<?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-KIMIK2020</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000072381</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">7-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="1.6782"
                        y3="-2.3823"
                        z3="-0.7350"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.7948"
                        y3="1.5556"
                        z3="-2.2551"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.4892"
                        y3="0.2339"
                        z3="-0.2236"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-3.8588"
                        y3="1.1707"
                        z3="-1.3229"/>
                  <atom elementType="N"
                        id="a5"
                        x3="3.7019"
                        y3="-1.2848"
                        z3="-0.5163"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.2645"
                        y3="-0.4409"
                        z3="0.8021"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.7381"
                        y3="-0.3555"
                        z3="0.5160"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-4.1056"
                        y3="-0.0053"
                        z3="0.7057"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.8477"
                        y3="0.3424"
                        z3="-0.2088"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.8349"
                        y3="0.7746"
                        z3="0.7431"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.6675"
                        y3="0.6501"
                        z3="-0.3302"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.4726"
                        y3="0.7064"
                        z3="1.0127"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.6590"
                        y3="-0.1515"
                        z3="0.7400"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.8280"
                        y3="-0.6116"
                        z3="1.8743"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.6423"
                        y3="1.9101"
                        z3="1.2701"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.3967"
                        y3="-0.2369"
                        z3="-0.0193"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.3802"
                        y3="-1.3172"
                        z3="-0.2336"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.4796"
                        y3="1.0759"
                        z3="-1.3531"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-6.1348"
                        y3="0.8811"
                        z3="-0.5449"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-5.2030"
                        y3="-2.0559"
                        z3="1.6105"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.6889"
                        y3="3.0904"
                        z3="0.3022"/>
                  <atom elementType="C"
                        id="a22"
                        x3="5.8561"
                        y3="-0.2184"
                        z3="-0.3361"/>
                  <atom elementType="C"
                        id="a23"
                        x3="2.4136"
                        y3="-3.3310"
                        z3="-1.4981"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.0399"
                        y3="-1.4920"
                        z3="0.8836"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.0677"
                        y3="0.0122"
                        z3="1.7829"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.0012"
                        y3="0.6523"
                        z3="-1.0096"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.9913"
                        y3="1.4812"
                        z3="1.6038"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.2499"
                        y3="-0.6952"
                        z3="1.5869"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.7353"
                        y3="-0.0402"
                        z3="2.1020"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.2202"
                        y3="-0.5478"
                        z3="2.7858"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.2123"
                        y3="2.2526"
                        z3="2.2206"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.6610"
                        y3="1.5978"
                        z3="1.5241"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.3157"
                        y3="1.6598"
                        z3="-2.0878"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-6.3618"
                        y3="1.9511"
                        z3="-0.4916"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-6.4373"
                        y3="0.5138"
                        z3="-1.5319"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-6.7605"
                        y3="0.3698"
                        z3="0.1910"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.8559"
                        y3="-2.1476"
                        z3="0.7359"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.3162"
                        y3="-2.6754"
                        z3="1.4393"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-5.7380"
                        y3="-2.4698"
                        z3="2.4715"/>
                  <atom elementType="H"
                        id="a40"
                        x3="5.1365"
                        y3="2.8117"
                        z3="-0.6566"/>
                  <atom elementType="H"
                        id="a41"
                        x3="5.2829"
                        y3="3.9043"
                        z3="0.7300"/>
                  <atom elementType="H"
                        id="a42"
                        x3="3.6831"
                        y3="3.4754"
                        z3="0.1018"/>
                  <atom elementType="H"
                        id="a43"
                        x3="6.1170"
                        y3="-1.0567"
                        z3="-0.9921"/>
                  <atom elementType="H"
                        id="a44"
                        x3="6.1397"
                        y3="0.6983"
                        z3="-0.8602"/>
                  <atom elementType="H"
                        id="a45"
                        x3="6.4532"
                        y3="-0.3241"
                        z3="0.5750"/>
                  <atom elementType="H"
                        id="a46"
                        x3="1.7188"
                        y3="-4.1106"
                        z3="-1.8245"/>
                  <atom elementType="H"
                        id="a47"
                        x3="3.1914"
                        y3="-3.8065"
                        z3="-0.8911"/>
                  <atom elementType="H"
                        id="a48"
                        x3="2.8438"
                        y3="-2.8680"
                        z3="-2.3925"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a26" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a33" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a21 a40" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a23 a47" order="S"/>
                  <bond atomRefs2="a23 a48" order="S"/>
                  <bond atomRefs2="a23 a46" order="S"/>
               </bondArray>
               <formula concise="C 18 H 25 N 3 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">290.21149999999983</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/C18H25N3O2/c1-6-13-8-15(18(23-5)21-12(13)4)10-19-16-9-14(7-2)11(3)20-17(16)22/h8-9,19-20H,6-7,10H2,1-5H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,20,19,22,23,15,14,12,13,6,11,16,10,8,7,9,18,17,3,4,5,2,1/CRV:8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,22.1/rA:48OO1NNN2CC3C3C3C3C3C3C3CCC3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;;s3;;s4s8;s7s10;s8s9;s8;s10;s5s10;s1s5s7;s2s4s9;s11;s14;s15;s16;s1;s6;s6;s3;s12;s13;s14;s14;s15;s15;s4;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/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-7949.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=000072381.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000072381</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">16 16 14 14 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 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="48">15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">0 0 2 2 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 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="48">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="49">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">1 1 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 12 13 14 14 14 15 15 15 16 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">17 23 18 6 9 26 11 18 33 16 17 7 24 25 12 17 11 13 14 13 18 12 15 16 19 27 28 20 29 30 21 31 32 22 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="49">1.3706 1.4224 1.2299 1.4407 1.3629 1.0154 1.3822 1.3828 1.0164 1.352 1.352 1.5035 1.0973 1.0982 1.3834 1.3781 1.3485 1.4544 1.5017 1.3425 1.4989 1.3904 1.4896 1.3856 1.5008 1.0869 1.0864 1.5153 1.0961 1.0974 1.5271 1.098 1.0954 1.4935 1.0951 1.0957 1.0929 1.0953 1.0952 1.0949 1.0942 1.0947 1.0955 1.096 1.0934 1.0944 1.0941 1.0952 1.0952</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="86">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="86">17 6 6 9 11 11 18 16 3 3 3 7 7 24 6 6 12 11 11 13 3 3 13 12 12 15 4 4 8 7 7 10 8 8 9 8 8 8 20 20 29 10 10 10 21 21 31 5 5 10 1 1 5 2 2 4 11 11 11 34 34 35 14 14 14 37 37 38 15 15 15 40 40 41 16 16 16 43 43 44 1 1 1 46 46 47</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="86">1 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="86">23 9 26 26 18 33 33 17 7 24 25 24 25 25 12 17 17 13 14 14 13 18 18 15 16 16 8 19 19 10 27 27 9 28 28 20 29 30 29 30 30 21 31 32 31 32 32 10 22 22 5 7 7 4 9 9 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="86">116.728 123.4378 119.5184 117.0428 124.9897 117.3051 117.7052 116.3664 110.528 110.8805 110.4175 109.9023 108.7928 106.2105 119.7119 121.3679 118.9202 118.7797 126.4119 114.8059 125.5029 116.7999 117.6972 119.9904 117.9131 122.0965 119.4056 114.2867 126.3059 119.2248 120.4863 120.2885 123.1909 116.3118 120.4969 111.6166 110.4485 110.8823 109.1579 109.6983 104.8084 112.4244 109.3756 111.6409 108.6338 109.8132 104.62 124.0352 115.7091 120.2553 116.2845 120.1749 123.5403 122.9991 121.0656 115.9352 110.2478 110.3149 113.0409 108.3092 107.7978 106.9568 111.4896 111.4668 110.1404 108.0888 107.7585 107.7421 111.7768 110.0916 111.0734 108.05 107.746 107.9632 110.4939 111.4398 110.814 107.016 107.1298 109.7859 107.8771 111.064 111.0548 107.8768 107.8821 110.9284</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="86">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="107">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="107">23 23 17 17 17 9 9 9 26 26 26 6 6 26 26 18 18 33 33 11 11 33 33 17 17 16 16 3 3 24 24 25 25 6 6 17 17 6 6 12 12 13 13 14 14 11 11 14 14 11 11 11 13 13 13 3 3 18 18 3 3 13 13 15 15 16 16 12 12 12 16 16 16 12 12 15 15 4 4 4 8 8 8 8 8 8 29 29 29 30 30 30 10 10 10 31 31 31 32 32 32 5 5 5 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="107">1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="107">17 17 23 23 23 6 6 6 6 6 6 9 9 9 9 11 11 11 11 18 18 18 18 16 16 17 17 7 7 7 7 7 7 12 12 12 12 17 17 17 17 11 11 11 11 13 13 13 13 14 14 14 14 14 14 13 13 13 13 18 18 18 18 12 12 12 12 15 15 15 15 15 15 16 16 16 16 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="107">5 7 46 47 48 7 24 25 7 24 25 13 18 13 18 8 19 8 19 2 9 2 9 10 22 1 7 12 17 12 17 12 17 10 27 10 27 1 5 1 5 4 19 4 19 9 28 9 28 20 29 30 20 29 30 8 28 8 28 2 4 2 4 7 27 7 27 21 31 32 21 31 32 5 22 5 22 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="107">-0.1774 -179.9964 -179.9316 62.0426 -61.9046 -178.5151 59.3516 -58.0885 1.8573 -120.276 122.2839 0.0027 -179.9528 179.6389 -0.3166 0.112 -179.4345 -179.9014 0.5521 -179.8769 0.2062 0.1366 -179.7803 0.0054 179.7814 -179.8169 -0.0045 90.0033 -90.0598 -147.2908 32.646 -31.3898 148.547 179.9359 -0.2938 -0.0025 179.7678 -0.1287 -179.9341 179.8087 0.0033 -0.4088 179.0782 178.9869 -1.5261 0.4042 -179.3792 -179.0601 1.1566 90.5914 -31.0426 -146.7771 -89.9921 148.374 32.6394 179.9633 -0.2621 -0.0815 179.6931 -0.1696 179.7491 179.8713 -0.21 -179.9662 0.263 0.0032 -179.7676 -90.002 30.764 146.0654 90.0299 -149.2041 -33.9026 -0.0048 -179.7712 179.9639 0.1975 -65.5379 54.04 173.7368 114.9524 -125.4698 -5.773 -59.7495 61.1398 -179.3225 62.628 -176.4827 -56.945 176.9441 -62.1666 57.3711 -60.4042 179.5026 59.9729 178.4042 58.311 -61.2187 64.5371 -55.5561 -175.0858 3.4755 122.3186 -115.1104 -176.7394 -57.8962 64.6747</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="107">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">252</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">288</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">48</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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= 17766 NPrTT= 89811 LenC2= 14516 LenP2D= 44339.</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= 280 RedAO= T EigKep= 8.67D-04 NBF= 280</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280</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 34 out of a maximum of 252</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="138">0.00049 0.00120 0.00149 0.00356 0.00392 0.00431 0.00609 0.00874 0.00992 0.01368 0.01447 0.01547 0.01673 0.01703 0.01739 0.01861 0.01923 0.01978 0.02068 0.02148 0.02158 0.02216 0.02267 0.02303 0.02341 0.02494 0.02541 0.03242 0.03677 0.04217 0.04339 0.05437 0.05525 0.05542 0.05580 0.05602 0.05656 0.05764 0.06906 0.07081 0.07135 0.07203 0.07408 0.09418 0.09600 0.10020 0.10150 0.10782 0.12729 0.12883 0.13050 0.13494 0.14863 0.15737 0.15762 0.15916 0.15962 0.15968 0.16000 0.16001 0.16001 0.16008 0.16021 0.16030 0.16057 0.16086 0.16156 0.16220 0.16340 0.16434 0.20432 0.20986 0.21842 0.22124 0.22513 0.22820 0.23306 0.23555 0.24048 0.24370 0.24778 0.24949 0.25032 0.25116 0.25215 0.25741 0.26135 0.29017 0.29743 0.30726 0.31234 0.32196 0.32270 0.32725 0.32962 0.33308 0.33829 0.33894 0.33963 0.34002 0.34073 0.34153 0.34170 0.34190 0.34197 0.34206 0.34233 0.34261 0.34275 0.34291 0.34301 0.34331 0.34359 0.34372 0.34478 0.34656 0.34873 0.35228 0.35294 0.36062 0.38381 0.39555 0.42416 0.44542 0.44764 0.45252 0.45660 0.46549 0.47047 0.47680 0.48679 0.51427 0.52483 0.53212 0.53581 0.56359 0.59378 0.85234</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.74315651D-08.