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        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        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 16</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-ESTREMERA</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">ALCAMI</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">Optimization Tebufenozide CONF25 gas</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G16RevC.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">5-Aug-2024</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 16</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">3-Jul-2019</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G16RevC.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:nactiveatoms">
                  <scalar dataType="xsd:integer">54</scalar>
               </parameter>
               <parameter dictRef="cc:natoms">
                  <scalar dataType="xsd:integer">54</scalar>
               </parameter>
               <parameter dictRef="cc:betae">
                  <scalar dataType="xsd:integer">95</scalar>
               </parameter>
               <parameter dictRef="cc:alphae">
                  <scalar dataType="xsd:integer">95</scalar>
               </parameter>
               <parameter dictRef="cc:basiscount">
                  <scalar dataType="xsd:integer">740</scalar>
               </parameter>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(5D, 7F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">6-311+G(d,p)</scalar>
               </parameter>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">156</scalar>
               </parameter>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">156</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C22H28N2O2)]</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C22H28N2O2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RB3LYP</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">6-311+G(d,p)</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">B3LYP</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">6-311+G(d,p)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">EmpiricalDispersion=gd3</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq</scalar>
               </parameter>
            </parameterList>
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                        y3="-3.13242"
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                        y3="-3.77702"
                        z3="-1.70635"/>
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                        z3="-2.56894"/>
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               <bondArray/>
               <formula concise="C22H28N2O2"/>
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               <list cmlx:templateRef="charge">
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                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
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                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;3;4;1;2;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/rA:54nO0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.5798,-1.52,.4043;-.9817,.9725,-1.9929;-2.3636,.4023,.3292;-1.0895,.887,.2671;-3.52,1.3433,.2917;-4.3695,1.0823,-.9531;-4.3492,1.1844,1.5689;-2.9985,2.7772,.2304;-2.5094,-.962,.3729;-1.2193,-1.7314,.4345;-.4248,1.0177,-.9201;-.7035,-2.0844,1.6772;-.5664,-2.1171,-.724;1.042,1.2281,-.7784;.4783,-2.8078,1.7708;.6259,-2.8335,-.655;1.1314,-3.1677,.5941;1.7898,.5712,.1941;1.6937,2.0436,-1.6984;3.8182,1.588,-.6396;1.059,-3.1723,3.1067;1.3489,-3.2077,-1.9145;3.1625,.7505,.256;3.0613,2.2292,-1.6183;5.298,1.8261,-.5367;5.6198,3.0623,.3006;-3.7553,1.1472,-1.8503;-4.8453,.1056,-.9263;-5.1569,1.8349,-1.0224;-4.7835,.192,1.6559;-5.1665,1.907,1.5684;-3.7408,1.376,2.4549;-2.4392,2.9767,-.6826;-3.8568,3.4494,.2393;-2.3764,3.0375,1.0875;-.5928,.9997,1.1363;-1.2336,-1.8014,2.5801;-.9735,-1.8429,-1.6899;2.0582,-3.728,.6557;1.3184,-.1278,.8753;1.1214,2.5285,-2.4782;.3089,-3.1324,3.8956;1.4774,-4.1786,3.0993;1.8647,-2.4911,3.3883;1.6379,-2.3175,-2.4748;2.2536,-3.777,-1.7064;.7194,-3.8117,-2.5689;3.7341,.2167,1.0058;3.5549,2.8741,-2.3359;5.783,.9514,-.0979;5.7228,1.9432,-1.5364;5.1766,3.9584,-.1338;6.6964,3.2203,.368;5.2306,2.962,1.314;</scalar>
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            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g16</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6437823/Gau-3682885.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6437823/"</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=opt-b3lyp-pople.chk</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3</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=2,8=2,9=2,10=2,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7//1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
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                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3</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//1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,19=2,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
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               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">Optimization Tebufenozide CONF25 gas</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="54">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="54">16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                            dataType="xsd:double"
                            dictRef="x:x"
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                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
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                            dataType="xsd:double"
                            dictRef="x:x"
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                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /usr/local/gaussian/gaussian16/g16/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="55">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 R50 R51 R52 R53 R54 R55</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="55">1 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 10 10 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 20 20 21 21 21 22 22 22 23 24 25 25 25 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="55">9 11 4 5 9 11 36 6 7 8 27 28 29 30 31 32 33 34 35 10 12 13 14 15 37 16 38 18 19 17 21 17 22 39 23 40 24 41 23 24 25 42 43 44 45 46 47 48 49 26 50 51 52 53 54</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="55">1.2076 1.2097 1.3646 1.4913 1.3728 1.3669 1.0074 1.5294 1.531 1.5271 1.0893 1.0867 1.0914 1.0867 1.091 1.0918 1.0891 1.0903 1.0905 1.5033 1.391 1.3845 1.4885 1.3889 1.0846 1.3927 1.0835 1.3917 1.3914 1.393 1.5016 1.3883 1.4997 1.0848 1.3857 1.0838 1.3825 1.082 1.3905 1.3936 1.5024 1.0892 1.0898 1.092 1.0909 1.0891 1.0906 1.0835 1.0837 1.5273 1.0923 1.0925 1.0901 1.0902 1.0902</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="55">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="96">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="96">4 4 5 3 3 11 3 3 3 6 6 7 5 5 5 27 27 28 5 5 5 30 30 31 5 5 5 33 33 34 1 1 3 9 9 12 2 2 4 10 10 15 10 10 16 11 11 18 12 12 17 13 13 17 15 15 16 14 14 23 14 14 24 23 23 24 15 15 15 42 42 43 16 16 16 45 45 46 18 18 20 19 19 20 20 20 20 26 26 50 25 25 25 52 52 53</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="96">3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="96">5 9 9 11 36 36 6 7 8 7 8 8 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 3 10 10 12 13 13 4 14 14 15 37 37 16 38 38 18 19 19 17 21 21 17 22 22 16 39 39 23 40 40 24 41 41 24 25 25 42 43 44 43 44 44 45 46 47 46 47 47 20 48 48 20 49 49 26 50 51 50 51 51 52 53 54 53 54 54</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="96">119.9227 116.9704 123.0584 121.8419 117.4408 119.9251 110.0956 109.4797 109.1845 111.1269 108.497 108.4124 110.3084 112.1144 109.5595 108.701 108.2636 107.7858 112.2081 109.6754 110.9146 107.7913 108.5417 107.55 112.3958 108.0445 112.7957 107.3467 108.7968 107.1856 123.6532 121.5464 114.7586 118.988 120.8615 120.1288 122.877 122.9149 114.2073 120.5267 119.7598 119.7105 120.3684 119.884 119.7352 121.9589 118.777 119.1472 118.4564 121.0314 120.5003 118.6905 119.9647 121.3362 121.8139 119.0778 119.1078 120.1595 120.6576 119.0938 120.2473 119.4358 120.3166 118.2562 121.0539 120.6715 111.6602 111.4977 111.3029 107.6473 107.3677 107.1304 110.8227 111.7428 111.3398 107.7377 107.2583 107.7398 121.0851 119.3247 119.5837 121.0752 119.4824 119.4379 111.9255 109.7508 109.7152 109.5347 109.4496 106.3058 111.1694 111.059 111.097 107.8779 107.5118 107.9667</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="96">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="128">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="128">5 5 9 9 4 4 4 9 9 9 4 4 5 5 3 3 36 36 3 3 3 7 7 7 8 8 8 3 3 3 6 6 6 8 8 8 3 3 3 6 6 6 7 7 7 1 1 3 3 9 9 13 13 9 9 12 12 2 2 4 4 10 10 37 37 10 10 38 38 11 11 19 19 11 11 18 18 12 12 21 21 12 12 12 17 17 17 13 13 22 22 13 13 13 17 17 17 14 14 40 40 14 14 41 41 24 24 25 25 23 23 25 25 23 23 23 24 24 24 20 20 20 50 50 50 51 51 51</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="128">3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 25 25 25 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="128">4 4 4 4 5 5 5 5 5 5 9 9 9 9 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 17 17 17 17 21 21 21 21 21 21 17 17 17 17 22 22 22 22 22 22 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="128">11 36 11 36 6 7 8 6 7 8 1 10 1 10 2 14 2 14 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 12 13 12 13 15 37 15 37 16 38 16 38 18 19 18 19 17 21 17 21 17 22 17 22 23 40 23 40 24 41 24 41 16 39 16 39 42 43 44 42 43 44 15 39 15 39 45 46 47 45 46 47 20 48 20 48 20 49 20 49 18 48 18 48 19 49 19 49 26 50 51 26 50 51 52 53 54 52 53 54 52 53 54</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="128">-92.4652 97.7435 85.0796 -84.7117 117.0969 -120.4563 -1.9143 -60.2922 62.1546 -179.3034 -178.5772 3.7461 -1.1162 -178.7929 14.9809 -165.3388 -175.4756 4.2047 -55.5547 65.738 -174.6399 -177.0246 -55.7319 63.8902 63.8759 -174.8314 -55.2093 -63.1413 177.0915 58.4407 58.6881 -61.0791 -179.7299 177.8382 58.071 -60.5797 63.7158 -178.0286 -59.7345 -56.2845 61.9711 -179.7348 -177.0778 -58.8221 59.4719 -84.9669 93.3415 92.7638 -88.9277 179.2899 -0.0776 0.9687 -178.3988 -179.7817 1.5031 -1.4925 179.7923 -142.0909 33.9425 38.2289 -145.7377 0.0695 178.8209 179.4374 -1.8113 0.9606 -177.99 179.6777 0.7271 177.2126 0.6749 1.1934 -175.3443 -178.1453 1.6832 -1.9984 177.8301 -0.6019 179.6561 -179.3601 0.8978 20.3828 140.8469 -99.5907 -160.8913 -40.4272 79.1352 0.092 179.834 179.0276 -1.2304 60.7254 -179.1031 -58.5732 -118.1969 1.9747 122.5046 0.3074 -178.7559 176.899 -2.1643 1.3232 -179.4522 -178.5038 0.7208 -0.9927 178.0681 177.4577 -3.4815 0.1784 -179.0465 -178.2782 2.4969 -92.9667 28.8702 145.3291 85.4463 -152.7168 -36.2578 -60.0165 179.8591 59.6709 178.0226 57.8982 -62.29 61.8401 -58.2843 -178.4725</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="128">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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>
               <module cmlx:templateRef="l301.basis" dictRef="g:primbasis">
                  <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>
                  <list cmlx:templateRef="symmadaptcart">
                     <array dataType="xsd:integer" dictRef="cc:adapted" size="1">766</array>
                     <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                  </list>
                  <list cmlx:templateRef="symmadapt">
                     <array dataType="xsd:integer" dictRef="cc:adapted" size="1">740</array>
                     <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                  </list>
                  <scalar dataType="xsd:integer" dictRef="g:primbasis">1160</scalar>
                  <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">766</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener">2415.9731297437</scalar>
                  <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor=  402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX=  0.200000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  0.800000  0.720000  1.000000  0.810000 ScalE2=  1.000000  1.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=131</scalar>
               </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">One-electron integral symmetry used in STVInt</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 740 RedAO= T EigKep= 1.89D-06 NBF= 740</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 734 1.00D-06 EigRej= 9.52D-07 NBFU= 734</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</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 45 out of a maximum of 289</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="156">0.00021 0.00032 0.00067 0.00117 0.00360 0.00372 0.00403 0.00426 0.00446 0.00888 0.00970 0.01174 0.01526 0.01603 0.01698 0.01833 0.01849 0.01948 0.02099 0.02191 0.02202 0.02213 0.02233 0.02242 0.02246 0.02250 0.02253 0.02264 0.02277 0.02321 0.02449 0.02928 0.03794 0.04186 0.04919 0.05032 0.05385 0.05465 0.05472 0.05535 0.05553 0.05596 0.05615 0.05758 0.05836 0.05868 0.06318 0.06893 0.07048 0.07167 0.07275 0.07339 0.09284 0.12813 0.14340 0.14693 0.15287 0.15638 0.15693 0.15899 0.15925 0.15982 0.15988 0.15994 0.15995 0.15999 0.15999 0.16000 0.16001 0.16003 0.16005 0.16006 0.16010 0.16017 0.16023 0.16028 0.16038 0.16087 0.16143 0.16314 0.16473 0.18222 0.20621 0.21764 0.22023 0.22074 0.22926 0.23128 0.23387 0.23507 0.23752 0.23920 0.24469 0.24613 0.24968 0.25151 0.25327 0.26299 0.28567 0.28961 0.29438 0.29644 0.30308 0.31787 0.32220 0.32346 0.32564 0.32840 0.34211 0.34522 0.34554 0.34609 0.34620 0.34662 0.34701 0.34730 0.34743 0.34755 0.34773 0.34793 0.34797 0.34843 0.34860 0.34904 0.34946 0.35001 0.35145 0.35402 0.35481 0.35504 0.35527 0.35549 0.35569 0.35605 0.35662 0.35826 0.36585 0.40434 0.43124 0.43150 0.43176 0.43315 0.46466 0.46629 0.47112 0.47252 0.47416 0.47579 0.48213 0.48236 0.50020 0.50322 0.52139 0.80311 0.99124 1.01116</array>
