263 3079.2752 3094.1745 3114.3374 3120.0970 3126.1635 3129.8620 3135.8657 3143.7751 3150.1806 3153.1551 3163.6028 3165.5877</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="117">4.5514 3.3378 3.3492 3.1633 4.3874 3.2712 3.5882 3.5566 3.7823 3.2859 1.1807 2.7855 3.0100 1.6897 2.3681 2.3825 1.3235 2.7783 2.6200 3.4504 2.9381 2.6818 3.6447 3.4277 4.1773 3.3187 4.5466 3.6287 3.7992 6.2980 5.5333 5.0621 5.0911 1.7807 2.1163 4.0784 1.6775 2.3591 3.4664 1.2444 1.4529 1.7314 2.5357 1.4552 1.4789 5.6685 2.0559 1.4719 1.3300 4.4306 1.3358 2.3133 2.3491 1.9097 1.6134 1.7108 1.6615 1.8485 2.0145 1.2389 1.5124 1.3679 1.9982 1.8065 1.1380 1.0544 2.6738 1.1472 1.9234 1.5512 2.3424 1.7937 1.3905 1.6191 3.3137 2.1612 6.2032 1.1417 1.6054 2.2455 1.4884 1.1842 1.0468 1.0600 1.0717 2.3283 1.1073 1.0530 1.0632 2.2447 1.0529 6.5865 5.8887 6.7486 5.9217 8.6544 1.0575 1.0572 1.0648 1.0315 1.0917 1.0719 1.0710 1.1036 1.1013 1.1008 1.0893 1.1009 1.0844 1.0851 1.0881 1.0897 1.0929 1.0945 1.0958 1.1011 1.1009</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="117">0.0023 0.0035 0.0042 0.0053 0.0077 0.0073 0.0125 0.0287 0.0342 0.0402 0.0204 0.0699 0.0863 0.0573 0.0876 0.0888 0.0532 0.1484 0.1657 0.2330 0.2845 0.2640 0.3747 0.4107 0.5439 0.4360 0.6902 0.6862 0.7888 1.3906 1.2718 1.2971 1.4764 0.5257 0.6944 1.3982 0.5931 0.8501 1.3085 0.5424 0.6423 0.7984 1.1936 0.7455 0.7813 3.0833 1.1485 0.8350 0.7574 2.5524 0.7899 1.4210 1.4614 1.2029 1.0211 1.1750 1.1526 1.2910 1.4268 0.9012 1.1517 1.0660 1.5792 1.4467 0.9132 0.8519 2.2231 0.9616 1.7159 1.4393 2.1980 1.7337 1.4233 1.6935 3.5905 2.3583 6.8591 1.3470 1.9021 2.7072 1.8123 1.4429 1.3099 1.3284 1.3443 2.9598 1.4144 1.3476 1.3648 2.9015 1.3710 9.6210 8.6542 10.2085 9.0138 13.9279 5.0174 5.0763 5.2659 5.3150 5.6855 5.7457 5.7535 6.0407 6.1339 6.1498 6.1446 6.2909 6.2197 6.2480 6.2803 6.3136 6.3643 6.3993 6.4189 6.4929 6.4998</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="117">0.3605 0.3628 0.6164 3.7898 0.5633 0.4932 4.2047 3.3050 1.7944 1.2538 0.2884 3.1442 2.3073 1.7263 0.1385 0.7013 2.0965 4.1594 6.3272 0.7739 1.0019 1.4255 5.5886 3.3243 0.9384 3.1857 8.0482 11.9531 13.0463 0.5959 9.9232 3.0356 0.7880 54.7072 13.4172 9.9156 61.5291 32.9954 18.9722 0.6062 3.4023 8.0274 5.1971 6.7924 3.1626 47.8820 26.5216 0.6631 0.4659 0.3022 0.4389 38.6148 7.9177 28.1410 2.6432 3.0437 12.6565 20.0554 26.4027 0.8832 2.0805 0.4056 3.5697 11.2402 2.3174 0.0510 46.9844 2.9443 18.0909 3.4131 3.9963 6.4436 1.9764 8.5131 8.4413 9.5791 2.1914 3.5577 18.5537 5.7720 2.9351 5.0534 13.9229 6.8280 20.4999 43.7689 28.2216 8.4828 13.9999 15.4852 12.5119 5.4906 1.8278 2.4271 3.9032 1.3374 76.8196 149.3416 87.4414 65.9624 30.5899 44.6815 49.5468 44.3541 18.1678 62.7236 17.0666 26.7990 0.5526 0.4665 11.0639 9.8527 25.8010 21.9343 11.9487 32.8759 23.7708</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="41">8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="14391">0.11 0.17 -0.04 -0.01 0.01 -0.10 0.00 -0.01 0.03 0.00 -0.03 0.02 -0.02 -0.03 -0.03 -0.01 -0.02 -0.01 0.01 -0.01 0.05 0.04 0.06 -0.03 -0.06 -0.18 0.04 0.00 -0.01 0.07 0.00 -0.01 0.06 0.02 0.04 -0.06 -0.02 -0.04 -0.13 0.02 0.09 -0.08 -0.08 -0.21 0.01 -0.03 -0.09 -0.04 -0.02 -0.01 0.09 -0.01 -0.02 0.08 -0.02 -0.02 0.09 0.05 0.26 0.04 -0.04 -0.09 -0.05 -0.01 -0.03 0.02 -0.01 -0.02 -0.03 -0.10 -0.26 0.07 0.00 -0.01 0.06 0.01 -0.01 0.04 0.00 -0.01 -0.18 -0.02 -0.04 -0.09 -0.03 -0.09 -0.15 0.02 0.12 -0.06 0.01 0.09 -0.03 0.03 0.11 -0.14 0.06 0.12 -0.10 -0.13 -0.32 0.02 -0.05 -0.12 -0.07 -0.02 -0.02 0.10 -0.01 -0.02 0.08 -0.03 -0.02 0.11 0.00 0.21 0.09 0.02 0.29 0.08 0.08 0.34 0.01 0.05 0.00 -0.01 -0.04 0.02 0.04 0.00 -0.04 0.03 0.00 -0.03 0.01 -0.03 0.05 0.00 -0.02 -0.02 0.03 0.00 -0.03 0.02 0.02 0.02 -0.02 -0.02 -0.03 0.01 0.10 -0.02 -0.11 -0.09 -0.05 0.14 0.02 0.07 -0.05 -0.08 0.18 -0.01 0.06 -0.12 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               </property>
               <property>
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                        <list>
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                     <scalar dataType="xsd:double" dictRef="x:dipole">1.2499</scalar>
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            </propertyList>
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                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.1739452 0.4577442 0.045159</array>
                  <array dataType="xsd:double"
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