</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">0.00164719 0.00000127 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000089 0.00000015 0.00000015</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="242">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000029 0.000005 0.007697 0.001647</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-7.725257e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="49">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">1 1 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 12 13 14 14 14 15 15 15 16 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">17 23 18 6 9 26 11 18 33 16 17 7 24 25 12 17 11 13 14 13 18 12 15 16 19 27 28 20 29 30 21 31 32 22 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="49">1.3974 1.4757 1.2843 1.4593 1.3814 1.0257 1.4052 1.3979 1.0251 1.3728 1.348 1.5192 1.1105 1.1116 1.4082 1.4242 1.3949 1.442 1.5232 1.3998 1.473 1.4214 1.5207 1.4226 1.5121 1.0966 1.0959 1.5522 1.1064 1.1069 1.5537 1.1069 1.1058 1.5164 1.1081 1.1083 1.1 1.1054 1.105 1.1059 1.1053 1.1054 1.1048 1.1008 1.1054 1.1071 1.1003 1.1033 1.1035</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="86">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="86">17 6 6 9 11 11 18 16 3 3 3 7 7 24 6 6 12 11 11 13 3 3 13 12 12 15 4 4 8 7 7 10 8 8 9 8 8 8 20 20 29 10 10 10 21 21 31 5 5 10 1 1 5 2 2 4 11 11 11 34 34 35 14 14 14 37 37 38 15 15 15 40 40 41 16 16 16 43 43 44 1 1 1 46 46 47</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="86">1 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="86">23 9 26 26 18 33 33 17 7 24 25 24 25 25 12 17 17 13 14 14 13 18 18 15 16 16 8 19 19 10 27 27 9 28 28 20 29 30 29 30 30 21 31 32 31 32 32 10 22 22 5 7 7 4 9 9 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="86">116.5536 124.248 120.5389 114.3363 126.7416 118.9509 114.3075 119.2759 112.1608 112.0304 108.7836 108.9159 108.9695 105.7427 123.8763 120.4408 115.6655 118.8729 122.4952 118.5811 126.9948 113.2652 119.7378 120.2508 117.4633 122.2551 117.9469 115.047 126.9986 121.831 118.9879 119.179 122.0918 117.9543 119.9538 112.9136 110.9409 108.7799 109.1881 108.8176 105.9414 112.5417 109.3787 110.3917 108.6778 109.111 106.5472 121.5097 115.8632 122.6243 119.1531 116.5996 124.2459 122.1761 123.2257 114.5982 111.4953 111.5515 111.2293 107.4418 107.5639 107.3391 110.9903 110.7524 111.0831 107.519 108.1621 108.2005 111.216 110.8674 110.7873 108.0902 107.6334 108.1127 109.1459 111.9178 111.4261 108.8662 108.2943 107.0869 104.3508 110.6926 110.7412 111.1831 111.1409 108.707</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="86">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="106">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="106">23 23 17 17 17 9 9 9 26 26 26 6 6 26 26 18 18 33 33 11 11 33 33 17 17 16 16 3 3 24 24 25 25 6 6 17 17 6 6 12 12 13 13 14 14 11 11 14 14 11 11 11 13 13 13 3 3 18 18 3 3 13 13 15 15 16 16 12 12 12 16 16 16 12 12 15 15 4 4 4 8 8 8 8 8 8 29 29 29 30 30 30 10 10 10 31 31 31 32 32 32 5 5 5 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="106">1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="106">17 17 23 23 23 6 6 6 6 6 6 9 9 9 9 11 11 11 11 18 18 18 18 16 16 17 17 7 7 7 7 7 7 12 12 12 12 17 17 17 17 11 11 11 11 13 13 13 13 14 14 14 14 14 14 13 13 13 13 18 18 18 18 12 12 12 12 15 15 15 15 15 15 16 16 16 16 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="106">5 7 46 47 48 7 24 25 7 24 25 13 18 13 18 8 19 8 19 2 9 2 9 10 22 1 7 12 17 12 17 12 17 10 27 10 27 1 5 1 5 4 19 4 19 9 28 9 28 20 29 30 20 29 30 8 28 8 28 2 4 2 4 7 27 7 27 21 31 32 21 31 32 5 22 5 22 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 43 44 45 43 44</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="106">-1.7552 178.6673 -179.631 60.6765 -59.9636 -163.079 74.0726 -42.4643 28.2594 -94.5889 148.8742 3.334 -177.2168 172.6235 -7.9273 -0.0795 -179.1527 -180.0084 0.9183 179.7051 -0.2108 -0.3632 179.7209 0.3291 179.7354 -179.1018 0.4412 26.2652 -155.3179 150.8561 -30.7271 -94.2418 84.175 179.4013 -0.0615 0.9157 -178.5472 -0.0339 -179.5876 178.5079 -1.0458 -0.2826 178.6661 -177.6529 1.2959 0.9924 -178.8941 178.4667 -1.4198 86.1683 -36.7758 -152.9269 -91.2092 145.8466 29.6955 178.1126 -2.0032 -1.3047 178.5796 1.4744 -178.6107 -179.0322 0.8827 177.7878 -2.7504 -0.2405 179.2213 -87.7259 33.1749 150.1014 90.2053 -148.8938 -31.9674 -0.42 -179.7857 -178.406 2.2283 -55.9863 64.1391 -176.0473 125.0388 -114.8358 4.9777 -61.4007 57.9507 178.2195 62.5133 -178.1353 -57.8664 177.7159 -62.9327 57.3362 -59.2632 -179.5584 60.4026 179.4353 59.14 -60.8989 63.6305 -56.6648 -176.7037 6.4512 127.0252 -113.0991 -174.1498 -53.5758</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="106">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.6782"
                                 y3="-2.3823"
                                 z3="-0.7350">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.7948"
                                 y3="1.5556"
                                 z3="-2.2551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.4892"
                                 y3="0.2339"
                                 z3="-0.2236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-3.8588"
                                 y3="1.1707"
                                 z3="-1.3229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="3.7019"
                                 y3="-1.2848"
                                 z3="-0.5163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.2645"
                                 y3="-0.4409"
                                 z3="0.8021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.7381"
                                 y3="-0.3555"
                                 z3="0.5160">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.1056"
                                 y3="-0.0053"
                                 z3="0.7057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.8477"
                                 y3="0.3424"
                                 z3="-0.2088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.8349"
                                 y3="0.7746"
                                 z3="0.7431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.6675"
                                 y3="0.6501"
                                 z3="-0.3302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.4726"
                                 y3="0.7064"
                                 z3="1.0127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.6590"
                                 y3="-0.1515"
                                 z3="0.7400">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.8280"
                                 y3="-0.6116"
                                 z3="1.8743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.6423"
                                 y3="1.9101"
                                 z3="1.2701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.3967"
                                 y3="-0.2369"
                                 z3="-0.0193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.3802"
                                 y3="-1.3172"
                                 z3="-0.2336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.4796"
                                 y3="1.0759"
                                 z3="-1.3531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-6.1348"
                                 y3="0.8811"
                                 z3="-0.5449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.2030"
                                 y3="-2.0559"
                                 z3="1.6105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.6889"
                                 y3="3.0904"
                                 z3="0.3022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="5.8561"
                                 y3="-0.2184"
                                 z3="-0.3361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="2.4136"
                                 y3="-3.3310"
                                 z3="-1.4981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.0399"
                                 y3="-1.4920"
                                 z3="0.8836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.0677"
                                 y3="0.0122"
                                 z3="1.7829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.0012"
                                 y3="0.6523"
                                 z3="-1.0096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.9913"
                                 y3="1.4812"
                                 z3="1.6038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.2499"
                                 y3="-0.6952"
                                 z3="1.5869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.7353"
                                 y3="-0.0402"
                                 z3="2.1020">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.2202"
                                 y3="-0.5478"
                                 z3="2.7858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.2123"
                                 y3="2.2526"
                                 z3="2.2206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.6610"
                                 y3="1.5978"
                                 z3="1.5241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.3157"
                                 y3="1.6598"
                                 z3="-2.0878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-6.3618"
                                 y3="1.9511"
                                 z3="-0.4916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-6.4373"
                                 y3="0.5138"
                                 z3="-1.5319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-6.7605"
                                 y3="0.3698"
                                 z3="0.1910">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.8559"
                                 y3="-2.1476"
                                 z3="0.7359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.3162"
                                 y3="-2.6754"
                                 z3="1.4393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-5.7380"
                                 y3="-2.4698"
                                 z3="2.4715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.1365"
                                 y3="2.8117"
                                 z3="-0.6566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="5.2829"
                                 y3="3.9043"
                                 z3="0.7300">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.6831"
                                 y3="3.4754"
                                 z3="0.1018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="6.1170"
                                 y3="-1.0567"
                                 z3="-0.9921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="6.1397"
                                 y3="0.6983"
                                 z3="-0.8602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="6.4532"
                                 y3="-0.3241"
                                 z3="0.5750">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="1.7188"
                                 y3="-4.1106"
                                 z3="-1.8245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="3.1914"
                                 y3="-3.8065"
                                 z3="-0.8911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="2.8438"
                                 y3="-2.8680"
                                 z3="-2.3925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a26" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a33" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                           <bond atomRefs2="a22 a43" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                           <bond atomRefs2="a23 a47" order="S"/>
                           <bond atomRefs2="a23 a48" order="S"/>
                           <bond atomRefs2="a23 a46" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 25 N 3 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">290.21149999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H25N3O2/c1-6-13-8-15(18(23-5)21-12(13)4)10-19-16-9-14(7-2)11(3)20-17(16)22/h8-9,19-20H,6-7,10H2,1-5H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,20,19,22,23,15,14,12,13,6,11,16,10,8,7,9,18,17,3,4,5,2,1/CRV:8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,22.1/rA:48OO1NNN2CC3C3C3C3C3C3C3CCC3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;;s3;;s4s8;s7s10;s8s9;s8;s10;s5s10;s1s5s7;s2s4s9;s11;s14;s15;s16;s1;s6;s6;s3;s12;s13;s14;s14;s15;s15;s4;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1176">0.000000 5.466213 0.000000 3.435645 2.752903 0.000000 6.605135 2.297225 3.666096 0.000000 2.312509 6.426897 4.467375 7.990261 0.000000 2.851361 4.192040 1.440652 4.910650 3.777044 0.000000 2.382542 4.879824 2.419766 6.085732 2.405359 1.503544 0.000000 6.417016 4.067252 3.741546 2.357775 8.005464 4.392814 5.857257 0.000000 4.486964 2.379495 1.362906 2.443731 5.791407 2.469183 3.724293 2.460756 0.000000 4.099043 6.425939 4.463710 7.976106 2.417624 3.772092 2.392754 7.978796 5.777963 0.000000 7.044659 3.574573 4.200331 1.382199 8.592167 5.176583 6.539036 1.348469 2.839135 8.570781 0.000000 3.636701 5.441540 3.244064 6.764409 2.795335 2.497270 1.383413 6.623706 4.504392 1.390394 7.265506 0.000000 5.095429 3.554104 2.405221 2.728239 6.582075 2.938445 4.407525 1.454374 1.342522 6.559604 2.412874 5.209959 0.000000 7.230108 5.563183 4.892979 3.786559 8.884107 5.206948 6.710010 1.501695 3.759203 8.845733 2.545087 7.468483 2.490560 0.000000 5.588471 7.347718 5.601168 8.918468 3.779281 4.991128 3.759786 8.972907 6.838489 1.489625 9.530002 2.494543 7.605273 9.818890 0.000000 3.536271 6.822502 4.912780 8.475494 1.351980 4.217984 2.714547 8.536297 6.274076 1.385643 9.112801 2.378445 7.096952 9.424501 2.516442 0.000000 1.370636 5.456195 3.261820 6.804509 1.351984 2.513317 1.378064 6.683485 4.542029 2.728685 7.317764 2.378394 5.263107 7.543160 4.218255 2.297661 0.000000 5.443206 1.229905 2.438530 1.382784 6.669639 3.804688 4.830262 2.837521 1.498914 6.660161 2.452455 5.500711 2.433056 4.333445 7.635347 7.126427 5.531534 0.000000 8.469291 4.713315 5.691652 2.422670 10.072369 6.671816 8.039729 2.543100 4.333865 10.053119 1.500809 8.748941 3.846871 3.128643 10.977201 10.603710 8.799696 3.748549 0.000000 7.277281 6.292982 5.552208 4.563185 9.187770 5.758063 7.229672 2.495578 4.507742 9.510402 3.372760 8.179395 3.294912 1.515328 10.619556 9.905516 7.839088 5.099804 3.760315 0.000000 6.331709 7.136789 5.937068 8.910071 4.559220 5.682895 4.541713 9.332170 7.109132 2.507317 9.690058 3.331704 8.043209 10.331877 1.527125 3.355543 5.004410 7.627950 11.079308 11.227009 0.000000 4.721910 8.084919 6.362394 9.863197 2.410448 5.710604 4.207469 