                  </module>
                  <module cmlx:templateRef="rfo">
                     <list cmlx:templateRef="rfo">
                        <scalar dataType="xsd:double" dictRef="g:lambda">-1.00480282e-09</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="279">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 R50 R51 R52 R53 R54 R55 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128</array>
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                  <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">0.000005 0.000001 0.001260 0.000199</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 YES YES</array>
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                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.383161e-09</scalar>
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                  <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>
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                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="55">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 R50 R51 R52 R53 R54 R55</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="55">1 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 10 10 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 20 20 21 21 21 22 22 22 23 24 25 25 25 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="55">9 11 4 5 9 11 36 6 7 8 27 28 29 30 31 32 33 34 35 10 12 13 14 15 37 16 38 18 19 17 21 17 22 39 23 40 24 41 23 24 25 42 43 44 45 46 47 48 49 26 50 51 52 53 54</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="55">1.2181 1.2187 1.3862 1.5132 1.3845 1.3786 1.0088 1.5375 1.5384 1.5336 1.0915 1.0891 1.0936 1.0886 1.0934 1.0941 1.0906 1.0923 1.0923 1.5101 1.3949 1.3935 1.4946 1.3981 1.0856 1.397 1.0844 1.3996 1.398 1.3982 1.5097 1.3978 1.5083 1.0863 1.3918 1.0843 1.3893 1.0835 1.3988 1.4011 1.5107 1.0927 1.0953 1.0927 1.0957 1.0923 1.0924 1.0853 1.0854 1.5392 1.0946 1.0946 1.0934 1.0934 1.0934</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="55">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="96">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="96">4 4 5 3 3 11 3 3 3 6 6 7 5 5 5 27 27 28 5 5 5 30 30 31 5 5 5 33 33 34 1 1 3 9 9 12 2 2 4 10 10 15 10 10 16 11 11 18 12 12 17 13 13 17 15 15 16 14 14 23 14 14 24 23 23 24 15 15 15 42 42 43 16 16 16 45 45 46 18 18 20 19 19 20 20 20 20 26 26 50 25 25 25 52 52 53</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="96">3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="96">5 9 9 11 36 36 6 7 8 7 8 8 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 3 10 10 12 13 13 4 14 14 15 37 37 16 38 38 18 19 19 17 21 21 17 22 22 16 39 39 23 40 40 24 41 41 24 25 25 42 43 44 43 44 44 45 46 47 46 47 47 20 48 48 20 49 49 26 50 51 50 51 51 52 53 54 53 54 54</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="96">119.7557 117.2166 122.9216 121.7518 116.6722 119.9838 108.8909 108.9284 108.9052 111.5456 109.2582 109.2708 109.6832 111.1051 109.3972 109.1587 108.9618 108.4964 111.2377 109.4395 110.4767 108.6011 108.9255 108.0847 111.5058 108.0579 111.9771 108.1566 109.0658 107.937 122.9716 121.6597 115.3415 119.1993 120.5244 120.2729 122.2012 123.2002 114.5985 120.4083 119.6535 119.9371 120.3491 119.6388 119.9651 121.9564 118.6093 119.2853 118.483 120.6905 120.8092 118.6323 120.273 121.0226 121.8382 119.0825 119.0791 120.0534 120.4621 119.3757 120.2063 118.854 120.9365 118.2781 120.8981 120.8027 111.525 110.6174 111.4896 107.3627 108.2192 107.4394 110.1178 111.6412 111.3924 107.792 107.3744 108.357 121.1065 119.3606 119.5252 121.0466 119.5628 119.3866 112.1417 109.5454 109.5313 109.3971 109.3802 106.6942 110.8285 110.9546 110.8161 108.1993 107.706 108.2158</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="96">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="127">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="127">5 5 9 9 4 4 4 9 9 9 4 4 5 5 3 3 36 36 3 3 3 7 7 7 8 8 8 3 3 3 6 6 6 8 8 8 3 3 3 6 6 6 7 7 7 1 1 3 3 9 9 13 13 9 9 12 12 2 2 4 4 10 10 37 37 10 10 38 38 11 11 19 19 11 11 18 18 12 12 21 21 12 12 12 17 17 17 13 13 22 22 13 13 13 17 17 17 14 14 40 40 14 14 41 41 24 24 25 25 23 23 25 25 23 23 23 24 24 24 20 20 20 50 50 50 51 51</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="127">3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 25 25 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="127">4 4 4 4 5 5 5 5 5 5 9 9 9 9 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 17 17 17 17 21 21 21 21 21 21 17 17 17 17 22 22 22 22 22 22 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="127">11 36 11 36 6 7 8 6 7 8 1 10 1 10 2 14 2 14 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 12 13 12 13 15 37 15 37 16 38 16 38 18 19 18 19 17 21 17 21 17 22 17 22 23 40 23 40 24 41 24 41 16 39 16 39 42 43 44 42 43 44 15 39 15 39 45 46 47 45 46 47 20 48 20 48 20 49 20 49 18 48 18 48 19 49 19 49 26 50 51 26 50 51 52 53 54 52 53 54 52 53</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="127">-88.5918 105.809 87.7722 -77.827 116.6603 -121.4903 -2.3965 -59.4874 62.362 -178.5442 179.0939 0.9637 -4.6668 177.203 16.9839 -163.0475 -177.8831 2.0855 -57.5164 63.2596 -176.9769 -177.7628 -56.9869 62.7766 61.3196 -177.9044 -58.1409 -61.3608 178.6348 59.7412 58.8636 -61.1408 179.9656 179.7738 59.7693 -59.1242 62.3598 -178.9055 -60.1623 -56.4672 62.2674 -178.9894 -178.7603 -60.0257 58.7176 -79.8575 99.4706 98.2996 -82.3723 -179.9972 0.3852 0.673 -178.9446 179.222 1.7145 -1.4571 -178.9646 -141.5714 33.9567 38.4603 -146.0115 0.4026 -178.0982 -179.9809 1.5183 1.1332 -175.8114 178.6326 1.688 176.4353 0.2504 0.9365 -175.2484 -177.4068 1.9501 -1.7567 177.6002 -0.7211 179.1015 177.7778 -2.3996 -30.5176 88.8974 -151.6142 151.0166 -89.5683 29.92 -0.0411 -179.8637 176.8796 -2.943 82.3611 -157.9409 -36.6543 -94.5094 25.1886 146.4752 0.4351 -178.5483 176.6615 -2.322 1.225 -179.5057 -178.1183 1.151 -0.9724 178.0094 177.3682 -3.65 0.1423 -179.1283 -178.1999 2.5295 -89.8777 31.7862 148.4897 88.4209 -149.9152 -33.2117 -59.678 -179.9108 59.8439 178.5733 58.3405 -61.9049 62.0411 -58.1917</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="127">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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>
                  <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="l301">
                  <module cmlx:templateRef="l301.dispersion">
                     <scalar dataType="xsd:string" dictRef="g:empdispersion">Grimme-D3</scalar>
                     <scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.0645940466</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C22H28N2O2</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="-3.848335"
                                 y3="0.853756"
                                 z3="0.231338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.611415"
                                 y3="-1.60148"
                                 z3="1.715809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-2.312996"
                                 y3="-0.745453"
                                 z3="-0.283963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.974453"
                                 y3="-0.968523"
                                 z3="-0.42765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-3.275746"
                                 y3="-1.874287"
                                 z3="-0.435219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-4.019197"
                                 y3="-2.110687"
                                 z3="0.880214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-4.252148"
                                 y3="-1.563608"
                                 z3="-1.572799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.507371"
                                 y3="-3.144697"
                                 z3="-0.79253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.699521"
                                 y3="0.528789"
                                 z3="0.050008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.578461"
                                 y3="1.527664"
                                 z3="0.124357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.173574"
                                 y3="-1.262249"
                                 z3="0.640405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.269025"
                                 y3="2.278994"
                                 z3="-1.004658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.882847"
                                 y3="1.728028"
                                 z3="1.304589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.283511"
                                 y3="-1.135888"
                                 z3="0.363684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.249283"
                                 y3="3.221184"
                                 z3="-0.967346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.150986"
                                 y3="2.659327"
                                 z3="1.363122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.452998"
                                 y3="3.392391"
                                 z3="0.223456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.795803"
                                 y3="-0.119451"
                                 z3="-0.437028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.162995"
                                 y3="-2.012769"
                                 z3="0.991119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.048585"
                                 y3="-0.893334"
                                 z3="-0.025496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="0.111688"
                                 y3="4.019833"
                                 z3="-2.186585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">324.24759999999975</scalar>
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                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;3;4;1;2;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/rA:54nO0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.8483,.8538,.2313;-.6114,-1.6015,1.7158;-2.313,-.7455,-.284;-.9745,-.9685,-.4276;-3.2757,-1.8743,-.4352;-4.0192,-2.1107,.8802;-4.2521,-1.5636,-1.5728;-2.5074,-3.1447,-.7925;-2.6995,.5288,.05;-1.5785,1.5277,.1244;-.1736,-1.2622,.6404;-1.269,2.279,-1.0047;-.8828,1.728,1.3046;1.2835,-1.1359,.3637;-.2493,3.2212,-.9673;.151,2.6593,1.3631;.453,3.3924,.2235;1.7958,-.1195,-.437;2.163,-2.0128,.9911;4.0486,-.8933,-.0255;.1117,4.0198,-2.1866;.9281,2.8369,2.6334;3.1639,-.0025,-.6233;3.5254,-1.8982,.7859;5.5275,-.8005,-.2731;5.9693,-1.6951,-1.4295;-3.3105,-2.2784,1.6902;-4.6589,-1.273,1.1449;-4.6504,-2.9964,.7891;-4.8605,-.6876,-1.3642;-4.9253,-2.4094,-1.7204;-3.7182,-1.4002,-2.511;-1.8271,-3.4548,-.0005;-3.2305,-3.9484,-.9331;-1.945,-3.051,-1.7222;-.5619,-.7567,-1.3219;-1.8351,2.1354,-1.9186;-1.1294,1.1429,2.1826;1.2552,4.1216,.2622;1.1388,.6221,-.8765;1.7717,-2.7828,1.6428;-.7001,4.034,-2.9128;.3455,5.0534,-1.9322;.9894,3.6053,-2.6869;1.4272,1.9089,2.9156;1.6914,3.6075,2.535;.2764,3.1186,3.4613;3.5493,.806,-1.233;4.1985,-2.5934,1.2738;5.8017,.2349,-.487;6.0711,-1.0811,.632;5.7393,-2.7414,-1.228;7.0434,-1.6151,-1.5985;5.462,-1.42,-2.3545;</scalar>
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
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                  <module cmlx:templateRef="l601.state">
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">8.1696 5.4487 0.2930</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-2.8179 3.1719 -0.3539 8.1696 5.4487 0.2930</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">105.5727 -3.4714 -3.2150 11.6992 -55.0334 -10.5410 -7.1710 17.5192 -4.7166 -8.8684</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7991.5159 -4217.6738 -1525.2075 97.2019 25.5234 86.9678 -53.7632 5.1037 11.5279 -2025.5030 -1613.5233 -951.1245 -41.9263 50.5223 -14.7662</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C22H28N2O2</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="-3.860029"
                                 y3="0.947883"
                                 z3="0.189835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.652522"
                                 y3="-1.751767"
                                 z3="1.604498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-2.356045"
                                 y3="-0.698267"
                                 z3="-0.324165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.007162"
                                 y3="-0.964439"
                                 z3="-0.500463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-3.363786"
                                 y3="-1.821691"
                                 z3="-0.433784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-4.057886"
                                 y3="-2.002274"
                                 z3="0.926243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-4.373881"
                                 y3="-1.479591"
                                 z3="-1.542594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.627382"
                                 y3="-3.115639"
                                 z3="-0.801605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.705929"
                                 y3="0.595013"
                                 z3="0.024711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.555244"
                                 y3="1.565209"
                                 z3="0.147063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.198575"
                                 y3="-1.341052"
                                 z3="0.550676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.264217"
                                 y3="2.413916"
                                 z3="-0.921005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.800375"