10.018295 7.725234 2.497193 10.559379 3.758003 8.583088 10.917439 2.929795 1.493504 3.646882 8.496670 12.043014 11.378460 3.566222 0.000000 1.422381 6.493269 4.770651 7.722629 2.609709 4.273433 3.656022 7.643100 5.771901 4.888663 8.207017 4.754808 6.391368 8.438542 6.332390 3.961438 2.378122 6.586744 9.577344 8.324774 7.046449 4.784279 0.000000 2.522770 4.713701 2.099165 5.151952 4.000465 1.097321 2.141972 4.332648 2.797589 4.491246 5.241811 3.341001 2.945717 4.968148 5.800574 4.698289 2.671250 4.189161 6.694776 5.244423 6.610444 6.154067 3.882535 0.000000 3.829773 4.707062 2.094118 5.138630 4.491763 1.098180 2.128491 4.310116 2.782923 3.981738 5.224388 2.618905 2.923924 4.936128 4.979152 4.695766 3.343835 4.177881 6.681665 5.664542 5.746588 6.168380 5.238816 1.755829 0.000000 3.479165 2.363096 1.015381 3.904865 4.208165 2.132590 2.523545 4.496753 2.036389 4.219310 4.715500 3.195671 3.281935 5.763013 5.323644 4.594877 3.186247 2.537695 6.155432 6.423239 5.446300 5.959839 4.683649 2.860721 2.865751 0.000000 4.527102 5.406588 3.323857 6.548714 3.882233 2.705370 2.149625 6.339437 4.395487 2.153822 6.983602 1.086906 5.003714 7.138336 2.706125 3.372280 3.370211 5.375544 8.426775 8.016799 3.400108 4.646346 5.740853 3.672108 2.426989 3.389246 0.000000 4.864925 4.475956 2.690948 3.812752 6.339953 2.646278 4.143231 2.167048 2.112562 6.316415 3.365991 4.959455 1.086376 2.595417 7.374983 6.853263 5.013874 3.439936 4.703375 3.251594 8.008006 8.344609 6.181658 2.452269 2.431070 3.689745 4.767052 0.000000 8.276109 6.087564 5.745008 4.088700 9.872450 6.152065 7.646340 2.146344 4.538680 9.700476 2.744505 8.313459 3.366163 1.096147 10.591993 10.353551 8.540907 4.876779 2.830985 2.141953 11.031948 11.846377 9.497087 6.002483 5.812003 6.560603 7.890704 3.583625 0.000000 7.110031 5.976414 4.856738 4.468251 8.614331 4.905000 6.378896 2.152732 3.922861 8.414630 3.368159 7.036368 2.603785 1.097417 9.321080 9.067316 7.298906 4.774577 4.098904 2.149789 9.938653 10.553984 8.372891 4.688794 4.439087 5.800454 6.640534 2.311097 1.738036 0.000000 6.053060 7.523493 5.670394 8.880853 4.501592 4.985199 3.978632 8.751028 6.802532 2.123657 9.376856 2.622272 7.428771 9.489499 1.098024 3.353918 4.703526 7.677075 10.797754 10.372235 2.146932 3.917223 6.945548 5.821581 4.731668 5.545154 2.430708 7.130998 10.209101 8.903300 0.000000 6.066912 8.359012 6.537556 9.945573 4.038649 5.813759 4.496753 9.931072 7.807660 2.149944 10.536341 3.349928 8.537989 10.724887 1.095352 2.710473 4.727619 8.649857 11.997305 11.462264 2.160063 2.607104 6.631166 6.515932 5.819460 6.274880 3.672417 8.236755 11.527908 10.189877 1.735686 0.000000 7.354963 2.528593 4.488935 1.016390 8.684595 5.808846 6.891277 3.258887 3.370046 8.673515 2.057283 7.523502 3.744585 4.595644 9.569948 9.153255 7.558814 2.062035 2.509191 5.317062 9.425579 10.491025 8.398768 6.086504 6.075451 4.559877 7.310134 4.828765 4.739165 5.351130 9.572905 10.610571 0.000000 9.136695 4.911603 6.124380 2.750471 10.571174 7.162623 8.481983 3.217370 4.800520 10.338343 2.142266 9.047586 4.432662 3.810178 11.144303 10.988891 9.336536 4.071810 1.095112 4.670941 11.137598 12.409996 10.291806 7.328883 7.090215 6.512483 8.624720 5.313265 3.329345 4.644599 10.920555 12.195720 2.611367 0.000000 8.653542 4.812606 6.096711 2.669056 10.347453 7.160526 8.472706 3.273094 4.779582 10.524340 2.143561 9.268139 4.458666 3.931739 11.513401 10.964810 9.098706 4.001414 1.095712 4.242821 11.566984 12.373105 9.649977 7.126331 7.318096 6.458743 9.044876 5.359376 3.742319 4.968406 11.424476 12.525297 2.474576 1.775882 0.000000 8.924303 5.661069 6.286459 3.369451 10.616016 7.097979 8.535683 2.730222 4.929117 10.617494 2.175056 9.275701 4.170786 2.744303 11.556852 11.175662 9.304765 4.605315 1.092921 3.213224 11.768721 12.641298 10.035591 7.008028 7.020423 6.870908 8.934496 4.840276 2.207047 3.745411 11.316649 12.553040 3.582468 1.767884 1.758857 0.000000 7.679928 6.257180 5.949256 4.386135 9.678015 6.354251 7.805691 2.766570 4.812299 10.121804 3.221178 8.808283 3.768899 2.170675 11.267764 10.456429 8.334437 5.114125 3.300191 1.095268 11.782086 11.918135 8.647301 5.854697 6.391399 6.720396 8.689073 3.979561 2.514341 3.071964 11.087594 12.136238 4.984154 4.308368 3.544572 2.729930 0.000000 6.383284 6.156899 5.086766 4.757252 8.369472 5.136324 6.548967 2.777041 4.232829 8.878492 3.783318 7.596471 3.099259 2.170354 10.065295 9.164520 7.034563 5.024226 4.460162 1.095219 10.753105 10.614357 7.372133 4.471686 5.153623 5.974104 7.555722 2.865759 3.065501 2.519714 9.880836 10.854121 5.588774 5.414550 4.847483 4.099524 1.773139 0.000000 8.080181 7.354823 6.490259 5.584094 9.972105 6.552354 8.011636 3.443333 5.497901 10.254458 4.327733 8.923581 4.225263 2.153522 11.330380 10.672491 8.634305 6.149530 4.525997 1.094924 12.014239 12.139793 9.107578 5.995487 6.351429 7.401111 8.723840 4.012302 2.457538 2.469126 11.016918 12.140022 6.313775 5.358493 5.041637 3.782792 1.769186 1.768961 0.000000 6.240482 7.223289 6.203309 9.168002 4.342703 6.036853 4.791166 9.757447 7.421389 2.793403 10.044773 3.783545 8.455818 10.835852 2.183870 3.201159 4.982362 7.842391 11.435991 11.650688 1.094220 3.130823 6.771637 6.905734 6.283398 5.584226 4.095354 8.478829 11.573212 10.520656 3.073275 2.550315 9.629086 11.531642 11.832132 12.174560 12.139463 11.128998 12.487354 0.000000 7.393337 8.032500 6.906398 9.760002 5.565931 6.638547 5.545926 10.170029 8.025829 3.448463 10.522562 4.266646 8.917589 11.132523 2.163079 4.300737 6.051302 8.520303 11.879772 12.093526 1.094661 4.296718 8.096103 7.581283 6.592067 6.443867 4.179662 8.867511 11.783132 10.693756 2.469045 2.468501 10.252361 11.870397 12.408657 12.562909 12.676687 11.659257 12.849989 1.771403 0.000000 6.247600 6.264822 5.293514 8.013842 4.800198 5.245441 4.316293 8.552416 6.364111 2.780041 8.826181 3.156329 7.333753 9.606464 2.176041 3.782203 4.977857 6.771500 10.175450 10.575170 1.095454 4.307882 7.106222 6.256757 5.281190 4.772753 3.015796 7.402696 10.250195 9.265643 2.502919 3.075778 8.489497 10.177211 10.670639 10.895939 11.091111 10.178902 11.389381 1.768627 1.771426 0.000000 4.639640 8.427091 6.774815 10.226794 2.472069 6.152245 4.684102 10.415830 8.124499 3.401846 10.938771 4.517676 8.990981 11.322870 4.011757 2.139590 3.821892 8.864527 12.412158 11.658230 4.573087 1.095971 4.375345 6.450981 6.740712 6.352429 5.495547 8.762816 12.291613 11.017677 4.990069 3.685861 10.836104 12.845926 12.663661 13.010174 12.146044 10.834369 12.431187 4.004804 5.317224 5.259317 0.000000 5.423168 8.101666 6.675571 10.020342 3.161301 6.211199 4.730592 10.388131 8.021817 2.808647 10.820296 4.117699 8.983314 11.379094 2.872080 2.149363 4.311462 8.641636 12.279910 11.930919 3.029544 1.093366 5.525034 6.784225 6.657770 6.142889 4.888093 8.849606 12.261143 11.053217 3.952474 2.592902 10.571039 12.569522 12.596275 12.947127 12.431456 11.224767 12.736437 2.348260 3.679848 3.830485 1.760096 0.000000 5.362174 8.920327 7.010424 10.591213 3.111837 6.193967 4.715574 10.564420 8.364419 2.844450 11.199930 4.135056 9.115328 11.359415 2.958745 2.142426 4.269591 9.245133 12.695055 11.829556 3.853049 1.094442 5.445875 6.604511 6.507437 6.717410 4.922001 8.769584 12.287061 10.902254 3.790648 2.285185 11.269231 13.059035 13.088395 13.237478 12.444476 11.056926 12.523023 3.617151 4.390102 4.725841 1.762253 1.789800 0.000000 2.043448 6.681065 5.129603 7.697620 3.691777 4.741383 4.424826 7.561682 5.929555 5.910637 8.104445 5.641047 6.435547 8.293655 7.373753 5.043357 3.281996 6.689437 9.393268 7.995770 8.074574 5.872121 1.094102 4.157391 5.721621 5.129101 6.564733 6.249255 9.356771 8.319864 7.941706 7.703239 8.353564 10.189059 9.380440 9.799732 8.233171 7.009523 8.760805 7.807874 9.136022 8.069480 5.418797 6.603011 6.519948 0.000000 2.083864 7.448141 5.506106 8.640850 2.600011 4.770842 4.000177 8.381235 6.562883 4.906239 9.051972 4.950494 7.088490 9.064524 6.281354 3.867147 2.699438 7.497434 10.443728 8.932444 7.157772 4.503678 1.095227 4.352904 5.611617 5.485220 5.968629 6.740061 10.140495 8.892161 6.887496 6.413936 9.363177 11.161236 10.572960 10.846785 9.340916 7.941927 9.634730 6.902099 8.152225 7.365710 4.016309 5.383925 4.991583 1.769820 0.000000 2.083707 6.411219 5.043293 7.898100 2.600574 4.769599 3.999325 8.129456 6.089777 4.907423 8.546914 4.950708 6.890046 9.063853 6.283270 3.868626 2.698287 6.706213 9.903769 9.024107 6.794728 4.508116 1.095168 4.576236 5.782409 4.732753 5.967639 6.819272 10.089497 9.060807 7.026666 6.574172 8.476571 10.563154 9.915444 10.459465 9.273114 8.123139 9.872403 6.366224 7.846226 6.867655 3.994467 5.092091 5.320268 1.769832 1.804386 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4707817 0.1067995 0.0997548</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-10924.0613 -1948.8445 -1157.2751 -164.3942 251.0799 -171.9929 66.5089 35.8300 34.1296 -2286.5286 -2098.1042 -517.1915 -46.8585 17.5951 -32.9469</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="2.139422"
                                 y3="-2.901817"
                                 z3="-0.246206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.707766"
                                 y3="2.621827"
                                 z3="-1.163187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.51967"
                                 y3="0.344504"
                                 z3="-0.239977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-3.785032"
                                 y3="1.940393"
                                 z3="-0.305216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="4.015309"
                                 y3="-1.473622"
                                 z3="-0.03115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.251287"
                                 y3="-0.83983"
                                 z3="0.12395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.745515"
                                 y3="-0.566402"
                                 z3="0.146158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.123421"
                                 y3="-0.141534"
                                 z3="0.838735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.875837"
                                 y3="0.487284"
                                 z3="-0.019563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.714134"
                                 y3="0.907506"
                                 z3="0.404084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.652915"
                                 y3="1.055772"
                                 z3="0.357134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.307739"
                                 y3="0.703185"
                                 z3="0.380604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.72324"
                                 y3="-0.417054"
                                 z3="0.631197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.979968"
                                 y3="-1.197574"
                                 z3="1.525297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.282215"
                                 y3="2.302893"
                                 z3="0.610689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.545537"
                                 y3="-0.226065"
                                 z3="0.18571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.676181"
                                 y3="-1.627601"
                                 z3="-0.044092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.419837"
                                 y3="1.753252"
                                 z3="-0.540361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-6.090364"
                                 y3="1.516311"
                                 z3="0.4468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.646489"
                                 y3="-2.179207"
                                 z3="0.524625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.444649"
                                 y3="3.083353"
                                 z3="-0.722963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="6.059662"
                                 y3="-0.142524"
                                 z3="0.190585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.103793"
                                 y3="-3.995442"
                                 z3="-0.473476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.051501"
                                 y3="-1.692822"
                                 z3="-0.558466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.068982"
                                 y3="-1.179324"
                                 z3="1.132876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.110444"
                                 y3="1.068638"
                                 z3="-0.840173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.64069"
                                 y3="1.555175"
                                 z3="0.558398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.327138"
                                 y3="-1.370209"
                                 z3="0.999418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.763074"
                                 y3="-0.727045"
                                 z3="2.149381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.342781"
                                 y3="-1.775612"
                                 z3="2.221709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.611589"
                                 y3="2.877357"
                                 z3="1.27818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.262261"
                                 y3="2.248403"
                                 z3="1.119955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.157927"
                                 y3="2.824669"
                                 z3="-0.665477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-6.168724"
                                 y3="2.510977"
                                 z3="0.928784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-6.555796"
                                 y3="1.595448"
                                 z3="-0.555867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-6.697853"
                                 y3="0.81332"
                                 z3="1.035659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-6.324721"
                                 y3="-1.642812"
                                 z3="-0.164007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.883365"
                                 y3="-2.689441"
                                 z3="-0.090462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-6.234291"
                                 y3="-2.950752"
                                 z3="1.055934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.117023"
                                 y3="2.549756"
                                 z3="-1.419354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.866135"
                                 y3="4.089068"
                                 z3="-0.541813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.469206"
                                 y3="3.205448"
                                 z3="-1.227116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="6.476044"
                                 y3="-1.118331"
                                 z3="-0.103114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="6.432548"
                                 y3="0.62975"
                                 z3="-0.506882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="6.447417"
                                 y3="0.112449"
                                 z3="1.195778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="2.475892"
                                 y3="-4.888226"
                                 z3="-0.612555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="3.77418"
                                 y3="-4.11089"
                                 z3="0.395215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="3.716504"
                                 y3="-3.7963"
                                 z3="-1.36938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a26" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a33" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                           <bond atomRefs2="a22 a43" order="S"/>
                           <bond atomRefs2="a23 a48" order="S"/>
                           <bond atomRefs2="a23 a47" order="S"/>
                           <bond atomRefs2="a23 a46" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 25 N 3 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">290.21149999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H25N3O2/c1-6-13-8-15(18(23-5)21-12(13)4)10-19-16-9-14(7-2)11(3)20-17(16)22/h8-9,19-20H,6-7,10H2,1-5H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,20,19,22,23,15,14,12,13,6,11,16,10,8,7,9,18,17,3,4,5,2,1/CRV:8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,22.1/rA:48OO1NNN2CC3C3C3C3C3C3C3CCC3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;;s3;;s4s8;s7s10;s8s9;s8;s10;s5s10;s1s5s7;s2s4s9;s11;s14;s15;s16;s1;s6;s6;s3;s12;s13;s14;s14;s15;s15;s4;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1176">0.000000 6.793553 0.000000 4.196357 2.729485 0.000000 7.651773 2.348510 3.635066 0.000000 2.367477 7.127959 4.890320 8.519150 0.000000 2.820259 4.180632 1.459269 4.919928 3.820158 0.000000 2.400682 4.878969 2.471824 6.088900 2.450807 1.519201 0.000000 6.929608 4.180819 3.793003 2.399490 8.292773 4.487383 5.924912 0.000000 5.259247 2.427426 1.381360 2.416226 6.208936 2.511271 3.775169 2.486709 0.000000 4.172953 5.898495 4.319361 7.603121 2.439242 3.888826 2.472730 7.919386 5.621729 0.000000 7.884311 3.665761 4.236290 1.405163 9.038069 5.262972 6.604230 1.394935 2.859588 8.368494 0.000000 3.662958 4.710495 2.916850 6.254829 2.797110 2.583749 1.408160 6.502558 4.208212 1.421354 6.969617 0.000000 5.530766 3.672302 2.488903 2.749877 6.852962 3.046942 4.497481 1.442043 1.399789 6.576156 2.442942 5.160279 0.000000 7.531824 5.702900 5.038695 3.824327 9.133112 5.427502 6.894383 1.523239 3.854992 9.015314 2.559127 7.617997 2.549793 0.000000 5.693403 6.255257 5.255190 8.127162 3.839955 5.134394 3.857913 8.756823 6.450989 1.520693 9.025306 2.551580 7.514981 9.943732 0.000000 3.624305 7.002415 5.114986 8.621654 1.372795 4.338329 2.820907 8.693930 6.464135 1.422639 9.288918 2.430891 7.284920 9.668172 2.577901 0.000000 1.397350 6.207174 3.760457 7.385529 1.348014 2.555177 1.424246 7.015866 5.019383 2.775784 7.815185 2.397641 5.574513 7.827166 4.296145 2.347680 0.000000 6.522503 1.284282 2.384415 1.397881 7.216864 3.781572 4.816873 2.897295 1.473039 6.263615 2.505716 4.929583 2.484920 4.419116 6.822355 7.277452 6.135622 0.000000 9.366402 4.798061 5.733884 2.461693 10.549538 6.772900 8.113512 2.602101 4.363328 9.823474 1.512084 8.437635 3.887084 3.124309 10.403652 10.780836 9.326171 3.808332 0.000000 7.857274 6.435230 5.765242 4.596169 9.703458 6.061208 7.575361 2.563301 4.650176 9.857160 3.388264 8.461600 3.414957 1.552160 10.893843 10.383016 8.360296 5.197087 3.722894 0.000000 6.431456 6.185387 5.690258 8.319166 4.629142 5.804559 4.621841 9.287122 6.868980 2.556990 9.383142 3.383703 8.091059 10.592658 1.553747 3.433382 5.077542 6.994547 10.714964 11.449109 0.000000 4.813810 8.355075 6.611369 10.074838 2.449564 5.850461 4.335149 10.203690 7.963226 2.578691 10.780675 3.850748 8.798232 11.169960 3.052191 1.516436 3.702495 8.719528 12.265419 11.886700 3.721441 0.000000 1.475696 8.210667 5.658546 9.094963 2.717737 4.295532 3.739944 8.295006 6.715473 5.018120 9.293610 4.841514 6.926723 8.784665 6.498701 4.089175 2.444155 7.972606 10.759129 8.992350 7.208986 4.901338 0.000000 2.432815 4.698607 2.139713 5.289931 4.004733 1.110496 2.152904 4.667830 2.959377 4.593810 5.524909 3.422471 3.277510 5.468365 5.935621 4.785554 2.675403 4.240668 7.002257 5.820374 6.491429 6.250000 3.824365 0.000000 3.121842 4.733527 2.099976 5.060610 4.257112 1.111648 2.154456 4.195475 2.714852 4.381548 5.158475 3.123869 2.806747 4.926673 5.597449 4.806205 3.020286 4.114152 6.632812 5.698976 6.479770 6.286744 4.536231 1.771676 0.000000 4.602087 2.251260 1.025705 3.814280 4.913190 2.168555 2.662853 4.515223 2.031744 4.025113 4.697632 2.733397 3.346478 5.868852 4.787885 4.940329 3.958374 2.427320 6.133201 6.561934 4.982137 6.371780 6.009217 2.780512 2.991317 0.000000 4.556413 3.913280 2.601976 5.507511 3.893583 2.802718 2.163798 6.015180 3.720267 2.177719 6.316595 1.096564 4.789454 7.235028 2.745810 3.427805 3.400779 4.211221 7.731957 8.188390 3.440843 4.748135 5.832220 3.784493 3.275742 2.293292 0.000000 4.883397 4.582230 2.782675 3.845465 6.426461 2.774171 4.238002 2.182222 2.166166 6.483778 3.421570 5.115074 1.095896 2.709955 7.571416 7.014617 5.117458 3.483607 4.774856 3.449348 8.286007 8.514684 6.209371 2.861644 2.270136 3.774361 4.949346 0.000000 8.539198 6.215591 5.860932 4.129518 10.046336 6.347254 7.772876 2.179237 4.614057 9.774215 2.760985 8.385234 3.411973 1.106405 10.604524 10.505924 8.766034 4.956190 2.835233 2.182246 11.267968 11.998151 9.807299 6.486481 5.801769 6.641847 7.909201 3.679908 0.000000 7.026941 6.143151 5.017068 4.528259 8.661654 5.136317 6.545032 2.151964 4.028624 8.684283 3.404344 7.332361 2.645434 1.106853 9.675751 9.249248 7.377100 4.876436 4.128087 2.177759 10.464204 10.723958 8.224545 5.200571 4.450447 5.947904 7.047175 2.391895 1.766905 0.000000 6.155476 5.858423 5.078134 7.622011 4.561617 5.142116 4.077154 8.314879 6.124413 2.157515 8.512845 2.689367 7.169505 9.512149 1.106930 3.420085 4.787279 6.399126 9.832168 10.575855 2.177383 4.036782 7.110663 6.077338 5.479451 4.648916 2.480060 7.306710 10.081419 9.263497 0.000000 6.176025 7.343941 6.237385 9.164032 4.090647 5.969846 4.608569 9.689268 7.439924 2.169602 10.015736 3.415192 8.432780 10.813986 1.105808 2.740347 4.802730 7.875053 11.396104 11.788086 2.182196 2.686282 6.795852 6.745544 6.338109 5.839512 3.729838 8.408796 11.466081 10.472029 1.773509 0.000000 8.522032 2.508415 4.423706 1.025077 9.256320 5.787306 6.856292 3.325990 3.329941 8.172442 2.102319 6.884752 3.774713 4.653351 8.552008 9.261845 8.180089 2.045616 2.585203 5.354525 8.606656 10.674090 9.964103 6.175634 5.998792 4.415459 6.060812 4.870386 4.807764 5.434391 8.009117 9.605196 0.000000 9.985201 4.928365 6.162095 2.744142 10.977843 7.286440 8.527482 3.350700 4.839791 10.025833 2.177633 8.684414 4.531366 3.939837 10.457850 11.083274 9.813596 4.097156 1.108065 4.736444 10.756374 12.534730 11.414000 7.653433 7.132099 6.473972 7.876401 5.461353 3.484135 4.835346 9.793409 11.435599 2.585223 0.000000 9.794289 4.992563 6.172476 2.803381 11.020108 7.261482 8.606869 3.298252 4.839181 10.337612 2.178481 8.957419 4.488626 3.823016 10.923544 11.274193 9.791801 4.138997 1.108256 4.030177 11.101872 12.756470 11.161205 7.380319 7.254652 6.473092 8.271976 5.394032 3.652499 4.896571 10.410703 11.954129 2.696808 1.786674 0.000000 9.671755 5.745136 6.325897 3.398936 11.006363 7.201019 8.601471 2.752857 4.946881 10.431550 2.168168 9.030056 4.180305 2.689715 11.088793 11.323275 9.746613 4.654968 1.099998 3.212747 11.506570 12.821154 11.021522 7.373992 6.922573 6.854042 8.385071 4.885924 2.118233 3.695355 10.516828 12.046198 3.659319 1.781415 1.779005 0.000000 8.557661 6.364100 6.136270 4.394236 10.342267 6.631107 8.147610 2.846936 4.934647 10.373305 3.216967 8.962124 3.886578 2.204619 11.343537 10.967770 9.001713 5.188738 3.226153 1.105410 11.774056 12.479965 9.722526 6.388607 6.405544 6.813692 8.613754 4.172353 2.550654 3.104409 11.010998 12.290169 4.990476 4.297963 3.270058 2.758805 0.000000 7.027724 6.280505 5.316861 4.763173 8.981545 5.461840 6.964577 2.816514 4.375139 9.332717 3.778898 7.965162 3.217247 2.201290 10.460539 9.749292 7.633898 5.099892 4.408384 1.105002 10.988042 11.239023 8.102286 5.056203 5.191850 6.120948 7.810319 3.076119 3.105122 2.544297 10.248253 11.348178 5.591271 5.453014 4.623192 4.102420 1.782792 0.000000 8.474493 7.514490 6.722722 5.636923 10.412395 6.883845 8.377954 3.520604 5.654459 10.690287 4.363634 9.315235 4.350575 2.206187 11.764180 11.152843 9.075093 6.263056 4.510700 1.105930 12.394138 12.640264 9.519994 6.610587 6.415210 7.566520 9.086597 4.215110 2.522408 2.513522 11.443671 12.617687 6.374169 5.463602 4.834170 3.792563 1.790849 1.790952 0.000000 6.321553 6.829976 6.166553 8.992175 4.396413 6.127517 4.850602 9.885738 7.423833 2.826660 10.041892 3.813365 8.629974 11.165244 2.208828 3.256994 5.029847 7.629634 11.408596 11.916180 1.105339 3.275491 6.912843 6.663341 6.878558 5.464026 4.121358 8.753978 11.910071 11.020619 3.106501 2.561250 9.309597 11.527504 11.743552 12.191538 12.250185 11.367626 12.854376 0.000000 7.509649 6.764250 6.566564 8.917145 5.650504 6.784843 5.646679 10.030755 7.661578 3.513427 10.031017 4.342862 8.903915 11.365178 2.204461 4.387762 6.141981 7.651237 11.297845 12.285921 1.105409 4.457274 8.274650 7.524044 7.410528 5.829096 4.246714 9.160911 11.975707 11.262135 2.520814 2.511262 9.113051 11.243716 11.690973 12.122078 12.579048 11.882957 13.241274 1.789555 0.000000 6.326863 5.210158 5.007053 7.421201 4.860273 5.342719 4.368507 8.550907 6.116868 2.828664 8.549842 3.192975 7.410954 9.917203 2.202979 3.863916 5.038531 6.104206 9.850916 10.731217 1.104793 4.464220 7.249436 6.010062 6.108565 4.186834 3.042192 7.713086 10.587739 9.885975 2.530697 3.104791 7.657257 9.900500 10.175625 10.686979 10.979837 10.286260 11.716184 1.783869 1.789368 0.000000 4.691224 9.060203 7.148331 10.709169 2.487293 6.235119 4.769137 10.685966 8.505227 3.462573 11.348668 4.574568 9.255152 11.571439 4.126399 2.146256 3.834292 9.358091 12.851395 12.185045 4.707964 1.100832 4.448260 6.466230 6.660987 6.979105 5.564700 8.875530 12.450816 11.085296 5.106721 3.782072 11.355388 13.195714 13.319100 13.363369 12.811649 11.467551 12.893943 4.127261 5.468206 5.385120 0.000000 5.565146 8.406177 6.963184 10.303270 3.239373 6.384794 4.881140 10.669304 8.323883 2.880413 11.127241 4.219843 9.285445 11.735177 2.944877 2.184700 4.406824 8.923458 12.590425 12.444171 3.165217 1.105402 5.698608 6.790785 6.944886 6.566159 4.995311 9.110482 12.555071 11.372717 4.024424 2.576084 10.816698 12.821553 13.024287 13.221972 12.962639 11.800014 13.255610 2.499926 3.797598 3.991785 1.794634 0.000000 5.451967 8.852610 7.117271 10.502255 3.152162 6.359849 4.865227 10.579916 8.419864 2.954612 11.171864 4.260330 9.203265 11.506949 3.135039 2.179904 4.334429 9.183388 12.638345 12.327397 4.064347 1.107149 5.553468 6.873436 6.643500 6.932888 5.058887 8.901105 12.276408 11.002077 3.961493 2.443899 11.103771 12.844892 13.204208 13.164915 12.963698 11.742727 13.047164 3.814358 4.618785 4.930192 1.789626 1.779571 0.000000 2.047741 8.614353 6.040999 9.269501 3.790430 4.677693 4.448286 8.257618 6.941562 6.013094 9.332271 5.681418 6.969166 8.589596 7.514740 5.162983 3.315862 8.251218 10.748073 8.637421 8.211836 6.000843 1.100302 4.011384 4.824817 6.498089 6.601977 6.167982 9.634535 8.013471 8.072729 7.854738 10.173450 11.482740 11.118122 10.926199 9.390671 7.698435 9.077718 7.934108 9.290321 8.177525 5.520221 6.790755 6.637005 0.000000 2.132068 8.820988 6.220222 9.708260 2.682372 4.814997 4.091565 8.850119 7.296433 5.018763 9.884926 5.032493 7.477740 9.295139 6.437479 3.966201 2.750512 8.580753 11.356817 9.617544 7.311428 4.584019 1.103346 4.540363 4.889593 6.591206 6.056625 6.715838 10.270672 8.641450 7.045684 6.571167 10.589871 11.958059 11.839563 11.589715 10.411145 8.786893 10.097127 7.032787 8.325245 7.500252 4.062488 5.509480 5.061986 1.818076 0.000000 2.132794 8.405806 6.030504 9.503427 2.697217 4.793587 4.076015 8.927346 7.172543 5.027025 9.827035 5.029158 7.542674 9.526865 6.437457 3.981479 2.746255 8.315016 11.300310 9.688544 6.948214 4.612370 1.103502 4.302842 5.238297 6.212344 6.055049 6.929844 10.567137 9.051584 7.180410 6.717484 10.312098 11.949102 11.629828 11.640088 10.340050 8.764618 10.276937 6.498952 8.011589 7.007558 4.048458 5.264097 5.414448 1.817747 1.793346 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4318622 0.1086471 0.0900299</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= 269 269 269 269 269 MxSgAt= 48 MxSgA2= 48.</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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= 17766 NPrTT= 89811 LenC2= 14324 LenP2D= 43595.</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= 280 RedAO= T EigKep= 9.20D-04 NBF= 280</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280</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= 268 268 268 268 268 MxSgAt= 48 MxSgA2= 48.