                                 y3="1.623986"
                                 z3="1.316912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.266526"
                                 y3="-1.204279"
                                 z3="0.288621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.204593"
                                 y3="3.321879"
                                 z3="-0.834987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.273459"
                                 y3="2.511506"
                                 z3="1.420179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.555514"
                                 y3="3.350414"
                                 z3="0.338248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.792348"
                                 y3="-0.127521"
                                 z3="-0.434505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.139016"
                                 y3="-2.133006"
                                 z3="0.863734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.049478"
                                 y3="-0.939163"
                                 z3="-0.045014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="0.089436"
                                 y3="4.272763"
                                 z3="-1.970137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="1.147219"
                                 y3="2.508091"
                                 z3="2.649627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.169272"
                                 y3="0.000265"
                                 z3="-0.592034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="3.511088"
                                 y3="-2.006003"
                                 z3="0.686435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="5.539384"
                                 y3="-0.828398"
                                 z3="-0.268585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="5.993587"
                                 y3="-1.578903"
                                 z3="-1.533278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.311054"
                                 y3="-2.204265"
                                 z3="1.696205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.621707"
                                 y3="-1.111662"
                                 z3="1.200086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.749578"
                                 y3="-2.847633"
                                 z3="0.871612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.918807"
                                 y3="-0.566026"
                                 z3="-1.311427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.092113"
                                 y3="-2.297526"
                                 z3="-1.645543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.86192"
                                 y3="-1.354443"
                                 z3="-2.501428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.915535"
                                 y3="-3.404391"
                                 z3="-0.027526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.368906"
                                 y3="-3.912018"
                                 z3="-0.896288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.102069"
                                 y3="-3.03001"
                                 z3="-1.755401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.595153"
                                 y3="-0.659343"
                                 z3="-1.369327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.869591"
                                 y3="2.371507"
                                 z3="-1.821093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.024805"
                                 y3="0.947852"
                                 z3="2.134512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.390324"
                                 y3="4.041856"
                                 z3="0.409881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="1.13852"
                                 y3="0.64528"
                                 z3="-0.823167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="1.726272"
                                 y3="-2.941717"
                                 z3="1.454993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.186683"
                                 y3="3.842037"
                                 z3="-2.935682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-0.478746"
                                 y3="5.201652"
                                 z3="-1.852128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="1.148658"
                                 y3="4.538975"
                                 z3="-2.005157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="1.901675"
                                 y3="1.717227"
                                 z3="2.573573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="1.671214"
                                 y3="3.458395"
                                 z3="2.774074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="0.563466"
                                 y3="2.316266"
                                 z3="3.552782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="3.565995"
                                 y3="0.852372"
                                 z3="-1.134687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="4.178457"
                                 y3="-2.737534"
                                 z3="1.130879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="5.81983"
                                 y3="0.226381"
                                 z3="-0.351391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="6.070605"
                                 y3="-1.227645"
                                 z3="0.60116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="5.747018"
                                 y3="-2.641853"
                                 z3="-1.464183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="7.073865"
                                 y3="-1.487462"
                                 z3="-1.675472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="5.496876"
                                 y3="-1.179372"
                                 z3="-2.421653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C22H28N2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">324.24759999999975</scalar>
                        </property>
                        <formula convention="iupac:inchi" inline="InChI=1/22C.2N.2O.28H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;3;4;1;2;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/rA:54nO0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.86,.9479,.1898;-.6525,-1.7518,1.6045;-2.356,-.6983,-.3242;-1.0072,-.9644,-.5005;-3.3638,-1.8217,-.4338;-4.0579,-2.0023,.9262;-4.3739,-1.4796,-1.5426;-2.6274,-3.1156,-.8016;-2.7059,.595,.0247;-1.5552,1.5652,.1471;-.1986,-1.3411,.5507;-1.2642,2.4139,-.921;-.8004,1.624,1.3169;1.2665,-1.2043,.2886;-.2046,3.3219,-.835;.2735,2.5115,1.4202;.5555,3.3504,.3382;1.7923,-.1275,-.4345;2.139,-2.133,.8637;4.0495,-.9392,-.045;.0894,4.2728,-1.9701;1.1472,2.5081,2.6496;3.1693,.0003,-.592;3.5111,-2.006,.6864;5.5394,-.8284,-.2686;5.9936,-1.5789,-1.5333;-3.3111,-2.2043,1.6962;-4.6217,-1.1117,1.2001;-4.7496,-2.8476,.8716;-4.9188,-.566,-1.3114;-5.0921,-2.2975,-1.6455;-3.8619,-1.3544,-2.5014;-1.9155,-3.4044,-.0275;-3.3689,-3.912,-.8963;-2.1021,-3.03,-1.7554;-.5952,-.6593,-1.3693;-1.8696,2.3715,-1.8211;-1.0248,.9479,2.1345;1.3903,4.0419,.4099;1.1385,.6453,-.8232;1.7263,-2.9417,1.455;-.1867,3.842,-2.9357;-.4787,5.2017,-1.8521;1.1487,4.539,-2.0052;1.9017,1.7172,2.5736;1.6712,3.4584,2.7741;.5635,2.3163,3.5528;3.566,.8524,-1.1347;4.1785,-2.7375,1.1309;5.8198,.2264,-.3514;6.0706,-1.2276,.6012;5.747,-2.6419,-1.4642;7.0739,-1.4875,-1.6755;5.4969,-1.1794,-2.4217;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2649579 0.1514070 0.1155693</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= 5 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= 764 764 764 764 764 MxSgAt= 54 MxSgA2= 54.</array>
                     </list>
                  </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">One-electron integral symmetry used in STVInt</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 740 RedAO= T EigKep= 2.13D-06 NBF= 740</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 734 1.00D-06 EigRej= 9.86D-07 NBFU= 734</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= 5 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= 764 764 764 764 764 MxSgAt= 54 MxSgA2= 54.</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="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">2.02685571e+00 -1.29010068e-01 -1.26957895e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="54">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="54">8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015811490 -0.006243018 0.000277185</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008630536 -0.001298834 -0.012659414</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007108493 -0.000861052 0.001372788</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007726395 0.004907757 0.005850768</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005030828 0.005178953 -0.000048758</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003204260 -0.001384978 -0.004854115</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003160203 -0.001080834 0.004318663</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001162402 0.005752346 -0.000487108</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009851072 -0.001711187 0.000367258</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001323998 -0.000881424 -0.000019467</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009316261 0.003683416 0.003267916</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002556166 0.001540425 0.004451535</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002383876 0.000837736 -0.004903709</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001911318 -0.000347764 -0.000081647</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001006934 -0.000408418 0.002044225</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000964737 -0.000498125 -0.001908648</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004476813 -0.002676221 0.000402413</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001526637 -0.003817217 0.004830729</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001906322 0.003578044 -0.004065471</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002967723 -0.000474014 -0.000658064</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000531320 -0.001279200 0.003400555</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002258487 -0.001448677 -0.002637841</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002014564 -0.002782569 0.003934104</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001735349 0.002946542 -0.003713429</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002291788 -0.002342390 -0.001571642</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002024399 0.003335585 0.002264601</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001885571 -0.000030760 -0.000966599</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000591479 -0.002214118 0.001136749</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001023390 0.001422127 0.000481411</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000565627 -0.002283700 -0.000970389</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001099311 0.001277244 -0.000521387</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001634913 0.000251163 0.001096477</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001460787 -0.001292214 -0.001193383</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001311466 0.000647684 0.000002814</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001097387 -0.000757836 0.001189903</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000866128 -0.000325230 0.001271996</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000634054 0.000528558 0.000586741</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000298719 0.001007246 -0.000470541</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000976987 -0.000518601 0.000152351</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000785017 -0.000413693 -0.000081467</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001618276 -0.000191357 -0.000504536</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001631293 0.000333290 0.001337275</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000985166 -0.002006032 -0.000431631</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001869295 0.001674588 0.000243433</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000222505 0.002064382 -0.001205495</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001649757 -0.001075202 0.000651408</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001679168 -0.000952561 -0.001371157</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000843207 -0.000685274 0.000854610</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000668585 0.000779805 -0.000777732</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000447462 -0.001321195 0.000907701</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000334428 0.000386036 -0.001647824</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001197368 0.001631996 -0.001140022</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002373025 0.000332043 0.000162095</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000968368 -0.000493268 0.002033773</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.015811490</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.003007795</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /usr/local/gaussian/gaussian16/g16/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1115.54104016807</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1115.54104160695</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001438880</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1115.54104159592</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000011031</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1115.54104162587</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000029949</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1115.54104162735</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001479</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1115.54104162774</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000386</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1115.54104162751</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000223</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1115.54104162778</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000271</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1115.54104162757</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000216</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">-1115.54104163</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.110591860175e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.407555226290e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.774740597273e+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">NGot= 11324620800 LenX= 11323432474 LenY= 11322844952</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /usr/local/gaussian/gaussian16/g16/l716.exe)</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT255567.