</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">-1013.77315364599</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1013.94870534572</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.175551699727</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1014.10421245962</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.155507113901</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.80658362434</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.297628835275</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1014.15050154530</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.343917920953</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1014.28187670079</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.131375155493</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1014.28536747082</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003490770031</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1014.28614029536</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000772824541</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1014.28642954418</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000289248820</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1014.28644570926</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016165083</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1014.28648049839</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000034789127</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1014.28647902940</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001468994</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1014.28648098085</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001951450</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1014.28648093460</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000046248</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1014.28648100259</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000067987</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1014.28648100445</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001866</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1014.28648100454</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000083</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1014.28648100461</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000074</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">-1014.28648100</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.010947703488e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.136081479751e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.224496877484e+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=785188556.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      257206 IEndB=      257206 NGot=   939524096 MDV=   165429421</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   165429421 LenY=   165350580</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=  39340 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">-1.75057473e-01 -4.62133302e-02 1.00424075e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="48">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="48">8 8 7 7 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 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.029286668 0.005597854 0.010505375</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.036915595 0.028922649 -0.053353395</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003634794 0.008391242 -0.012620910</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001488317 -0.000128185 -0.000797172</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004266472 -0.001560286 -0.000205927</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002888382 -0.005361069 0.003429929</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.037253975 0.006989590 0.014745025</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.035182832 -0.011287825 0.028600639</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000301758 0.018340158 -0.033854254</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000851704 0.014856425 0.013943916</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.029076245 0.005358868 -0.008054492</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000238884 0.004400096 0.002265831</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.034055011 -0.017268383 0.032633640</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009383373 0.010075239 -0.001438841</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004318860 0.005130289 0.008962924</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021378832 -0.011481961 -0.013589612</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.024196802 -0.018871428 -0.017554606</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004691662 -0.024838839 0.042600628</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000636629 -0.000258051 0.001177433</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004498504 -0.012105971 0.003473989</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001741666 0.006364784 -0.001323967</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007906571 -0.007459634 -0.006731528</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007489668 -0.019820543 -0.013990889</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002725360 -0.008167020 -0.000804261</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002418677 0.004544222 0.008277703</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001444214 0.002849728 -0.005942384</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003697308 0.003144796 0.003583409</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002904142 -0.003139998 0.005444353</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006952279 0.003328793 0.001571696</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005718905 0.000746394 0.002609906</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003772776 0.002464388 0.004980206</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006686968 -0.002431021 -0.000923070</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002715719 0.003757142 -0.007172011</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004385032 0.008002433 -0.000650209</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003710889 -0.001500700 -0.007311624</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000847708 -0.002268251 0.004268567</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002944079 -0.000841506 -0.005558648</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004928556 -0.003433067 -0.002248955</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003982992 -0.005138948 0.005376916</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002601191 -0.001494678 -0.006221452</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003792643 0.006397216 0.001145604</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005563795 0.001962471 -0.001530936</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001420337 -0.003808851 -0.001949069</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004503285 0.007441240 -0.000056045</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006410625 0.002680842 0.005268758</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008709015 -0.001037722 0.001221680</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008041462 -0.000033879 0.000419023</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007077694 0.001990954 -0.002622892</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.053353395</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012591273</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">-1014.31485076979</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1014.31488850048</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000037730693</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1014.31502583673</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000137336250</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1014.31501277594</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000013060789</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1014.31502670701</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013931072</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1014.31502726807</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000561055</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1014.31502731001</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000041938</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1014.31502732614</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000016129</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1014.31502732647</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000334</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1014.31502732650</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000031</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1014.31502732651</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000008</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">-1014.31502733</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">1.009273502214e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.061340679280e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.188152462115e+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=785188556.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      257206 IEndB=      257206 NGot=   939524096 MDV=   165429421</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   165429421 LenY=   165350580</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=  39340 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="280">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280</array>
                     <array dataType="xsd:string" dictRef="x:label" size="280">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="280">-18.790223 -18.717263 -14.041974 -14.006054 -13.991005 -9.986436 -9.983729 -9.943572 -9.941625 -9.940383 -9.938594 -9.935869 -9.919884 -9.911269 -9.910077 -9.907154 -9.906591 -9.901016 -9.900272 -9.896807 -9.887841 -9.885546 -9.885230 -0.971591 -0.933778 -0.861733 -0.858275 -0.849519 -0.747048 -0.738574 -0.728655 -0.700539 -0.678719 -0.672648 -0.657820 -0.643400 -0.616580 -0.599988 -0.575929 -0.571996 -0.565716 -0.550732 -0.525484 -0.521014 -0.487478 -0.473840 -0.462364 -0.454354 -0.434991 -0.413605 -0.410879 -0.407227 -0.400667 -0.398300 -0.391142 -0.386739 -0.383552 -0.381392 -0.375243 -0.372160 -0.362344 -0.361946 -0.359098 -0.353266 -0.347634 -0.340245 -0.337665 -0.331884 -0.329191 -0.325263 -0.322039 -0.306627 -0.300535 -0.296060 -0.295152 -0.288096 -0.278465 -0.267752 -0.266894 -0.242200 -0.210212 -0.207431 -0.197959 -0.191424 -0.149452 -0.049234 -0.044273 -0.031084 -0.008572 0.049677 0.059849 0.076987 0.081354 0.084763 0.088417 0.096062 0.101813 0.103648 0.104254 0.109131 0.112387 0.119834 0.126898 0.128524 0.136713 0.142828 0.146598 0.148962 0.152274 0.156599 0.161509 0.164518 0.169003 0.172414 0.173634 0.175098 0.178769 0.180835 0.182087 0.190847 0.194723 0.197536 0.201421 0.203650 0.211696 0.218587 0.220344 0.227365 0.232166 0.238263 0.242753 0.247995 0.253342 0.257843 0.259707 0.261581 0.266433 0.269698 0.272070 0.275270 0.279492 0.286972 0.293259 0.298724 0.304224 0.313946 0.316171 0.320694 0.324525 0.334524 0.337730 0.341697 0.342784 0.347435 0.358261 0.364432 0.367743 0.381079 0.382264 0.386646 0.394104 0.402324 0.404487 0.412867 0.414282 0.420605 0.427682 0.429290 0.434605 0.440585 0.444077 0.448910 0.458647 0.464360 0.474812 0.488344 0.491347 0.512558 0.518909 0.533038 0.537046 0.542551 0.551637 0.563754 0.569487 0.585083 0.597522 0.603226 0.624125 0.634455 0.636625 0.653750 0.661081 0.690287 0.705215 0.715190 0.733530 0.743238 0.767793 0.783565 0.800854 0.812890 0.817791 0.827139 0.838766 0.855145 0.867604 0.878128 0.881593 0.903129 0.924427 0.935569 0.939719 0.947494 0.956128 0.968247 0.982110 1.009074 1.017819 1.023035 1.029827 1.043769 1.054152 1.063439 1.066343 1.072468 1.078063 1.085492 1.089145 1.090309 1.093682 1.100237 1.108623 1.115766 1.120613 1.130911 1.139963 1.148387 1.158645 1.176044 1.184686 1.187564 1.212185 1.225245 1.245333 1.283741 1.301926 1.351622 1.378051 1.400732 1.403295 1.403838 1.434139 1.469119 1.573292 1.742928 1.786623 22.323774 22.354364 22.512191 22.524132 22.527012 22.589104 22.589878 22.599345 22.620482 22.624851 22.633357 22.654884 22.656138 22.663868 22.693286 22.711162 22.779611 22.781525 31.484219 31.558522 31.561954 41.560673 41.593989</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="280">29.116347 29.118271 22.044267 22.045466 22.045082 15.955866 15.954561 15.956522 15.956039 15.954980 15.958532 15.957563 15.953687 15.953382 15.954465 15.955093 15.955767 15.957673 15.957464 15.954237 15.955373 15.957623 15.957693 2.481606 2.289510 2.108994 1.940175 1.950889 1.619402 1.593741 1.572314 1.595911 1.501602 1.527188 1.471139 1.619292 1.637686 1.513684 1.560097 1.509978 1.572759 1.488241 1.560110 1.551535 1.424964 1.471287 1.584246 1.343929 1.332927 1.331559 1.181689 1.299231 1.098058 1.280135 1.128746 1.174379 1.108041 1.125788 1.235938 1.255696 1.394225 1.199870 1.169241 1.302787 1.201325 1.653053 1.195143 1.371433 1.303864 1.286078 1.557518 1.328446 1.382488 1.250919 1.195683 1.804215 1.633699 1.580125 1.525240 1.393966 1.895878 1.704091 2.334628 1.684951 1.669468 1.621402 1.772614 1.684748 1.774329 1.902717 1.231468 1.361057 1.393336 1.345744 1.320922 1.847798 1.392100 1.019365 1.153049 1.042718 1.149830 1.186361 1.182013 1.278017 1.160994 0.971162 1.191360 1.185957 1.482017 1.288620 1.267417 1.178389 1.293973 1.549068 1.225344 1.240625 1.170513 1.144593 1.085807 1.288801 1.340499 1.513541 1.231165 1.645572 1.477870 1.618548 1.648068 1.574880 1.294954 1.254359 1.462374 1.604552 1.369943 1.402287 1.304136 1.305842 1.452254 1.529154 1.318685 1.611874 1.586122 1.579056 1.588105 1.586969 1.614688 1.438946 1.694971 1.677882 1.705331 1.903690 1.640327 1.728311 1.968699 1.830997 1.707129 2.220704 1.945805 1.856895 1.821061 1.871919 2.079951 2.201123 1.932866 1.922454 2.516141 2.341551 2.361482 2.025656 2.149527 2.266692 1.921575 2.032072 1.944273 1.783809 2.143554 1.950342 2.353009 1.927849 2.053372 1.862840 2.290688 2.045228 2.381989 2.796214 2.415944 1.853312 2.656043 3.239793 2.481660 2.531745 2.408054 2.216325 2.654372 2.149915 2.368360 2.243594 2.189056 2.446519 2.351673 2.407154 2.455919 2.661458 2.553571 2.824502 2.725826 2.770116 2.788269 2.780359 2.951673 2.977503 2.748198 2.775089 2.861701 2.902816 2.748704 2.921576 2.962088 2.838734 2.943007 2.860077 2.773459 2.770161 2.635292 2.776967 2.563924 2.799584 2.725741 2.669153 2.653468 2.705872 2.718765 2.739327 2.677500 2.788854 2.740750 2.699741 2.684977 2.653168 2.762055 2.796299 2.800766 2.820708 2.757632 2.774137 2.664267 2.612058 2.879526 2.833257 2.833444 3.144856 2.957178 3.059700 3.514813 3.791995 3.879699 5.224045 5.431434 57.410959 57.410580 57.416694 57.404161 57.402763 57.406412 57.405618 57.397749 57.405777 57.393975 57.393984 57.388105 57.383944 57.388562 57.397197 57.392202 57.389800 57.391376 80.073439 80.070048 80.070675 105.842046 105.842043</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.009273502214D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT17027.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Jun  7 21:18:47 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="48">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="48">O O N N 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 H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="48">-0.233450 -0.275824 -0.386505 -0.354317 -0.042518 -0.512987 0.300455 0.349368 0.233209 0.424854 0.183025 -0.477474 -0.428168 -0.571465 -0.561728 -0.035687 -0.057276 -0.016943 -0.819303 -0.687451 -0.690840 -0.801103 -0.526679 0.247137 0.212780 0.337650 0.269523 0.252897 0.205940 0.219965 0.217302 0.220180 0.324664 0.242691 0.236462 0.253007 0.219094 0.230600 0.216944 0.220898 0.223681 0.229956 0.255757 0.228672 0.230404 0.229569 0.229521 0.233514</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="280">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
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                                dataType="xsd:double"