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Aug  6 04:54:05 2024</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="54">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="54">O O N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="54">-0.189005 -0.196927 0.255516 0.263887 -0.295076 -0.302389 -0.375369 -0.436986 -0.230989 -0.300909 -0.264531 -0.153750 -0.000817 0.171286 0.490827 0.223866 -0.579820 -0.241963 -0.083297 0.349864 -0.433366 -0.472260 -0.235492 -0.489112 -0.045551 -0.544222 0.170813 0.172869 0.133392 0.181125 0.142747 0.130597 0.165827 0.155154 0.137357 0.248592 0.112679 0.136391 0.099596 0.158805 0.142595 0.144400 0.148354 0.158158 0.163228 0.131217 0.166734 0.109188 0.119475 0.131326 0.140254 0.137436 0.141241 0.137033</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="95">-19.10424 -19.09618 -14.37900 -14.37765 -10.28855 -10.28099 -10.22516 -10.19974 -10.19817 -10.19435 -10.19311 -10.19190 -10.19108 -10.19051 -10.18870 -10.18782 -10.18705 -10.17996 -10.17619 -10.17586 -10.17518 -10.17397 -10.16977 -10.16164 -10.15456 -10.14548 -1.07331 -1.04707 -1.00163 -0.88314 -0.87336 -0.86145 -0.81075 -0.79855 -0.79201 -0.77359 -0.76481 -0.74549 -0.70212 -0.69239 -0.69146 -0.68520 -0.66700 -0.65015 -0.62993 -0.62447 -0.59594 -0.59302 -0.58509 -0.57889 -0.54065 -0.52210 -0.49756 -0.49430 -0.48932 -0.48597 -0.48143 -0.45933 -0.44780 -0.44445 -0.44114 -0.43969 -0.43466 -0.43192 -0.42739 -0.42500 -0.42311 -0.42066 -0.41733 -0.41400 -0.41248 -0.40493 -0.39529 -0.38929 -0.38725 -0.37960 -0.37154 -0.36988 -0.36668 -0.36262 -0.36007 -0.35653 -0.35323 -0.34895 -0.34713 -0.34008 -0.33702 -0.29357 -0.28318 -0.27340 -0.27046 -0.26381 -0.25985 -0.24984 -0.24366</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="639">-0.05425 -0.03168 -0.02336 -0.02086 -0.01164 0.00126 0.00421 0.00729 0.01126 0.01743 0.01957 0.01979 0.02401 0.02832 0.03423 0.03492 0.03939 0.04424 0.04586 0.04715 0.04942 0.05594 0.05707 0.05886 0.06414 0.06720 0.06891 0.07046 0.07471 0.07584 0.08060 0.08332 0.08673 0.08898 0.09255 0.09636 0.09917 0.10292 0.10599 0.10700 0.11292 0.11521 0.11887 0.12046 0.12155 0.12552 0.12699 0.12796 0.13290 0.13619 0.13747 0.13987 0.14029 0.14274 0.14517 0.14865 0.15365 0.15657 0.16100 0.16320 0.16715 0.16762 0.17154 0.17494 0.17786 0.17919 0.18045 0.18272 0.18373 0.18720 0.19254 0.19269 0.19720 0.19924 0.20047 0.20320 0.20496 0.20632 0.21032 0.21291 0.21499 0.21554 0.21815 0.22063 0.22245 0.22346 0.22711 0.22804 0.23104 0.23324 0.23529 0.23717 0.24005 0.24084 0.24386 0.24808 0.24848 0.25260 0.25329 0.25679 0.26014 0.26329 0.26531 0.26676 0.26892 0.27041 0.27120 0.27585 0.27761 0.28088 0.28340 0.28773 0.28943 0.29299 0.29336 0.29838 0.30109 0.30504 0.30667 0.31282 0.31483 0.31693 0.31868 0.32354 0.32859 0.32986 0.33179 0.33400 0.34033 0.34293 0.34834 0.35125 0.35634 0.36000 0.36163 0.36397 0.37110 0.37372 0.37783 0.38095 0.38778 0.39156 0.39907 0.40494 0.40682 0.40997 0.41276 0.42210 0.42420 0.43547 0.43971 0.44876 0.45169 0.46025 0.46245 0.46425 0.47341 0.47613 0.48185 0.48491 0.49119 0.49865 0.50601 0.50828 0.50881 0.51551 0.52011 0.52910 0.53268 0.53848 0.54483 0.54745 0.54986 0.55519 0.55942 0.56225 0.56698 0.57050 0.57460 0.57889 0.58082 0.58839 0.59360 0.59783 0.60292 0.60537 0.60982 0.61582 0.61715 0.62445 0.62784 0.63217 0.63660 0.64141 0.64806 0.64899 0.65272 0.65542 0.66158 0.66525 0.66820 0.67065 0.67797 0.67855 0.68020 0.69069 0.69402 0.69604 0.69910 0.70295 0.70515 0.71201 0.71384 0.71583 0.71739 0.71990 0.72324 0.72683 0.73022 0.73429 0.73637 0.73915 0.74195 0.74683 0.75043 0.75764 0.75942 0.76413 0.76567 0.76954 0.77553 0.78197 0.79220 0.79332 0.79617 0.80967 0.81529 0.81960 0.82555 0.83175 0.83382 0.84266 0.85252 0.85525 0.86729 0.87607 0.88263 0.88752 0.89359 0.89592 0.90000 0.90425 0.91599 0.92056 0.93160 0.93374 0.93908 0.95377 0.95968 0.96343 0.97071 0.97759 0.98360 0.98895 1.00655 1.01032 1.01788 1.02289 1.03179 1.03243 1.04389 1.04676 1.05737 1.06325 1.06596 1.07348 1.07714 1.08199 1.09351 1.10320 1.10748 1.11753 1.12145 1.13390 1.14409 1.15450 1.16330 1.16972 1.18297 1.19168 1.20967 1.21781 1.22985 1.24079 1.26004 1.27369 1.27500 1.28081 1.29847 1.30139 1.30875 1.31261 1.32364 1.34095 1.34636 1.35268 1.36509 1.36763 1.38579 1.39367 1.40310 1.40968 1.42248 1.42551 1.43507 1.45695 1.46534 1.46828 1.47057 1.47322 1.47724 1.48223 1.48802 1.49191 1.50038 1.50794 1.51274 1.52243 1.52426 1.53075 1.53404 1.53788 1.54106 1.54843 1.55267 1.55493 1.56353 1.56478 1.57135 1.57463 1.57707 1.58072 1.58546 1.59051 1.59439 1.59807 1.60624 1.60939 1.61545 1.62492 1.62858 1.63500 1.63929 1.65224 1.66190 1.66378 1.66819 1.67365 1.68134 1.68361 1.68584 1.69197 1.70020 1.70387 1.71080 1.71938 1.72210 1.72822 1.73243 1.73650 1.74972 1.75293 1.76188 1.76836 1.77022 1.77648 1.78009 1.79042 1.79184 1.80767 1.81699 1.82488 1.83805 1.84482 1.85757 1.86267 1.86385 1.87540 1.88094 1.88437 1.89083 1.89597 1.90133 1.91626 1.92398 1.92838 1.93847 1.94329 1.96008 1.96195 1.96500 1.96954 1.98237 1.99521 2.00392 2.00680 2.01554 2.02283 2.02642 2.03541 2.04263 2.04527 2.05222 2.06360 2.06843 2.07686 2.08439 2.08635 2.09442 2.10493 2.11542 2.12629 2.13557 2.14023 2.16001 2.17374 2.17899 2.18525 2.19189 2.19986 2.21872 2.22922 2.23593 2.24344 2.25441 2.26162 2.26657 2.27486 2.29375 2.30489 2.31109 2.32240 2.34517 2.35721 2.36427 2.36707 2.36792 2.37648 2.41774 2.42295 2.43134 2.44087 2.45175 2.45757 2.46524 2.46754 2.47163 2.47750 2.48381 2.49821 2.50347 2.51620 2.52035 2.53361 2.54009 2.54769 2.55232 2.55421 2.55519 2.56261 2.56859 2.57499 2.58028 2.58569 2.59659 2.60500 2.60658 2.61700 2.62232 2.63182 2.63765 2.64065 2.65601 2.66385 2.66881 2.67631 2.68407 2.68826 2.69498 2.70434 2.71200 2.71887 2.73635 2.73814 2.74656 2.74999 2.75705 2.76374 2.77532 2.78445 2.78794 2.79437 2.80193 2.80914 2.81398 2.82330 2.82635 2.83762 2.84688 2.85245 2.86003 2.87441 2.87488 2.88982 2.89202 2.89944 2.90420 2.91560 2.91892 2.92961 2.93837 2.94131 2.94838 2.95641 2.96417 2.97046 2.98075 2.98568 3.01007 3.01635 3.03770 3.04395 3.05545 3.06043 3.08274 3.10056 3.11863 3.12459 3.13296 3.15671 3.17023 3.19951 3.21017 3.22028 3.23497 3.25045 3.25553 3.27345 3.29888 3.30559 3.31599 3.36341 3.37696 3.39376 3.40989 3.43296 3.44070 3.46478 3.48279 3.53681 3.54068 3.56796 3.58283 3.59761 3.63231 3.66853 3.69491 3.71115 3.73305 3.74180 3.79096 3.79564 3.79912 3.80373 3.80767 3.81289 3.81620 3.82087 3.83315 3.83319 3.83691 3.84456 3.87060 3.89978 3.96396 3.99433 3.99945 4.02394 4.10670 4.13335 4.13973 4.16305 4.18207 4.19494 4.25403 4.26721 4.29418 4.31919 4.34013 4.34737 4.38396 4.39010 4.84677 4.85255 4.90367 4.91309 5.15810 5.19640 5.26937 5.31570 5.36831 5.80489 5.87469 23.62243 23.66496 23.78804 23.87032 23.90577 23.91287 23.92550 23.94818 23.95842 23.96342 23.97739 23.99036 23.99757 24.00266 24.02209 24.02928 24.06026 24.08909 24.09902 24.10496 24.17807 24.19062 35.53227 35.60890 50.04264 50.06838</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </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="54">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="54">O O N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="54">-0.189328 -0.183629 0.279645 0.277167 -0.290266 -0.295776 -0.371180 -0.422341 -0.271567 -0.434355 -0.342087 -0.021267 -0.008939 0.227767 0.410780 0.408259 -0.622609 -0.200258 -0.161034 0.349462 -0.416559 -0.501569 -0.259123 -0.502589 -0.053621 -0.546168 0.171594 0.171490 0.133227 0.182222 0.141786 0.130296 0.167373 0.153747 0.138250 0.244055 0.120322 0.137904 0.101759 0.159097 0.144978 0.139277 0.178751 0.137407 0.172673 0.136744 0.154724 0.113006 0.120906 0.133768 0.137587 0.138216 0.142184 0.137843</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.09969388e+00 -2.58743271e-02 -1.20783215e+00</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">5.3369 -0.0658 -3.0700</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.1572</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-158.4516 -153.0876 -157.0343</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">7.9172 5.5740 -0.3806</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-2.2605 3.1035 -0.8431 7.9172 5.5740 -0.3806</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">108.5913 1.2032 -2.5515 13.7722 -55.7983 -9.8150 -7.7353 16.0841 -9.3765 -6.1674</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8139.7423 -4224.1962 -1455.6828 105.4585 16.2345 61.0369 -70.1014 7.8298 7.3751 -2046.0991 -1641.7293 -960.5880 -40.2642 57.6491 -8.7716</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
                  <array dataType="xsd:string" delimiter="|" size="639">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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>
               </property>
               <property dictRef="cc:virtualorbs">
                  <array dataType="xsd:string" delimiter="|" size="639">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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>
               </property>
               <property dictRef="cc:occupiedorbs">
                  <array dataType="xsd:string" delimiter="|" size="95">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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>
               </property>
               <property dictRef="cc:occupiedorbs">
                  <array dataType="xsd:string" delimiter="|" size="95">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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>
               </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:string" dictRef="cc:electronicstate">1-A</scalar>
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                        <array dataType="xsd:integer" dictRef="g:atom1" size="55">1 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 10 10 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 20 20 21 21 21 22 22 22 23 24 25 25 25 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="55">9 11 4 5 9 11 36 6 7 8 27 28 29 30 31 32 33 34 35 10 12 13 14 15 37 16 38 18 19 17 21 17 22 39 23 40 24 41 23 24 25 42 43 44 45 46 47 48 49 26 50 51 52 53 54</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="55">1.2181 1.2187 1.3862 1.5132 1.3845 1.3786 1.0088 1.5375 1.5384 1.5336 1.0915 1.0891 1.0936 1.0886 1.0934 1.0941 1.0906 1.0923 1.0923 1.5101 1.3949 1.3935 1.4946 1.3981 1.0856 1.397 1.0844 1.3996 1.398 1.3982 1.5097 1.3978 1.5083 1.0863 1.3918 1.0843 1.3893 1.0835 1.3988 1.4011 1.5107 1.0927 1.0953 1.0927 1.0957 1.0923 1.0924 1.0853 1.0854 1.5392 1.0946 1.0946 1.0934 1.0934 1.0934</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="55">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="96">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="96">4 4 5 3 3 11 3 3 3 6 6 7 5 5 5 27 27 28 5 5 5 30 30 31 5 5 5 33 33 34 1 1 3 9 9 12 2 2 4 10 10 15 10 10 16 11 11 18 12 12 17 13 13 17 15 15 16 14 14 23 14 14 24 23 23 24 15 15 15 42 42 43 16 16 16 45 45 46 18 18 20 19 19 20 20 20 20 26 26 50 25 25 25 52 52 53</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="96">3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="96">5 9 9 11 36 36 6 7 8 7 8 8 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 3 10 10 12 13 13 4 14 14 15 37 37 16 38 38 18 19 19 17 21 21 17 22 22 16 39 39 23 40 40 24 41 41 24 25 25 42 43 44 43 44 44 45 46 47 46 47 47 20 48 48 20 49 49 26 50 51 50 51 51 52 53 54 53 54 54</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="96">119.7557 117.2166 122.9216 121.7518 116.6722 119.9838 108.8909 108.9284 108.9052 111.5456 109.2582 109.2708 109.6832 111.1051 109.3972 109.1587 108.9618 108.4964 111.2377 109.4395 110.4767 108.6011 108.9255 108.0847 111.5058 108.0579 111.9771 108.1566 109.0658 107.937 122.9716 121.6597 115.3415 119.1993 120.5244 120.2729 122.2012 123.2002 114.5985 120.4083 119.6535 119.9371 120.3491 119.6388 119.9651 121.9564 118.6093 119.2853 118.483 120.6905 120.8092 118.6323 120.273 121.0226 121.8382 119.0825 119.0791 120.0534 120.4621 119.3757 120.2063 118.854 120.9365 118.2781 120.8981 120.8027 111.525 110.6174 111.4896 107.3627 108.2192 107.4394 110.1178 111.6412 111.3924 107.792 107.3744 108.357 121.1065 119.3606 119.5252 121.0466 119.5628 119.3866 112.1417 109.5454 109.5313 109.3971 109.3802 106.6942 110.8285 110.9546 110.8161 108.1993 107.706 108.2158</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="96">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="128">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="128">5 5 9 9 4 4 4 9 9 9 4 4 5 5 3 3 36 36 3 3 3 7 7 7 8 8 8 3 3 3 6 6 6 8 8 8 3 3 3 6 6 6 7 7 7 1 1 3 3 9 9 13 13 9 9 12 12 2 2 4 4 10 10 37 37 10 10 38 38 11 11 19 19 11 11 18 18 12 12 21 21 12 12 12 17 17 17 13 13 22 22 13 13 13 17 17 17 14 14 40 40 14 14 41 41 24 24 25 25 23 23 25 25 23 23 23 24 24 24 20 20 20 50 50 50 51 51 51</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="128">3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 25 25 25 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="128">4 4 4 4 5 5 5 5 5 5 9 9 9 9 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 17 17 17 17 21 21 21 21 21 21 17 17 17 17 22 22 22 22 22 22 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="128">11 36 11 36 6 7 8 6 7 8 1 10 1 10 2 14 2 14 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 12 13 12 13 15 37 15 37 16 38 16 38 18 19 18 19 17 21 17 21 17 22 17 22 23 40 23 40 24 41 24 41 16 39 16 39 42 43 44 42 43 44 15 39 15 39 45 46 47 45 46 47 20 48 20 48 20 49 20 49 18 48 18 48 19 49 19 49 26 50 51 26 50 51 52 53 54 52 53 54 52 53 54</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="128">-88.5918 105.809 87.7722 -77.827 116.6603 -121.4903 -2.3965 -59.4874 62.362 -178.5442 179.0939 0.9637 -4.6668 177.203 16.9839 -163.0475 -177.8831 2.0855 -57.5164 63.2596 -176.9769 -177.7628 -56.9869 62.7766 61.3196 -177.9044 -58.1409 -61.3608 178.6348 59.7412 58.8636 -61.1408 179.9656 179.7738 59.7693 -59.1242 62.3598 -178.9055 -60.1623 -56.4672 62.2674 -178.9894 -178.7603 -60.0257 58.7176 -79.8575 99.4706 98.2996 -82.3723 -179.9972 0.3852 0.673 -178.9446 179.222 1.7145 -1.4571 -178.9646 -141.5714 33.9567 38.4603 -146.0115 0.4026 -178.0982 -179.9809 1.5183 1.1332 -175.8114 178.6326 1.688 176.4353 0.2504 0.9365 -175.2484 -177.4068 1.9501 -1.7567 177.6002 -0.7211 179.1015 177.7778 -2.3996 -30.5176 88.8974 -151.6142 151.0166 -89.5683 29.92 -0.0411 -179.8637 176.8796 -2.943 82.3611 -157.9409 -36.6543 -94.5094 25.1886 146.4752 0.4351 -178.5483 176.6615 -2.322 1.225 -179.5057 -178.1183 1.151 -0.9724 178.0094 177.3682 -3.65 0.1423 -179.1283 -178.1999 2.5295 -89.8777 31.7862 148.4897 88.4209 -149.9152 -33.2117 -59.678 -179.9108 59.8439 178.5733 58.3405 -61.9049 62.0411 -58.1917 -178.437</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="128">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</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 1 out of a maximum of 2</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="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Second derivative matrix not updated -- analytic derivatives used.</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="156">0.00019 0.00029 0.00066 0.00115 0.00249 0.00277 0.00352 0.00423 0.00497 0.00602 0.00859 0.01179 0.01404 0.01528 0.01594 0.01620 0.01679 0.01742 0.01899 0.02007 0.02057 0.02099 0.02112 0.02251 0.02354 0.02387 0.02431 0.02508 0.02550 0.02714 0.02790 0.02981 0.04240 0.04396 0.04418 0.04438 0.04553 0.04572 0.04613 0.04616 0.04731 0.04769 0.04823 0.05046 0.05353 0.05605 0.05639 0.05894 0.05901 0.05974 0.06179 0.06275 0.07706 0.11221 0.11457 0.11770 0.11797 0.12025 0.12078 0.12103 0.12112 0.12144 0.12177 0.12484 0.12568 0.12696 0.12778 0.12828 0.13041 0.13788 0.14079 0.14498 0.14542 0.14561 0.14717 0.14779 0.14899 0.15071 0.15615 0.15942 0.15965 0.17950 0.18319 0.18376 0.18486 0.18864 0.19063 0.19206 0.19337 0.19441 0.19488 0.19744 0.19813 0.19961 0.20510 0.20892 0.22818 0.23167 0.24328 0.25327 0.27237 0.27556 0.28204 0.28838 0.29190 0.29259 0.30648 0.31000 0.31359 0.31805 0.32624 0.32820 0.32834 0.33051 0.33188 0.33200 0.33309 0.33405 0.33496 0.33515 0.33553 0.33560 0.33757 0.33929 0.34144 0.34154 0.34222 0.34395 0.34621 0.34738 0.34808 0.35057 0.35155 0.35290 0.35419 0.35562 0.35769 0.36104 0.37204 0.40504 0.41133 0.41186 0.41696 0.42161 0.44388 0.45893 0.46001 0.46096 0.46233 0.46473 0.47750 0.50116 0.50355 0.78432 0.80369 0.81121</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="8">Angle between quadratic step and forces= 74.19 degrees.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00026777 0.00000003</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000002 0.00000000</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="279">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 R50 R51 R52 R53 R54 R55 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128</array>
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                  <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>
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                        <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 YES YES</array>
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                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.024521e-09</scalar>
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                  </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>
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                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="55">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 R50 R51 R52 R53 R54 R55</array>
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                        <array dataType="xsd:integer" dictRef="g:atom2" size="55">9 11 4 5 9 11 36 6 7 8 27 28 29 30 31 32 33 34 35 10 12 13 14 15 37 16 38 18 19 17 21 17 22 39 23 40 24 41 23 24 25 42 43 44 45 46 47 48 49 26 50 51 52 53 54</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="55">1.2181 1.2187 1.3862 1.5132 1.3845 1.3786 1.0088 1.5375 1.5384 1.5336 1.0915 1.0891 1.0936 1.0886 1.0934 1.0941 1.0906 1.0923 1.0923 1.5101 1.3949 1.3935 1.4946 1.3981 1.0856 1.397 1.0844 1.3996 1.398 1.3982 1.5097 1.3978 1.5083 1.0863 1.3918 1.0843 1.3893 1.0835 1.3988 1.4011 1.5107 1.0927 1.0953 1.0927 1.0957 1.0923 1.0924 1.0853 1.0854 1.5392 1.0946 1.0946 1.0934 1.0934 1.0934</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="55">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="96">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="96">4 4 5 3 3 11 3 3 3 6 6 7 5 5 5 27 27 28 5 5 5 30 30 31 5 5 5 33 33 34 1 1 3 9 9 12 2 2 4 10 10 15 10 10 16 11 11 18 12 12 17 13 13 17 15 15 16 14 14 23 14 14 24 23 23 24 15 15 15 42 42 43 16 16 16 45 45 46 18 18 20 19 19 20 20 20 20 26 26 50 25 25 25 52 52 53</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="96">3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="96">5 9 9 11 36 36 6 7 8 7 8 8 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 3 10 10 12 13 13 4 14 14 15 37 37 16 38 38 18 19 19 17 21 21 17 22 22 16 39 39 23 40 40 24 41 41 24 25 25 42 43 44 43 44 44 45 46 47 46 47 47 20 48 48 20 49 49 26 50 51 50 51 51 52 53 54 53 54 54</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="96">119.7557 117.2166 122.9216 121.7518 116.6722 119.9838 108.8909 108.9284 108.9052 111.5456 109.2582 109.2708 109.6832 111.1051 109.3972 109.1587 108.9618 108.4964 111.2377 109.4395 110.4767 108.6011 108.9255 108.0847 111.5058 108.0579 111.9771 108.1566 109.0658 107.937 122.9716 121.6597 115.3415 119.1993 120.5244 120.2729 122.2012 123.2002 114.5985 120.4083 119.6535 119.9371 120.3491 119.6388 119.9651 121.9564 118.6093 119.2853 118.483 120.6905 120.8092 118.6323 120.273 121.0226 121.8382 119.0825 119.0791 120.0534 120.4621 119.3757 120.2063 118.854 120.9365 118.2781 120.8981 120.8027 111.525 110.6174 111.4896 107.3627 108.2192 107.4394 110.1178 111.6412 111.3924 107.792 107.3744 108.357 121.1065 119.3606 119.5252 121.0466 119.5628 119.3866 112.1417 109.5454 109.5313 109.3971 109.3802 106.6942 110.8285 110.9546 110.8161 108.1993 107.706 108.2158</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="96">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="127">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="127">5 5 9 9 4 4 4 9 9 9 4 4 5 5 3 3 36 36 3 3 3 7 7 7 8 8 8 3 3 3 6 6 6 8 8 8 3 3 3 6 6 6 7 7 7 1 1 3 3 9 9 13 13 9 9 12 12 2 2 4 4 10 10 37 37 10 10 38 38 11 11 19 19 11 11 18 18 12 12 21 21 12 12 12 17 17 17 13 13 22 22 13 13 13 17 17 17 14 14 40 40 14 14 41 41 24 24 25 25 23 23 25 25 23 23 23 24 24 24 20 20 20 50 50 50 51 51</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="127">3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 25 25 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="127">4 4 4 4 5 5 5 5 5 5 9 9 9 9 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 17 17 17 17 21 21 21 21 21 21 17 17 17 17 22 22 22 22 22 22 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="127">11 36 11 36 6 7 8 6 7 8 1 10 1 10 2 14 2 14 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 12 13 12 13 15 37 15 37 16 38 16 38 18 19 18 19 17 21 17 21 17 22 17 22 23 40 23 40 24 41 24 41 16 39 16 39 42 43 44 42 43 44 15 39 15 39 45 46 47 45 46 47 20 48 20 48 20 49 20 49 18 48 18 48 19 49 19 49 26 50 51 26 50 51 52 53 54 52 53 54 52 53</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="127">-88.5918 105.809 87.7722 -77.827 116.6603 -121.4903 -2.3965 -59.4874 62.362 -178.5442 179.0939 0.9637 -4.6668 177.203 16.9839 -163.0475 -177.8831 2.0855 -57.5164 63.2596 -176.9769 -177.7628 -56.9869 62.7766 61.3196 -177.9044 -58.1409 -61.3608 178.6348 59.7412 58.8636 -61.1408 179.9656 179.7738 59.7693 -59.1242 62.3598 -178.9055 -60.1623 -56.4672 62.2674 -178.9894 -178.7603 -60.0257 58.7176 -79.8575 99.4706 98.2996 -82.3723 -179.9972 0.3852 0.673 -178.9446 179.222 1.7145 -1.4571 -178.9646 -141.5714 33.9567 38.4603 -146.0115 0.4026 -178.0982 -179.9809 1.5183 1.1332 -175.8114 178.6326 1.688 176.4353 0.2504 0.9365 -175.2484 -177.4068 1.9501 -1.7567 177.6002 -0.7211 179.1015 177.7778 -2.3996 -30.5176 88.8974 -151.6142 151.0166 -89.5683 29.92 -0.0411 -179.8637 176.8796 -2.943 82.3611 -157.9409 -36.6543 -94.5094 25.1886 146.4752 0.4351 -178.5483 176.6615 -2.322 1.225 -179.5057 -178.1183 1.151 -0.9724 178.0094 177.3682 -3.65 0.1423 -179.1283 -178.1999 2.5295 -89.8777 31.7862 148.4897 88.4209 -149.9152 -33.2117 -59.678 -179.9108 59.8439 178.5733 58.3405 -61.9049 62.0411 -58.1917</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="127">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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>
                  <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="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">6-311+G(d,p)</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(5D, 7F)</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>
                     <list cmlx:templateRef="symmadaptcart">
                        <array dataType="xsd:integer" dictRef="cc:adapted" size="1">766</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <list cmlx:templateRef="symmadapt">
                        <array dataType="xsd:integer" dictRef="cc:adapted" size="1">740</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <scalar dataType="xsd:integer" dictRef="cc:basiscount">740</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:primbasis">1160</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">766</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:alphae">95</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:betae">95</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2406.7468364593</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">54</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor=  402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX=  0.200000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  0.800000  0.720000  1.000000  0.810000 ScalE2=  1.000000  1.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=131</scalar>
                  </module>
                  <module cmlx:templateRef="l301.dispersion">
                     <scalar dataType="xsd:string" dictRef="g:empdispersion">Grimme-D3</scalar>
                     <scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.0651092455</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C22H28N2O2</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.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2649579 0.1514070 0.1155693</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">One-electron integral symmetry used in STVInt</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 740 RedAO= T EigKep= 2.13D-06 NBF= 740</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 734 1.00D-06 EigRej= 9.86D-07 NBFU= 734</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= 5 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= 764 764 764 764 764 MxSgAt= 54 MxSgA2= 54.</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="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1115.54104162750</scalar>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1115.54104163</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.110591860116e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.407555225467e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.774740596510e+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">NGot= 11324620800 LenX= 11323432474 LenY= 11322844952</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    54.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     55 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1102">
                  <list cmlx:templateRef="l1102">