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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">23  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">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">47  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">48  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="280">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="280">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="280">1.13234 0.85936 0.94522 0.89625 1.16950 0.97324 1.28712 0.37458 0.17154 0.46931 1.13250 0.85922 0.96632 0.87409 1.18963 1.12485 1.06342 0.39104 0.34654 0.37265 1.15904 0.83122 0.81150 0.74285 0.96652 1.02447 1.14126 0.15349 0.20954 0.37954 1.15919 0.83107 0.83116 0.74191 0.99447 1.02334 1.09539 0.09518 0.22586 0.37039 1.15965 0.83040 0.87574 0.73941 1.00750 1.06816 0.88427 0.01143 0.16237 0.31527 1.17424 0.81420 0.72680 0.68907 0.85848 0.85506 0.95010 0.09385 0.11312 0.20388 1.17431 0.81395 0.74827 0.40977 0.89297 0.91178 0.80588 -0.13472 -0.15619 0.21484 1.17433 0.81397 0.74587 0.41982 0.89671 0.87922 0.82534 -0.14783 -0.09899 0.11862 1.17433 0.81408 0.76186 0.32634 0.85066 0.90253 0.84127 -0.05823 -0.03465 0.14218 1.17436 0.81394 0.75037 0.41005 0.90833 0.89924 0.78615 -0.16249 -0.16642 0.19614 1.17434 0.81407 0.75076 0.36576 0.85921 0.87241 0.83418 -0.04937 0.04267 0.15976 1.17438 0.81389 0.74951 0.58549 0.93279 0.92986 0.75362 0.11512 0.19571 0.24086 1.17428 0.81408 0.74155 0.53490 0.90032 0.90417 0.83932 0.05735 0.20924 0.25439 1.17426 0.81421 0.71958 0.70137 0.90652 0.87868 0.88618 0.17405 0.14296 0.15514 1.17425 0.81421 0.71892 0.71119 0.92859 0.86629 0.88130 0.18771 0.12968 0.13535 1.17443 0.81396 0.76227 0.40340 0.91404 0.86341 0.76733 -0.01897 0.10893 0.21717 1.17438 0.81388 0.77346 0.35031 0.90258 0.81368 0.81864 0.17095 0.04737 0.19981 1.17443 0.81401 0.78140 0.22862 0.83137 0.88157 0.80835 0.18055 0.17064 0.16121 1.17417 0.81431 0.72144 0.71863 0.87845 0.92963 0.93038 0.16332 0.23953 0.23399 1.17428 0.81435 0.72678 0.68233 0.90875 0.89355 0.89328 0.21825 0.19010 0.17899 1.17427 0.81436 0.72700 0.68061 0.92416 0.90255 0.86924 0.23807 0.20551 0.14535 1.17419 0.81428 0.72484 0.71332 0.86836 0.94528 0.92028 0.15797 0.25563 0.21557 1.17437 0.81429 0.75189 0.66980 0.86798 0.78924 0.96864 0.13671 0.12992 0.20485 0.50876 0.23529 0.50943 0.26614 0.48302 0.17888 0.51394 0.20727 0.51560 0.24163 0.51508 0.28356 0.51457 0.27205 0.51377 0.26989 0.51496 0.27163 0.49140 0.18247 0.50753 0.25771 0.50720 0.25180 0.51080 0.24052 0.51134 0.26959 0.51050 0.26231 0.51150 0.27228 0.51120 0.27341 0.51132 0.26856 0.51042 0.25861 0.50801 0.24070 0.50905 0.26412 0.50730 0.26104 0.51409 0.26073 0.51054 0.25430 0.51059 0.25519</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="48">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="48">O O N N 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 H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="48">-0.278461 -0.320273 -0.419427 -0.367954 -0.054211 -0.478802 0.319148 0.372938 0.279640 0.390331 0.176214 -0.491248 -0.429599 -0.552940 -0.547504 -0.005969 -0.065077 -0.032166 -0.803840 -0.680663 -0.681127 -0.789711 -0.507691 0.255955 0.224437 0.338106 0.278792 0.242768 0.201354 0.213380 0.216333 0.213414 0.326122 0.234754 0.241003 0.248684 0.219068 0.227186 0.216218 0.215391 0.220117 0.230970 0.251295 0.226829 0.231664 0.225183 0.235160 0.234211</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-5.02602444e-01 -4.86440988e-01 6.17445554e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.2775 -1.2364 1.5694</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.3714</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-105.6450 -133.4418 -141.8083</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.8128 -3.0873 3.8199</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">21.3201 -6.4768 -14.8433 -0.8128 -3.0873 3.8199</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-105.1654 -63.5974 -48.0300 10.5495 56.3329 -3.4287 -0.3951 -15.8121 -6.2992 10.3131</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-11352.8214 -2792.1927 -507.2965 -12.7837 264.7670 10.0452 163.7409 289.6416 100.0358 -2334.6636 -2159.9255 -593.3727 11.3760 64.9305 64.9157</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">-1014.3150273</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.448E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">9.569E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">15.8509431,-4.8153316,-11.0356115,-0.6042606,-2.2953443,2.8400293</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C18H25N3O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.5026024 -0.486441 0.6174456</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="2.13942191"
                        y3="-2.90181722"
                        z3="-0.24620585">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000004210 -0.000005715 0.000007099</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000008242 0.000007989 -0.000004505</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000008908 0.000007617 0.000003326</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000007839 0.000004497 -0.000010447</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000032292 -0.000018368 0.000003782</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000003099 -0.000004481 0.000003223</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000002174 0.000003666 0.000008715</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000024078 0.000026614 -0.000023095</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000010533 0.000001505 0.000007203</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000014014 -0.000035276 -0.000019006</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000009861 -0.000002277 0.000027378</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000004241 0.000000561 -0.000000880</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000003282 -0.000001933 -0.000017074</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000009719 -0.000009956 0.000015479</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000001673 0.000005567 -0.000000138</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000003858 0.000039473 0.000022465</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000032559 0.000004509 -0.000003319</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000013020 -0.000014980 -0.000000141</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000005347 0.000005940 -0.000012118</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000007014 0.000002402 -0.000003090</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000001670 -0.000005767 0.000001150</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000000779 0.000002249 -0.000016253</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000000983 0.000002874 -0.000004918</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000002723 0.000001322 0.000000338</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000000028 0.000003229 -0.000005527</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000001936 -0.000009117 -0.000004022</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000001227 -0.000004176 -0.000001646</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000003696 0.000001781 -0.000001477</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000002424 -0.000000418 -0.000011021</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000005980 0.000014195 0.000009444</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000006145 -0.000001680 0.000001860</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000003373 -0.000004548 -0.000001568</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000003693 0.000001667 0.000005178</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000000678 -0.000001539 -0.000004038</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000003120 -0.000002181 0.000001935</array>
                     </property>
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                  <bond atomRefs2="a15 a21" order="S"/>
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               <property dictRef="cml:molmass">
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               <formula convention="iupac:inchi"
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      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
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            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2021</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000072381</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">7-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">138</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C18H25N3O2)]</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"
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                      id="zmat"
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                        z3="-0.54181"/>
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               <bondArray>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a26" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a33" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a21 a40" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a23 a48" order="S"/>
                  <bond atomRefs2="a23 a47" order="S"/>
                  <bond atomRefs2="a23 a46" order="S"/>
               </bondArray>
               <formula concise="C 18 H 25 N 3 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">290.21149999999983</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/C18H25N3O2/c1-6-13-8-15(18(23-5)21-12(13)4)10-19-16-9-14(7-2)11(3)20-17(16)22/h8-9,19-20H,6-7,10H2,1-5H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,20,19,22,23,15,14,12,13,6,11,16,10,8,7,9,18,17,3,4,5,2,1/CRV:8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,22.1/rA:48OO1NNN2CC3C3C3C3C3C3C3CCC3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;;s3;;s4s8;s7s10;s8s9;s8;s10;s5s10;s1s5s7;s2s4s9;s11;s14;s15;s16;s1;s6;s6;s3;s12;s13;s14;s14;s15;s15;s4;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/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-18787.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=000072381-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000072381</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">16 16 14 14 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 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="48">15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">0 0 2 2 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 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="48">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000105 0.000032 0.082341 0.024252</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">-8.528249e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1849.5996749280</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">280</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">652</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">280</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">85</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">85</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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="2.139422"
                                 y3="-2.901817"
                                 z3="-0.246206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.707766"
                                 y3="2.621827"
                                 z3="-1.163187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.51967"
                                 y3="0.344504"
                                 z3="-0.239977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-3.785032"
                                 y3="1.940393"
                                 z3="-0.305216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="4.015309"
                                 y3="-1.473622"
                                 z3="-0.03115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.251287"
                                 y3="-0.83983"
                                 z3="0.12395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.745515"
                                 y3="-0.566402"
                                 z3="0.146158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.123421"
                                 y3="-0.141534"
                                 z3="0.838735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.875837"
                                 y3="0.487284"
                                 z3="-0.019563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.714134"
                                 y3="0.907506"
                                 z3="0.404084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.652915"
                                 y3="1.055772"
                                 z3="0.357134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.307739"
                                 y3="0.703185"
                                 z3="0.380604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.72324"
                                 y3="-0.417054"
                                 z3="0.631197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.979968"
                                 y3="-1.197574"
                                 z3="1.525297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.282215"
                                 y3="2.302893"
                                 z3="0.610689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.545537"
                                 y3="-0.226065"
                                 z3="0.18571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.676181"
                                 y3="-1.627601"
                                 z3="-0.044092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.419837"
                                 y3="1.753252"
                                 z3="-0.540361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-6.090364"
                                 y3="1.516311"
                                 z3="0.4468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.646489"
                                 y3="-2.179207"
                                 z3="0.524625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.444649"
                                 y3="3.083353"
                                 z3="-0.722963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="6.059662"
                                 y3="-0.142524"
                                 z3="0.190585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.103793"
                                 y3="-3.995442"
                                 z3="-0.473476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.051501"
                                 y3="-1.692822"
                                 z3="-0.558466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.068982"
                                 y3="-1.179324"
                                 z3="1.132876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.110444"
                                 y3="1.068638"
                                 z3="-0.840173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.64069"
                                 y3="1.555175"
                                 z3="0.558398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.327138"
                                 y3="-1.370209"
                                 z3="0.999418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.763074"
                                 y3="-0.727045"
                                 z3="2.149381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.342781"
                                 y3="-1.775612"
                                 z3="2.221709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.611589"
                                 y3="2.877357"
                                 z3="1.27818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.262261"
                                 y3="2.248403"
                                 z3="1.119955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.157927"
                                 y3="2.824669"
                                 z3="-0.665477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-6.168724"
                                 y3="2.510977"
                                 z3="0.928784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-6.555796"
                                 y3="1.595448"
                                 z3="-0.555867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-6.697853"
                                 y3="0.81332"
                                 z3="1.035659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-6.324721"
                                 y3="-1.642812"
                                 z3="-0.164007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.883365"
                                 y3="-2.689441"
                                 z3="-0.090462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-6.234291"
                                 y3="-2.950752"
                                 z3="1.055934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.117023"
                                 y3="2.549756"
                                 z3="-1.419354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.866135"
                                 y3="4.089068"
                                 z3="-0.541813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.469206"
                                 y3="3.205448"
                                 z3="-1.227116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="6.476044"
                                 y3="-1.118331"
                                 z3="-0.103114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="6.432548"
                                 y3="0.62975"
                                 z3="-0.506882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="6.447417"
                                 y3="0.112449"
                                 z3="1.195778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="2.475892"
                                 y3="-4.888226"
                                 z3="-0.612555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="3.77418"
                                 y3="-4.11089"
                                 z3="0.395215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="3.716504"
                                 y3="-3.7963"
                                 z3="-1.36938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a26" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a33" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                           <bond atomRefs2="a22 a43" order="S"/>
                           <bond atomRefs2="a23 a48" order="S"/>
                           <bond atomRefs2="a23 a47" order="S"/>
                           <bond atomRefs2="a23 a46" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 25 N 3 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">290.21149999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H25N3O2/c1-6-13-8-15(18(23-5)21-12(13)4)10-19-16-9-14(7-2)11(3)20-17(16)22/h8-9,19-20H,6-7,10H2,1-5H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,20,19,22,23,15,14,12,13,6,11,16,10,8,7,9,18,17,3,4,5,2,1/CRV:8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,22.1/rA:48OO1NNN2CC3C3C3C3C3C3C3CCC3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;;s3;;s4s8;s7s10;s8s9;s8;s10;s5s10;s1s5s7;s2s4s9;s11;s14;s15;s16;s1;s6;s6;s3;s12;s13;s14;s14;s15;s15;s4;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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9.110482 12.555072 11.372717 4.024425 2.576084 10.816699 12.821552 13.024287 13.221973 12.962639 11.800014 13.255610 2.499927 3.797598 3.991786 1.794633 0.000000 5.451966 8.852610 7.117271 10.502256 3.152162 6.359849 4.865226 10.579915 8.419864 2.954612 11.171864 4.260330 9.203264 11.506949 3.135040 2.179903 4.334429 9.183388 12.638344 12.327396 4.064347 1.107149 5.553467 6.873436 6.643500 6.932888 5.058887 8.901104 12.276408 11.002076 3.961493 2.443899 11.103771 12.844891 13.204207 13.164915 12.963698 11.742726 13.047163 3.814358 4.618785 4.930193 1.789625 1.779571 0.000000 2.047741 8.614353 6.040999 9.269502 3.790430 4.677694 4.448287 8.257618 6.941563 6.013095 9.332272 5.681419 6.969166 8.589597 7.514740 5.162984 3.315862 8.251218 10.748073 8.637421 8.211837 6.000844 1.100303 4.011384 4.824818 6.498090 6.601978 6.167982 9.634536 8.013471 8.072730 7.854738 10.173451 11.482740 11.118122 10.926199 9.390671 7.698435 9.077717 7.934108 9.290322 8.177525 5.520222 6.790755 6.637005 0.000000 2.132068 8.820988 6.220221 9.708260 2.682371 4.814997 4.091565 8.850119 7.296433 5.018763 9.884927 5.032493 7.477739 9.295139 6.437479 3.966201 2.750512 8.580752 11.356816 9.617544 7.311428 4.584019 1.103345 4.540363 4.889593 6.591206 6.056625 6.715838 10.270673 8.641450 7.045684 6.571167 10.589871 11.958058 11.839563 11.589715 10.411145 8.786893 10.097126 7.032787 8.325245 7.500251 4.062488 5.509480 5.061985 1.818077 0.000000 2.132793 8.405806 6.030504 9.503427 2.697217 4.793587 4.076014 8.927346 7.172543 5.027024 9.827036 5.029158 7.542673 9.526865 6.437457 3.981479 2.746255 8.315015 11.300310 9.688544 6.948214 4.612370 1.103502 4.302842 5.238297 6.212344 6.055049 6.929843 10.567138 9.051584 7.180409 6.717484 10.312098 11.949102 11.629828 11.640088 10.340050 8.764617 10.276936 6.498952 8.011588 7.007558 4.048458 5.264097 5.414447 1.817747 1.793346 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C18H25N3O2</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="-2.24793"
                                 y3="2.804795"
                                 z3="-0.480067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.784107"
                                 y3="-2.623352"
                                 z3="-1.136002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.544567"
                                 y3="-0.324511"
                                 z3="-0.34293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="3.868369"
                                 y3="-1.792928"
                                 z3="-0.441922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-4.049042"
                                 y3="1.328138"
                                 z3="-0.055308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.258285"
                                 y3="0.855398"
                                 z3="-0.038453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.736803"
                                 y3="0.527257"
                                 z3="0.081042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.170931"
                                 y3="0.388746"
                                 z3="0.510078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.914434"
                                 y3="-0.395892"
                                 z3="-0.180056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.626501"
                                 y3="-0.994923"
                                 z3="0.55686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.72784"
                                 y3="-0.823233"
                                 z3="0.101662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.232751"
                                 y3="-0.739095"
                                 z3="0.446146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.752081"
                                 y3="0.591678"
                                 z3="0.351414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="5.012913"
                                 y3="1.530717"
                                 z3="1.064361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.124233"
                                 y3="-2.389093"
                                 z3="0.904799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.514822"
                                 y3="0.08349"
                                 z3="0.288887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.719783"
                                 y3="1.532119"
                                 z3="-0.148049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.48691"
                                 y3="-1.678954"
                                 z3="-0.622621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="6.186246"
                                 y3="-1.2188"
                                 z3="0.156202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.589293"
                                 y3="2.450397"
                                 z3="-0.045221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.315601"
                                 y3="-3.283858"
                                 z3="-0.350949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-6.02211"
                                 y3="-0.057785"
                                 z3="0.376652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-3.267666"
                                 y3="3.837553"
                                 z3="-0.746956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.127288"
                                 y3="1.655521"
                                 z3="-0.797298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.094179"
                                 y3="1.290055"
                                 z3="0.922069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.138901"
                                 y3="-1.111492"
                                 z3="-0.860779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.522366"
                                 y3="-1.546859"
                                 z3="0.659036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.333392"
                                 y3="1.55623"
                                 z3="0.660166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.843783"
                                 y3="1.144538"
                                 z3="1.684566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.385016"
                                 y3="2.139827"
                                 z3="1.742487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.399148"
                                 y3="-2.879487"
                                 z3="1.582337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.080747"
                                 y3="-2.33018"
                                 z3="1.456543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.261334"
                                 y3="-2.689125"
                                 z3="-0.747198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="6.329478"
                                 y3="-2.165983"
                                 z3="0.713102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="6.607092"
                                 y3="-1.363327"
                                 z3="-0.858801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="6.790147"
                                 y3="-0.44616"
                                 z3="0.654524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.256742"
                                 y3="1.884989"
                                 z3="-0.72106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.777093"
                                 y3="2.877636"
                                 z3="-0.660711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="6.167923"
                                 y3="3.285736"
                                 z3="0.391218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-5.042043"
                                 y3="-2.836637"
                                 z3="-1.053836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-4.684848"
                                 y3="-4.286469"
                                 z3="-0.067477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-3.360558"
                                 y3="-3.409839"
                                 z3="-0.891863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-6.493049"
                                 y3="0.873279"
                                 z3="0.025699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-6.394018"
                                 y3="-0.899418"
                                 z3="-0.235924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-6.351066"
                                 y3="-0.24274"
                                 z3="1.417497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-2.68563"
                                 y3="4.739199"
                                 z3="-0.989721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-3.900886"
                                 y3="3.999134"
                                 z3="0.142029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-3.912669"
                                 y3="3.54079"
                                 z3="-1.591716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a26" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a33" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                           <bond atomRefs2="a22 a43" order="S"/>
                           <bond atomRefs2="a23 a48" order="S"/>
                           <bond atomRefs2="a23 a47" order="S"/>