                     <scalar dataType="xsd:string" dictRef="g:l1102">Symmetrizing basis deriv contribution to polar:</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1102">IMax=3 JMax=2 DiffMx= 0.00D+00</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=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=1111</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="8">16737 words used for storage of precomputed grid.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Two-electron integrals replicated using symmetry.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 11324620800 using IRadAn= 1.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 384.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoF2E skips out because all densities are zero.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">CalDSu exits because no D1Ps are significant.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">IRaf= 760000000 NMat= 162 IRICut= 405 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 162 NMatS0= 162 NMatT0= 0 NMatD0= 162 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">Raff kept on since 73.59% of shell-pairs survive, threshold= 0.20 IRatSp=74.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">162 vectors produced by pass 0 Test12= 6.07D-14 1.00D-09 XBig12= 3.19D+02 6.58D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 162 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">162 vectors produced by pass 1 Test12= 6.07D-14 1.00D-09 XBig12= 8.45D+01 1.67D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">162 vectors produced by pass 2 Test12= 6.07D-14 1.00D-09 XBig12= 6.17D-01 5.46D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">162 vectors produced by pass 3 Test12= 6.07D-14 1.00D-09 XBig12= 2.88D-03 3.12D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">162 vectors produced by pass 4 Test12= 6.07D-14 1.00D-09 XBig12= 6.17D-06 1.71D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">135 vectors produced by pass 5 Test12= 6.07D-14 1.00D-09 XBig12= 8.41D-09 8.52D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">33 vectors produced by pass 6 Test12= 6.07D-14 1.00D-09 XBig12= 1.17D-11 2.66D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 7 Test12= 6.07D-14 1.00D-09 XBig12= 1.47D-14 9.94D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 981 with 165 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 278.71 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">334.461 14.540 266.806 4.942 -21.386 234.854</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">465.618 24.190 397.025 6.672 -55.309 396.410</array>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /usr/local/gaussian/gaussian16/g16/l716.exe)</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT78774S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Aug  6 07:38:42 2024</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="95">-19.10424 -19.09618 -14.37900 -14.37765 -10.28855 -10.28099 -10.22516 -10.19974 -10.19817 -10.19435 -10.19311 -10.19190 -10.19108 -10.19051 -10.18870 -10.18782 -10.18705 -10.17996 -10.17619 -10.17586 -10.17518 -10.17397 -10.16977 -10.16164 -10.15456 -10.14548 -1.07331 -1.04707 -1.00163 -0.88314 -0.87336 -0.86145 -0.81075 -0.79855 -0.79201 -0.77359 -0.76481 -0.74549 -0.70212 -0.69239 -0.69146 -0.68520 -0.66700 -0.65015 -0.62993 -0.62447 -0.59594 -0.59302 -0.58509 -0.57889 -0.54065 -0.52210 -0.49756 -0.49430 -0.48932 -0.48597 -0.48143 -0.45933 -0.44780 -0.44445 -0.44114 -0.43969 -0.43466 -0.43192 -0.42739 -0.42500 -0.42311 -0.42066 -0.41733 -0.41400 -0.41248 -0.40493 -0.39529 -0.38929 -0.38725 -0.37960 -0.37154 -0.36988 -0.36668 -0.36262 -0.36007 -0.35653 -0.35323 -0.34895 -0.34713 -0.34008 -0.33702 -0.29357 -0.28318 -0.27340 -0.27046 -0.26381 -0.25985 -0.24984 -0.24366</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="639">-0.05425 -0.03168 -0.02336 -0.02086 -0.01164 0.00126 0.00421 0.00729 0.01126 0.01743 0.01957 0.01979 0.02401 0.02832 0.03423 0.03492 0.03939 0.04424 0.04586 0.04715 0.04942 0.05594 0.05707 0.05886 0.06414 0.06720 0.06891 0.07046 0.07471 0.07584 0.08060 0.08332 0.08673 0.08898 0.09255 0.09636 0.09917 0.10292 0.10599 0.10700 0.11292 0.11521 0.11887 0.12046 0.12155 0.12552 0.12699 0.12796 0.13290 0.13619 0.13747 0.13987 0.14029 0.14274 0.14517 0.14865 0.15365 0.15657 0.16100 0.16320 0.16715 0.16762 0.17154 0.17494 0.17786 0.17919 0.18045 0.18272 0.18373 0.18720 0.19254 0.19269 0.19720 0.19924 0.20047 0.20320 0.20496 0.20632 0.21032 0.21291 0.21499 0.21554 0.21815 0.22063 0.22245 0.22346 0.22711 0.22804 0.23104 0.23324 0.23529 0.23717 0.24005 0.24084 0.24386 0.24808 0.24848 0.25260 0.25329 0.25679 0.26014 0.26329 0.26531 0.26676 0.26892 0.27041 0.27120 0.27585 0.27761 0.28088 0.28340 0.28773 0.28943 0.29299 0.29336 0.29838 0.30109 0.30504 0.30667 0.31282 0.31483 0.31693 0.31868 0.32354 0.32859 0.32986 0.33179 0.33400 0.34033 0.34293 0.34834 0.35125 0.35634 0.36000 0.36163 0.36397 0.37110 0.37372 0.37783 0.38095 0.38778 0.39156 0.39907 0.40494 0.40682 0.40997 0.41276 0.42210 0.42420 0.43547 0.43971 0.44876 0.45169 0.46025 0.46245 0.46425 0.47341 0.47613 0.48185 0.48491 0.49119 0.49865 0.50601 0.50828 0.50881 0.51551 0.52011 0.52910 0.53268 0.53848 0.54483 0.54745 0.54986 0.55519 0.55942 0.56225 0.56698 0.57050 0.57460 0.57889 0.58082 0.58839 0.59360 0.59783 0.60292 0.60537 0.60982 0.61582 0.61715 0.62445 0.62784 0.63217 0.63660 0.64141 0.64806 0.64899 0.65272 0.65542 0.66158 0.66525 0.66820 0.67065 0.67797 0.67855 0.68020 0.69069 0.69402 0.69604 0.69910 0.70295 0.70515 0.71201 0.71384 0.71583 0.71739 0.71990 0.72324 0.72683 0.73022 0.73429 0.73637 0.73915 0.74195 0.74683 0.75043 0.75764 0.75942 0.76413 0.76567 0.76954 0.77553 0.78197 0.79220 0.79332 0.79617 0.80967 0.81529 0.81960 0.82555 0.83175 0.83382 0.84266 0.85252 0.85525 0.86729 0.87607 0.88263 0.88752 0.89359 0.89592 0.90000 0.90425 0.91599 0.92056 0.93160 0.93374 0.93908 0.95377 0.95968 0.96343 0.97071 0.97759 0.98360 0.98895 1.00655 1.01032 1.01788 1.02289 1.03179 1.03243 1.04389 1.04676 1.05737 1.06325 1.06596 1.07348 1.07714 1.08199 1.09351 1.10320 1.10748 1.11753 1.12145 1.13390 1.14409 1.15450 1.16330 1.16972 1.18297 1.19168 1.20967 1.21781 1.22985 1.24079 1.26004 1.27369 1.27500 1.28081 1.29847 1.30139 1.30875 1.31261 1.32364 1.34095 1.34636 1.35268 1.36509 1.36763 1.38579 1.39367 1.40310 1.40968 1.42248 1.42551 1.43507 1.45695 1.46534 1.46828 1.47057 1.47322 1.47724 1.48223 1.48802 1.49191 1.50038 1.50794 1.51274 1.52243 1.52426 1.53075 1.53404 1.53788 1.54106 1.54843 1.55267 1.55493 1.56353 1.56478 1.57135 1.57463 1.57707 1.58072 1.58546 1.59051 1.59439 1.59807 1.60624 1.60939 1.61545 1.62492 1.62858 1.63500 1.63929 1.65224 1.66190 1.66378 1.66819 1.67365 1.68134 1.68361 1.68584 1.69197 1.70020 1.70387 1.71080 1.71938 1.72210 1.72822 1.73243 1.73650 1.74972 1.75293 1.76188 1.76836 1.77022 1.77648 1.78009 1.79042 1.79184 1.80767 1.81699 1.82488 1.83805 1.84482 1.85757 1.86267 1.86385 1.87540 1.88094 1.88437 1.89083 1.89597 1.90133 1.91626 1.92398 1.92838 1.93847 1.94329 1.96008 1.96195 1.96500 1.96954 1.98237 1.99521 2.00392 2.00680 2.01554 2.02283 2.02642 2.03541 2.04263 2.04527 2.05222 2.06360 2.06843 2.07686 2.08439 2.08635 2.09442 2.10493 2.11542 2.12629 2.13557 2.14023 2.16001 2.17374 2.17899 2.18525 2.19189 2.19986 2.21872 2.22922 2.23593 2.24344 2.25441 2.26162 2.26657 2.27486 2.29375 2.30489 2.31109 2.32240 2.34517 2.35721 2.36427 2.36707 2.36792 2.37648 2.41774 2.42295 2.43134 2.44087 2.45175 2.45757 2.46524 2.46754 2.47163 2.47750 2.48381 2.49821 2.50347 2.51620 2.52035 2.53361 2.54009 2.54769 2.55232 2.55421 2.55519 2.56261 2.56859 2.57499 2.58028 2.58569 2.59659 2.60500 2.60658 2.61700 2.62232 2.63182 2.63765 2.64065 2.65601 2.66385 2.66881 2.67631 2.68407 2.68826 2.69498 2.70434 2.71200 2.71887 2.73635 2.73814 2.74656 2.74999 2.75705 2.76374 2.77532 2.78445 2.78794 2.79437 2.80193 2.80914 2.81398 2.82330 2.82635 2.83762 2.84688 2.85245 2.86003 2.87441 2.87488 2.88982 2.89202 2.89944 2.90420 2.91560 2.91892 2.92961 2.93837 2.94131 2.94838 2.95641 2.96417 2.97046 2.98075 2.98568 3.01007 3.01635 3.03770 3.04395 3.05545 3.06043 3.08274 3.10056 3.11863 3.12459 3.13296 3.15671 3.17023 3.19951 3.21017 3.22028 3.23497 3.25045 3.25553 3.27345 3.29888 3.30559 3.31599 3.36341 3.37696 3.39376 3.40989 3.43296 3.44070 3.46478 3.48279 3.53681 3.54068 3.56796 3.58283 3.59761 3.63231 3.66853 3.69491 3.71115 3.73305 3.74180 3.79096 3.79564 3.79912 3.80373 3.80767 3.81289 3.81620 3.82087 3.83315 3.83319 3.83691 3.84456 3.87060 3.89978 3.96396 3.99433 3.99945 4.02394 4.10670 4.13335 4.13973 4.16305 4.18207 4.19494 4.25403 4.26721 4.29418 4.31919 4.34013 4.34737 4.38396 4.39010 4.84677 4.85255 4.90367 4.91309 5.15810 5.19640 5.26937 5.31570 5.36831 5.80489 5.87469 23.62243 23.66496 23.78804 23.87032 23.90577 23.91287 23.92550 23.94818 23.95842 23.96342 23.97739 23.99036 23.99757 24.00266 24.02209 24.02928 24.06026 24.08909 24.09902 24.10496 24.17807 24.19062 35.53227 35.60890 50.04264 50.06838</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="54">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="54">O O N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="54">-0.189328 -0.183628 0.279645 0.277167 -0.290266 -0.295776 -0.371180 -0.422341 -0.271567 -0.434355 -0.342087 -0.021268 -0.008939 0.227766 0.410780 0.408260 -0.622609 -0.200258 -0.161034 0.349462 -0.416559 -0.501569 -0.259123 -0.502589 -0.053621 -0.546168 0.171594 0.171490 0.133227 0.182222 0.141786 0.130296 0.167373 0.153747 0.138250 0.244055 0.120322 0.137904 0.101759 0.159097 0.144978 0.139277 0.178751 0.137407 0.172673 0.136744 0.154724 0.113006 0.120906 0.133768 0.137587 0.138216 0.142184 0.137843</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="26">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="26">O O N N C C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="26">-0.189328 -0.183628 0.279645 0.521222 -0.290266 0.180534 0.083124 0.037029 -0.271567 -0.434355 -0.342087 0.099054 0.128965 0.227766 0.410780 0.408260 -0.520850 -0.041162 -0.016057 0.349462 0.038877 -0.037429 -0.146118 -0.381683 0.217734 -0.127925</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.09969491e+00 -2.58749979e-02 -1.20783106e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.34461491e+02 1.45395141e+01 2.66806457e+02 4.94231357e+00 -2.13859297e+01 2.34854086e+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">-3.8304 -3.1043 -0.0005 0.0005 0.0007 1.2316 21.7086 22.8737 25.2944</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx"
                             dictRef="cc:vibrations"
                             id="default">
                        <array dataType="xsd:integer" dictRef="x:serial" size="156">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="156">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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>
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               </property>
               <formula convention="iupac:inchi" inline="InChI=1/22C.2N.2O.28H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;3;4;1;2;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/rA:54nO0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.86,.9479,.1898;-.6525,-1.7518,1.6045;-2.356,-.6983,-.3242;-1.0072,-.9644,-.5005;-3.3638,-1.8217,-.4338;-4.0579,-2.0023,.9262;-4.3739,-1.4796,-1.5426;-2.6274,-3.1156,-.8016;-2.7059,.595,.0247;-1.5552,1.5652,.1471;-.1986,-1.3411,.5507;-1.2642,2.4139,-.921;-.8004,1.624,1.3169;1.2665,-1.2043,.2886;-.2046,3.3219,-.835;.2735,2.5115,1.4202;.5555,3.3504,.3382;1.7923,-.1275,-.4345;2.139,-2.133,.8637;4.0495,-.9392,-.045;.0894,4.2728,-1.9701;1.1472,2.5081,2.6496;3.1693,.0003,-.592;3.5111,-2.006,.6864;5.5394,-.8284,-.2686;5.9936,-1.5789,-1.5333;-3.3111,-2.2043,1.6962;-4.6217,-1.1117,1.2001;-4.7496,-2.8476,.8716;-4.9188,-.566,-1.3114;-5.0921,-2.2975,-1.6455;-3.8619,-1.3544,-2.5014;-1.9155,-3.4044,-.0275;-3.3689,-3.912,-.8963;-2.1021,-3.03,-1.7554;-.5952,-.6593,-1.3693;-1.8696,2.3715,-1.8211;-1.0248,.9479,2.1345;1.3903,4.0419,.4099;1.1385,.6453,-.8232;1.7263,-2.9417,1.455;-.1867,3.842,-2.9357;-.4787,5.2017,-1.8521;1.1487,4.539,-2.0052;1.9017,1.7172,2.5736;1.6712,3.4584,2.7741;.5635,2.3163,3.5528;3.566,.8524,-1.1347;4.1785,-2.7375,1.1309;5.8198,.2264,-.3514;6.0706,-1.2276,.6012;5.747,-2.6419,-1.4642;7.0739,-1.4875,-1.6755;5.4969,-1.1794,-2.4217;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">oldchk=opt-b3lyp-pople.chk</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/29=2,38=1,172=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=6/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/5=1,6=200,9=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">Wavefunction Tebufenozide CONF25 gas</scalar>
                  </module>
                  <module cmlx:templateRef="l101.redundantcoords">
                     <scalar cmlx:templateRef="redundant"
                             dataType="xsd:string"
                             dictRef="g:redundant">Redundant internal coordinates found in file.  (old form).</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="54">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="54">16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="54">15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="54">0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="54">5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /usr/local/gaussian/gaussian16/g16/l101.exe)</scalar>
                  </list>
               </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">6-311+G(d,p)</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(5D, 7F)</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>
                     <list cmlx:templateRef="symmadaptcart">
                        <array dataType="xsd:integer" dictRef="cc:adapted" size="1">766</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <list cmlx:templateRef="symmadapt">
                        <array dataType="xsd:integer" dictRef="cc:adapted" size="1">740</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <scalar dataType="xsd:integer" dictRef="cc:basiscount">740</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:primbasis">1160</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">766</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:alphae">95</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:betae">95</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2406.7468364593</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">54</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor=  402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX=  0.200000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  0.800000  0.720000  1.000000  0.810000 ScalE2=  1.000000  1.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=131</scalar>
                  </module>
                  <module cmlx:templateRef="l301.dispersion">
                     <scalar dataType="xsd:string" dictRef="g:empdispersion">Grimme-D3</scalar>
                     <scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.0651092455</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C22H28N2O2</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.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2649579 0.1514070 0.1155693</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">One-electron integral symmetry used in STVInt</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 740 RedAO= T EigKep= 2.13D-06 NBF= 740</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 734 1.00D-06 EigRej= 9.86D-07 NBFU= 734</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= 5 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= 764 764 764 764 764 MxSgAt= 54 MxSgA2= 54.</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="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1115.54104162775</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1115.54104162751</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000236</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">-1115.54104163</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">2</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.110591860106e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.407555224935e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.774740595987e+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">NGot= 11324620800 LenX= 11323432474 LenY= 11322844952</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT782.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Aug  6 07:40:21 2024</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="95">-19.10424 -19.09618 -14.37900 -14.37765 -10.28855 -10.28099 -10.22516 -10.19974 -10.19817 -10.19435 -10.19311 -10.19190 -10.19108 -10.19051 -10.18870 -10.18782 -10.18705 -10.17996 -10.17619 -10.17586 -10.17518 -10.17397 -10.16977 -10.16164 -10.15456 -10.14548 -1.07331 -1.04707 -1.00163 -0.88314 -0.87336 -0.86145 -0.81075 -0.79855 -0.79201 -0.77359 -0.76481 -0.74549 -0.70212 -0.69239 -0.69146 -0.68520 -0.66700 -0.65015 -0.62993 -0.62447 -0.59594 -0.59302 -0.58509 -0.57889 -0.54065 -0.52210 -0.49756 -0.49430 -0.48932 -0.48597 -0.48143 -0.45933 -0.44780 -0.44445 -0.44114 -0.43969 -0.43466 -0.43192 -0.42739 -0.42500 -0.42311 -0.42066 -0.41733 -0.41400 -0.41248 -0.40493 -0.39529 -0.38929 -0.38725 -0.37960 -0.37154 -0.36988 -0.36668 -0.36262 -0.36007 -0.35653 -0.35323 -0.34895 -0.34713 -0.34008 -0.33702 -0.29357 -0.28318 -0.27340 -0.27046 -0.26381 -0.25985 -0.24984 -0.24366</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="639">-0.05425 -0.03168 -0.02336 -0.02086 -0.01164 0.00126 0.00421 0.00729 0.01126 0.01743 0.01957 0.01979 0.02401 0.02832 0.03423 0.03492 0.03939 0.04424 0.04586 0.04715 0.04942 0.05594 0.05707 0.05886 0.06414 0.06720 0.06891 0.07046 0.07471 0.07584 0.08060 0.08332 0.08673 0.08898 0.09255 0.09636 0.09917 0.10292 0.10599 0.10700 0.11292 0.11521 0.11887 0.12046 0.12155 0.12552 0.12699 0.12796 0.13290 0.13619 0.13747 0.13987 0.14029 0.14274 0.14517 0.14865 0.15365 0.15657 0.16100 0.16320 0.16715 0.16762 0.17154 0.17494 0.17786 0.17919 0.18045 0.18272 0.18373 0.18720 0.19254 0.19269 0.19720 0.19924 0.20047 0.20320 0.20496 0.20632 0.21032 0.21291 0.21499 0.21554 0.21815 0.22063 0.22245 0.22346 0.22711 0.22804 0.23104 0.23324 0.23529 0.23717 0.24005 0.24084 0.24386 0.24808 0.24848 0.25260 0.25329 0.25679 0.26014 0.26329 0.26531 0.26676 0.26892 0.27041 0.27120 0.27585 0.27761 0.28088 0.28340 0.28773 0.28943 0.29299 0.29336 0.29838 0.30109 0.30504 0.30667 0.31282 0.31483 0.31693 0.31868 0.32354 0.32859 0.32986 0.33179 0.33400 0.34033 0.34293 0.34834 0.35125 0.35634 0.36000 0.36163 0.36397 0.37110 0.37372 0.37783 0.38095 0.38778 0.39156 0.39907 0.40494 0.40682 0.40997 0.41276 0.42210 0.42420 0.43547 0.43971 0.44876 0.45169 0.46025 0.46245 0.46425 0.47341 0.47613 0.48185 0.48491 0.49119 0.49865 0.50601 0.50828 0.50881 0.51551 0.52011 0.52910 0.53268 0.53848 0.54483 0.54745 0.54986 0.55519 0.55942 0.56225 0.56698 0.57050 0.57460 0.57889 0.58082 0.58839 0.59360 0.59783 0.60292 0.60537 0.60982 0.61582 0.61715 0.62445 0.62784 0.63217 0.63660 0.64141 0.64806 0.64899 0.65272 0.65542 0.66158 0.66525 0.66820 0.67065 0.67797 0.67855 0.68020 0.69069 0.69402 0.69604 0.69910 0.70295 0.70515 0.71201 0.71384 0.71583 0.71739 0.71990 0.72324 0.72683 0.73022 0.73429 0.73637 0.73915 0.74195 0.74683 0.75043 0.75764 0.75942 0.76413 0.76567 0.76954 0.77553 0.78197 0.79220 0.79332 0.79617 0.80967 0.81529 0.81960 0.82555 0.83175 0.83382 0.84266 0.85252 0.85525 0.86729 0.87607 0.88263 0.88752 0.89359 0.89592 0.90000 0.90425 0.91599 0.92056 0.93160 0.93374 0.93908 0.95377 0.95968 0.96343 0.97071 0.97759 0.98360 0.98895 1.00655 1.01032 1.01788 1.02289 1.03179 1.03243 1.04389 1.04676 1.05737 1.06325 1.06596 1.07348 1.07714 1.08199 1.09351 1.10320 1.10748 1.11753 1.12145 1.13390 1.14409 1.15450 1.16330 1.16972 1.18297 1.19168 1.20967 1.21781 1.22985 1.24079 1.26004 1.27369 1.27500 1.28081 1.29847 1.30139 1.30875 1.31261 1.32364 1.34095 1.34636 1.35268 1.36509 1.36763 1.38579 1.39367 1.40310 1.40968 1.42248 1.42551 1.43507 1.45695 1.46534 1.46828 1.47057 1.47322 1.47724 1.48223 1.48802 1.49191 1.50038 1.50794 1.51274 1.52243 1.52426 1.53075 1.53404 1.53788 1.54106 1.54843 1.55267 1.55493 1.56353 1.56478 1.57135 1.57463 1.57707 1.58072 1.58546 1.59051 1.59439 1.59807 1.60624 1.60939 1.61545 1.62492 1.62858 1.63500 1.63929 1.65224 1.66190 1.66378 1.66819 1.67365 1.68134 1.68361 1.68584 1.69197 1.70020 1.70387 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23.66496 23.78804 23.87032 23.90577 23.91287 23.92550 23.94818 23.95842 23.96342 23.97739 23.99036 23.99757 24.00266 24.02209 24.02928 24.06026 24.08909 24.09902 24.10496 24.17807 24.19062 35.53227 35.60890 50.04264 50.06838</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </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="54">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="54">O O N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="54">-0.189328 -0.183628 0.279645 0.277167 -0.290266 -0.295776 -0.371180 -0.422341 -0.271567 -0.434355 -0.342087 -0.021267 -0.008939 0.227767 0.410780 0.408260 -0.622609 -0.200258 -0.161034 0.349462 -0.416559 -0.501569 -0.259123 -0.502589 -0.053621 -0.546168 0.171594 0.171490 0.133227 0.182222 0.141786 0.130296 0.167373 0.153747 0.138250 0.244055 0.120322 0.137904 0.101759 0.159097 0.144978 0.139277 0.178751 0.137407 0.172673 0.136744 0.154724 0.113006 0.120906 0.133768 0.137587 0.138216 0.142184 0.137843</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">5.3369 -0.0658 -3.0700</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.1572</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-158.4516 -153.0876 -157.0343</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">7.9172 5.5740 -0.3806</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-2.2605 3.1035 -0.8431 7.9172 5.5740 -0.3806</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">108.5913 1.2032 -2.5515 13.7722 -55.7983 -9.8150 -7.7353 16.0841 -9.3765 -6.1674</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8139.7423 -4224.1962 -1455.6828 105.4585 16.2345 61.0369 -70.1014 7.8298 7.3751 -2046.0991 -1641.7293 -960.5880 -40.2642 57.6491 -8.7716</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
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               </property>
               <property dictRef="cc:occupiedorbs">
                  <array dataType="xsd:string" delimiter="|" size="95">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="ginc">
                     <list dictRef="g:archive">
                        <list dictRef="g:archive1">
                           <scalar dataType="xsd:string" dictRef="cc:hostname">GINC-ESTREMERA</scalar>
                           <formula concise="C 22.0 H 28.0 N 2.0 O 2.0" formalCharge="0">
                              <atomArray count="22.0 28.0 2.0 2.0" elementType="C H N O"/>
                           </formula>
                           <scalar dataType="xsd:string" dictRef="cc:jobname">ALCAMI</scalar>
                           <scalar dataType="xsd:date">2024-08-06T00:00:00.000</scalar>
                           <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                        </list>
                        <scalar dataType="xsd:string" dictRef="cc:title">Wavefunction Tebufenozide CONF25 gas</scalar>
                        <list dictRef="cc:molecule">
                           <list type="chargemult">
                              <scalar dataType="xsd:string" dictRef="x:formalCharge">0</scalar>
                              <scalar dataType="xsd:string" dictRef="x:spinMultiplicity">1</scalar>
                           </list>
                        </list>
                        <list dictRef="g:archive.namevalue">
                           <scalar dataType="xsd:string">Version=EM64L-G16RevC.01</scalar>
                           <scalar dataType="xsd:string">State=1-A</scalar>
                           <scalar dataType="xsd:string">HF=-1115.5410416</scalar>
                           <scalar dataType="xsd:string">RMSD=3.759e-09</scalar>
                           <scalar dataType="xsd:string">Dipole=2.126615,0.7450838,0.8891579</scalar>
                           <scalar dataType="xsd:string">Quadrupole=0.1592382,-0.4490287,0.2897905,-7.2267199,-1.859944,-0.5763591</scalar>
                           <scalar dataType="xsd:string">PG=C01 [X(C22H28N2O2)]</scalar>
                        </list>
                     </list>
                  </list>
                  <list id="molRoot0">
                     <module id="moleculeRoot">
                        <list type="molecule">
                           <atom elementType="O" id="a1"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-3.5871734212</scalar>
                           <scalar dataType="xsd:string">-1.5304415795</scalar>
                           <scalar dataType="xsd:string">0.5699077766</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="O" id="a2"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-1.0406276707</scalar>
                           <scalar dataType="xsd:string">1.0579613298</scalar>
                           <scalar dataType="xsd:string">-1.9584818119</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="N" id="a3"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-2.3932017593</scalar>
                           <scalar dataType="xsd:string">0.412681865</scalar>
                           <scalar dataType="xsd:string">0.3836863067</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="N" id="a4"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-1.1108185501</scalar>
                           <scalar dataType="xsd:string">0.9340297137</scalar>
                           <scalar dataType="xsd:string">0.3122516338</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a5"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-3.5866474775</scalar>
                           <scalar dataType="xsd:string">1.3355188498</scalar>
                           <scalar dataType="xsd:string">0.2666427782</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a6"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-4.3840495778</scalar>
                           <scalar dataType="xsd:string">0.9607213051</scalar>
                           <scalar dataType="xsd:string">-0.9934106604</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a7"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-4.4442203385</scalar>
                           <scalar dataType="xsd:string">1.2059100028</scalar>
                           <scalar dataType="xsd:string">1.5372936813</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a8"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-3.087243451</scalar>
                           <scalar dataType="xsd:string">2.7798131371</scalar>
                           <scalar dataType="xsd:string">0.1382157385</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a9"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-2.5127671545</scalar>
                           <scalar dataType="xsd:string">-0.9629032539</scalar>
                           <scalar dataType="xsd:string">0.4845680082</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a10"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-1.2089895592</scalar>
                           <scalar dataType="xsd:string">-1.7236410241</scalar>
                           <scalar dataType="xsd:string">0.5266120873</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a11"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-0.4537422075</scalar>
                           <scalar dataType="xsd:string">1.0818554772</scalar>
                           <scalar dataType="xsd:string">-0.8906382961</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a12"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-0.6980584588</scalar>
                           <scalar dataType="xsd:string">-2.1306831902</scalar>
                           <scalar dataType="xsd:string">1.7591038105</scalar>
                        </list>
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                           <atom elementType="C" id="a13"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-0.5294490774</scalar>
                           <scalar dataType="xsd:string">-2.029025726</scalar>
                           <scalar dataType="xsd:string">-0.651010139</scalar>
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                           <atom elementType="C" id="a14"/>
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                           <scalar dataType="xsd:string">1.0239912371</scalar>
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                           <scalar dataType="xsd:string">-0.7730212818</scalar>
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                           <scalar dataType="xsd:string">0.506920262</scalar>
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                           <scalar dataType="xsd:string">1.8274252836</scalar>
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                           <scalar dataType="xsd:string">0.6845362842</scalar>
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                           <scalar dataType="xsd:string">-0.6068396807</scalar>
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                           <atom elementType="C" id="a17"/>
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      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
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               <parameter dictRef="g:keyword">