                           <bond atomRefs2="a23 a46" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 25 N 3 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">290.21149999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H25N3O2/c1-6-13-8-15(18(23-5)21-12(13)4)10-19-16-9-14(7-2)11(3)20-17(16)22/h8-9,19-20H,6-7,10H2,1-5H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,20,19,22,23,15,14,12,13,6,11,16,10,8,7,9,18,17,3,4,5,2,1/CRV:8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,22.1/rA:48OO1NNN2CC3C3C3C3C3C3C3CCC3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;;s3;;s4s8;s7s10;s8s9;s8;s10;s5s10;s1s5s7;s2s4s9;s11;s14;s15;s16;s1;s6;s6;s3;s12;s13;s14;s14;s15;s15;s4;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4318622 0.1086471 0.0900299</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= 17766 NPrTT= 89811 LenC2= 14324 LenP2D= 43595.</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= 280 RedAO= T EigKep= 9.20D-04 NBF= 280</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280</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= 268 268 268 268 268 MxSgAt= 48 MxSgA2= 48.</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">-1013.84094027390</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1013.79039220111</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.050548072790</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1014.09624535271</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.305853151599</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1014.02663543254</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.069609920169</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1014.26912304339</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.242487610848</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1014.30752543840</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.038402395018</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1014.31322418145</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005698743049</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1014.31479003644</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001565854983</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1014.31488432928</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000094292848</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1014.31489035500</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006025717</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1014.31499378518</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000103430180</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1014.31499347159</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000313594</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1014.31499417918</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000707595</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1014.31499426187</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000082693</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1014.31499428133</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000019457</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1014.31499428200</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000665</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1014.31499428228</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000283</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1014.31499428232</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000038</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">-1014.31499428</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.009273726657e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.061341192113e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.188152796246e+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=785189024.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      257674 IEndB=      257674 NGot=   939524096 MDV=   165428953</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   165428953 LenY=   165350112</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=  39340 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=    48.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     49 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=111111111111111111111111111111111111111111111111</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= 939523332 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=784945502.</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= 39340 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 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 0 Test12= 1.66D-14 1.00D-09 XBig12= 7.31D+02 1.81D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 144 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 1 Test12= 1.66D-14 1.00D-09 XBig12= 3.31D+02 3.82D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 2 Test12= 1.66D-14 1.00D-09 XBig12= 7.21D-01 4.93D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 3 Test12= 1.66D-14 1.00D-09 XBig12= 4.43D-04 2.09D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 4 Test12= 1.66D-14 1.00D-09 XBig12= 2.94D-08 1.20D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">6 vectors produced by pass 5 Test12= 1.66D-14 1.00D-09 XBig12= 3.49D-12 2.19D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.66D-14 1.00D-09 XBig12= 9.75D-16 1.91D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.49D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 665 with 147 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 241.29 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">331.245 11.953 252.840 9.154 3.160 139.773</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">570.347 43.136 476.326 37.675 21.767 244.484</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">PT4659.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Jun  7 21:38:31 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="85">-18.79022 -18.71726 -14.04197 -14.00605 -13.99100 -9.98643 -9.98372 -9.94358 -9.94161 -9.94038 -9.93860 -9.93586 -9.91988 -9.91126 -9.91006 -9.90716 -9.90659 -9.90101 -9.90027 -9.89680 -9.88784 -9.88554 -9.88523 -0.97159 -0.93378 -0.86173 -0.85827 -0.84952 -0.74704 -0.73857 -0.72865 -0.70054 -0.67872 -0.67265 -0.65782 -0.64340 -0.61658 -0.59999 -0.57593 -0.57199 -0.56571 -0.55073 -0.52548 -0.52101 -0.48748 -0.47384 -0.46236 -0.45435 -0.43499 -0.41360 -0.41088 -0.40723 -0.40067 -0.39830 -0.39114 -0.38674 -0.38355 -0.38139 -0.37524 -0.37216 -0.36234 -0.36194 -0.35910 -0.35326 -0.34763 -0.34024 -0.33766 -0.33188 -0.32919 -0.32526 -0.32204 -0.30663 -0.30053 -0.29606 -0.29515 -0.28809 -0.27846 -0.26775 -0.26689 -0.24220 -0.21021 -0.20743 -0.19796 -0.19142 -0.14945</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="195">-0.04923 -0.04428 -0.03108 -0.00857 0.04968 0.05985 0.07699 0.08136 0.08477 0.08842 0.09606 0.10182 0.10365 0.10426 0.10914 0.11239 0.11983 0.12690 0.12852 0.13672 0.14284 0.14660 0.14896 0.15228 0.15660 0.16152 0.16452 0.16900 0.17242 0.17364 0.17510 0.17877 0.18084 0.18209 0.19085 0.19473 0.19754 0.20143 0.20365 0.21171 0.21860 0.22036 0.22736 0.23216 0.23827 0.24276 0.24800 0.25336 0.25785 0.25971 0.26160 0.26645 0.26972 0.27207 0.27528 0.27950 0.28698 0.29327 0.29875 0.30423 0.31397 0.31618 0.32070 0.32454 0.33452 0.33773 0.34171 0.34281 0.34744 0.35828 0.36444 0.36777 0.38107 0.38229 0.38666 0.39411 0.40235 0.40450 0.41289 0.41428 0.42061 0.42769 0.42931 0.43461 0.44060 0.44412 0.44893 0.45864 0.46437 0.47483 0.48837 0.49135 0.51256 0.51893 0.53305 0.53707 0.54254 0.55162 0.56375 0.56950 0.58507 0.59753 0.60323 0.62412 0.63445 0.63663 0.65375 0.66109 0.69029 0.70522 0.71520 0.73356 0.74324 0.76780 0.78359 0.80086 0.81289 0.81779 0.82714 0.83876 0.85515 0.86761 0.87813 0.88160 0.90313 0.92443 0.93556 0.93972 0.94750 0.95612 0.96826 0.98211 1.00906 1.01782 1.02305 1.02983 1.04377 1.05415 1.06344 1.06635 1.07247 1.07807 1.08550 1.08915 1.09031 1.09370 1.10024 1.10862 1.11577 1.12061 1.13092 1.13998 1.14838 1.15865 1.17601 1.18469 1.18758 1.21222 1.22525 1.24534 1.28375 1.30193 1.35162 1.37805 1.40074 1.40330 1.40386 1.43415 1.46911 1.57331 1.74292 1.78663 22.32378 22.35437 22.51220 22.52413 22.52701 22.58911 22.58988 22.59935 22.62049 22.62485 22.63336 22.65489 22.65614 22.66387 22.69329 22.71117 22.77962 22.78152 31.48422 31.55853 31.56196 41.56068 41.59399</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="48">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="48">O O N N 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 H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="48">-0.278492 -0.320297 -0.419421 -0.367979 -0.054303 -0.478805 0.319272 0.372658 0.279708 0.390430 0.176536 -0.491301 -0.429754 -0.552891 -0.547789 -0.005898 -0.065000 -0.032124 -0.803888 -0.680662 -0.680988 -0.789750 -0.507672 0.255950 0.224412 0.338090 0.278819 0.242849 0.201332 0.213377 0.216367 0.213469 0.326122 0.234755 0.241010 0.248692 0.219072 0.227169 0.216215 0.215365 0.220103 0.230953 0.251284 0.226820 0.231658 0.225169 0.235148 0.234209</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="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="23">O O N N 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="23">-0.278492 -0.320297 -0.081331 -0.041857 -0.054303 0.001557 0.319272 0.372658 0.279708 0.390430 0.176536 -0.212482 -0.186905 -0.138181 -0.117953 -0.005898 -0.065000 -0.032124 -0.079431 -0.018206 -0.014566 -0.079988 0.186854</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">5.09521553e-01 5.55341966e-01 5.49593961e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.31244699e+02 1.19534056e+01 2.52840060e+02 9.15417602e+00 3.16016177e+00 1.39772530e+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">-8.8019 -0.0006 0.0005 0.0006 0.6663 4.5261 10.7386 22.4168 31.6953</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="138">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="138">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="138">9.8931 22.3084 31.6816 47.4222 58.8932 68.2976 74.5471 78.6212 103.2995 118.1359 124.8359 130.8284 144.2288 157.6888 160.6657 168.5440 204.5917 207.9666 211.2333 229.0079 242.3692 274.4102 289.5773 310.3556 317.5433 343.8528 363.3864 376.9644 415.8407 429.3375 431.5858 461.6027 469.6838 498.4951 512.6812 549.8067 587.8661 592.0635 608.0776 648.8770 657.4987 667.7480 698.9770 704.6385 718.5655 720.5134 762.2832 764.9990 782.0011 783.6261 825.3401 849.1893 875.6831 932.0951 944.8207 962.7364 975.7807 986.8377 995.1011 1009.8328 1037.3497 1037.9493 1053.6330 1055.2401 1064.0018 1064.7303 1078.1840 1110.9501 1114.2667 1152.9825 1161.5982 1176.3578 1211.4418 1222.2740 1231.9503 1237.1143 1254.7400 1257.6691 1282.5104 1291.8246 1309.4963 1311.3644 1317.8573 1339.1271 1360.4706 1376.6954 1386.3415 1391.5500 1393.3625 1396.0127 1402.0326 1425.1330 1428.3769 1447.7360 1451.0652 1461.8073 1466.6213 1468.3808 1469.2131 1470.5255 1471.2145 1474.0204 1479.4911 1482.6929 1485.6749 1491.8148 1497.8862 1502.5409 1561.1085 1595.1606 1599.9254 1605.4561 1634.6110 2938.3187 2962.8758 2972.3018 2977.2416 2979.2831 2980.5911 2989.3023 2990.8532 2996.3667 3028.2982 3034.6948 3040.9782 3056.0566 3074.1244 3077.8783 3081.4686 3084.5702 3095.8494 3112.6842 3113.8435 3130.0570 3131.0757 3133.5370 3486.9575 3509.1452</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="138">4.5123 3.7493 3.9535 1.9621 2.6969 2.0420 1.7997 3.4366 4.2238 1.7026 1.6710 2.2787 3.2705 1.6957 1.8401 3.3190 1.7452 2.3162 1.1320 2.6543 4.0638 3.1289 3.6917 2.0939 3.1996 2.3012 4.5165 3.5031 5.5657 3.2731 4.5050 4.5693 4.4925 4.4540 4.6225 4.2633 1.7341 4.0586 1.7756 4.6243 4.5520 4.3142 5.0835 5.5832 1.6176 4.1186 3.1025 4.8598 1.2696 1.2327 2.9238 1.4737 2.9005 1.3460 3.2522 2.0874 3.1072 1.9783 1.7197 1.7389 1.4614 1.5619 1.7666 1.4943 2.0963 1.8788 3.9437 3.0564 1.2916 1.5473 3.3923 3.1362 1.5682 1.6783 1.5487 1.3824 1.4447 1.4361 2.4126 3.7833 1.4704 1.5962 1.7269 3.7961 2.0091 1.8655 1.2243 2.0726 1.3359 1.8702 1.2447 1.8972 3.3393 1.0783 1.8826 1.1098 1.1122 1.0454 1.1011 1.0778 1.0487 1.0504 1.0543 1.0478 1.1004 1.0968 1.1162 1.8998 7.6874 6.6419 5.7174 4.3228 7.2349 1.0583 1.0406 1.1003 1.0350 1.0389 1.0351 1.0607 1.0607 1.0291 1.0981 1.1006 1.1005 1.0960 1.0999 1.1000 1.1009 1.1010 1.1040 1.0934 1.0980 1.0914 1.0905 1.1046 1.0761 1.0764</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="138">0.0003 0.0011 0.0023 0.0026 0.0055 0.0056 0.0059 0.0125 0.0266 0.0140 0.0153 0.0230 0.0401 0.0248 0.0280 0.0556 0.0430 0.0590 0.0298 0.0820 0.1406 0.1388 0.1824 0.1188 0.1901 0.1603 0.3514 0.2933 0.5671 0.3555 0.4944 0.5736 0.5839 0.6521 0.7159 0.7593 0.3531 0.8382 0.3868 1.1471 1.1594 1.1334 1.4633 1.6333 0.4921 1.2597 1.0622 1.6757 0.4574 0.4460 1.1735 0.6261 1.3104 0.6890 1.7105 1.1399 1.7431 1.1351 1.0033 1.0448 0.9266 0.9914 1.1555 0.9804 1.3983 1.2549 2.7011 2.2226 0.9448 1.2119 2.6969 2.5570 1.3560 1.4773 1.3849 1.2465 1.3401 1.3383 2.3380 3.7199 1.4856 1.6172 1.7670 4.0108 2.1910 2.0832 1.3863 2.3646 1.5281 2.1474 1.4416 2.2702 4.0141 1.3316 2.3355 1.3972 1.4095 1.3280 1.4004 1.3731 1.3374 1.3446 1.3596 1.3572 1.4311 1.4381 1.4756 2.5270 11.0382 9.9576 8.6228 6.5647 11.3897 5.3833 5.3821 5.7271 5.4053 5.4331 5.4181 5.5846 5.5902 5.4440 5.9334 5.9720 5.9962 6.0311 6.1239 6.1397 6.1589 6.1723 6.2343 6.2415 6.2724 6.3002 6.2988 6.3905 7.7087 7.8099</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="138">0.9226 0.1407 0.3886 0.0489 1.0028 1.7706 0.0275 1.6630 1.0548 1.2051 1.4135 7.2132 1.6419 7.3015 2.2282 1.5240 0.8901 0.9159 0.0205 2.4517 0.2420 0.4587 1.2644 0.5585 0.9367 0.0410 4.0771 13.5517 7.4886 7.2679 5.6362 3.2343 1.1972 6.9916 15.9612 2.0289 55.0821 15.7923 43.3694 7.2270 5.0669 3.3623 4.5836 1.5690 46.4402 4.9515 43.6852 4.7030 5.6857 1.3573 11.6376 28.9137 3.4332 10.6597 23.0296 7.8066 21.0129 5.1791 7.2366 24.4888 5.3771 5.7113 7.5022 0.8459 9.9462 5.8437 36.9526 18.2709 0.8559 33.2755 8.6159 24.6784 2.6513 2.1517 31.7153 3.3303 30.7380 3.6897 17.3777 70.2437 14.7183 7.4656 14.2290 18.4841 66.8719 4.7476 12.8460 85.9909 51.3461 16.5982 0.8121 38.7231 14.2189 21.1100 158.1731 22.3625 8.9123 10.3242 29.7151 10.0823 15.8234 7.6126 9.9354 7.0662 57.1756 12.8061 37.6821 150.6272 64.9602 500.4683 103.3848 59.4311 135.8011 23.9227 75.1576 19.8027 42.3543 20.5404 41.9754 37.9010 39.7497 60.3842 21.3111 11.3248 8.6734 18.7407 61.5785 54.1353 45.1845 45.4660 31.4137 13.4984 11.7987 5.6046 27.6409 24.6279 50.2544 33.8638</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="48">8 8 7 7 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 1 1 1 1</array>
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                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a21 a40" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a23 a48" order="S"/>
                  <bond atomRefs2="a23 a47" order="S"/>
                  <bond atomRefs2="a23 a46" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">290.21149999999983</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C18H25N3O2/c1-6-13-8-15(18(23-5)21-12(13)4)10-19-16-9-14(7-2)11(3)20-17(16)22/h8-9,19-20H,6-7,10H2,1-5H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,20,19,22,23,15,14,12,13,6,11,16,10,8,7,9,18,17,3,4,5,2,1/CRV:8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,22.1/rA:48OO1NNN2CC3C3C3C3C3C3C3CCC3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;;s3;;s4s8;s7s10;s8s9;s8;s10;s5s10;s1s5s7;s2s4s9;s11;s14;s15;s16;s1;s6;s6;s3;s12;s13;s14;s14;s15;s15;s4;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