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               <parameter dictRef="g:keyword">
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               <parameter dictRef="g:keyword">
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               <parameter dictRef="g:keyword">
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                  </atom>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.86192"
                        y3="-1.354443"
                        z3="-2.501428">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.915535"
                        y3="-3.404391"
                        z3="-0.027526">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.368906"
                        y3="-3.912018"
                        z3="-0.896288">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.102069"
                        y3="-3.03001"
                        z3="-1.755401">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.595153"
                        y3="-0.659343"
                        z3="-1.369327">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a37"
                        x3="-1.869591"
                        y3="2.371507"
                        z3="-1.821093">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.024805"
                        y3="0.947852"
                        z3="2.134512">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a39"
                        x3="1.390324"
                        y3="4.041856"
                        z3="0.409881">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a40"
                        x3="1.13852"
                        y3="0.64528"
                        z3="-0.823167">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a41"
                        x3="1.726272"
                        y3="-2.941717"
                        z3="1.454993">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a42"
                        x3="-0.186683"
                        y3="3.842037"
                        z3="-2.935682">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a43"
                        x3="-0.478746"
                        y3="5.201652"
                        z3="-1.852128">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a44"
                        x3="1.148658"
                        y3="4.538975"
                        z3="-2.005157">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a45"
                        x3="1.901675"
                        y3="1.717227"
                        z3="2.573573">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a46"
                        x3="1.671214"
                        y3="3.458395"
                        z3="2.774074">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a47"
                        x3="0.563466"
                        y3="2.316266"
                        z3="3.552782">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a48"
                        x3="3.565995"
                        y3="0.852372"
                        z3="-1.134687">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a49"
                        x3="4.178457"
                        y3="-2.737534"
                        z3="1.130879">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a50"
                        x3="5.81983"
                        y3="0.226381"
                        z3="-0.351391">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a51"
                        x3="6.070605"
                        y3="-1.227645"
                        z3="0.60116">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a52"
                        x3="5.747018"
                        y3="-2.641853"
                        z3="-1.464183">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a53"
                        x3="7.073865"
                        y3="-1.487462"
                        z3="-1.675472">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a54"
                        x3="5.496876"
                        y3="-1.179372"
                        z3="-2.421653">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
               </atomArray>
               <bondArray/>
               <formula concise="C22H28N2O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">324.24759999999975</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1/22C.2N.2O.28H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;3;4;1;2;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/rA:54nO0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.86,.9479,.1898;-.6525,-1.7518,1.6045;-2.356,-.6983,-.3242;-1.0072,-.9644,-.5005;-3.3638,-1.8217,-.4338;-4.0579,-2.0023,.9262;-4.3739,-1.4796,-1.5426;-2.6274,-3.1156,-.8016;-2.7059,.595,.0247;-1.5552,1.5652,.1471;-.1986,-1.3411,.5507;-1.2642,2.4139,-.921;-.8004,1.624,1.3169;1.2665,-1.2043,.2886;-.2046,3.3219,-.835;.2735,2.5115,1.4202;.5555,3.3504,.3382;1.7923,-.1275,-.4345;2.139,-2.133,.8637;4.0495,-.9392,-.045;.0894,4.2728,-1.9701;1.1472,2.5081,2.6496;3.1693,.0003,-.592;3.5111,-2.006,.6864;5.5394,-.8284,-.2686;5.9936,-1.5789,-1.5333;-3.3111,-2.2043,1.6962;-4.6217,-1.1117,1.2001;-4.7496,-2.8476,.8716;-4.9188,-.566,-1.3114;-5.0921,-2.2975,-1.6455;-3.8619,-1.3544,-2.5014;-1.9155,-3.4044,-.0275;-3.3689,-3.912,-.8963;-2.1021,-3.03,-1.7554;-.5952,-.6593,-1.3693;-1.8696,2.3715,-1.8211;-1.0248,.9479,2.1345;1.3903,4.0419,.4099;1.1385,.6453,-.8232;1.7263,-2.9417,1.455;-.1867,3.842,-2.9357;-.4787,5.2017,-1.8521;1.1487,4.539,-2.0052;1.9017,1.7172,2.5736;1.6712,3.4584,2.7741;.5635,2.3163,3.5528;3.566,.8524,-1.1347;4.1785,-2.7375,1.1309;5.8198,.2264,-.3514;6.0706,-1.2276,.6012;5.747,-2.6419,-1.4642;7.0739,-1.4875,-1.6755;5.4969,-1.1794,-2.4217;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">oldchk=opt-b3lyp-pople.chk</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/29=2,38=1,172=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=6/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=1,10=2,108=10/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">9/41=10,42=1,48=1,70=2/14</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/5=1,9=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">Electronic spectrum Tebufenozide CONF25 gas</scalar>
                  </module>
                  <module cmlx:templateRef="l101.redundantcoords">
                     <scalar cmlx:templateRef="redundant"
                             dataType="xsd:string"
                             dictRef="g:redundant">Redundant internal coordinates found in file.  (old form).</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="54">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="54">16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="54">15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="54">0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="54">5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /usr/local/gaussian/gaussian16/g16/l101.exe)</scalar>
                  </list>
               </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">6-311+G(d,p)</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(5D, 7F)</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>
                     <list cmlx:templateRef="symmadaptcart">
                        <array dataType="xsd:integer" dictRef="cc:adapted" size="1">766</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <list cmlx:templateRef="symmadapt">
                        <array dataType="xsd:integer" dictRef="cc:adapted" size="1">740</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <scalar dataType="xsd:integer" dictRef="cc:basiscount">740</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:primbasis">1160</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">766</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:alphae">95</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:betae">95</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2406.7468364593</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">54</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor=  402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX=  0.200000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  0.800000  0.720000  1.000000  0.810000 ScalE2=  1.000000  1.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=131</scalar>
                  </module>
                  <module cmlx:templateRef="l301.dispersion">
                     <scalar dataType="xsd:string" dictRef="g:empdispersion">Grimme-D3</scalar>
                     <scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.0651092455</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C22H28N2O2</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.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2649579 0.1514070 0.1155693</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">One-electron integral symmetry used in STVInt</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 740 RedAO= T EigKep= 2.13D-06 NBF= 740</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 734 1.00D-06 EigRej= 9.86D-07 NBFU= 734</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= 5 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= 764 764 764 764 764 MxSgAt= 54 MxSgA2= 54.</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="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1115.54104162775</scalar>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1115.54104163</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.110591860509e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.407555226562e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.774740597211e+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">NGot= 11324620800 LenX= 11323432474 LenY= 11322844952</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l914">
                  <module cmlx:templateRef="l914_excitations">
                     <module cmlx:templateRef="l914_excitations1">
                        <list cmlx:templateRef="l914_excit1">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_enumber">1</scalar>
                              <scalar dataType="xsd:string" dictRef="g:tddft_ttype">Singlet-A</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_eenergy">4.5290</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">273.76</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0127</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_s2">0.000</scalar>
                           </list>
                        </list>
                        <list cmlx:templateRef="l914_excit2">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">95</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">96</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.69066</scalar>
                           </list>
                        </list>
                        <list cmlx:templateRef="l914_tote">
                           <scalar dataType="xsd:double" dictRef="g:tddft_totale">-1115.37460377</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l914_excitations1">
                        <list cmlx:templateRef="l914_excit1">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_enumber">2</scalar>
                              <scalar dataType="xsd:string" dictRef="g:tddft_ttype">Singlet-A</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_eenergy">4.6352</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">267.48</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0213</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_s2">0.000</scalar>
                           </list>
                        </list>
                        <list cmlx:templateRef="l914_excit2">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">89</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">96</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.28975</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">90</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">96</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.10093</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">92</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">96</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.10335</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">93</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">96</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.39585</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">94</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">96</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.45262</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">95</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">96</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.10644</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l914_excitations1">
                        <list cmlx:templateRef="l914_excit1">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_enumber">3</scalar>
                              <scalar dataType="xsd:string" dictRef="g:tddft_ttype">Singlet-A</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_eenergy">4.7133</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">263.05</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0059</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_s2">0.000</scalar>
                           </list>
                        </list>
                        <list cmlx:templateRef="l914_excit2">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">89</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">96</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.19354</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">90</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">96</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.11819</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">93</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">96</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.38753</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">94</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">96</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.51704</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l914_excitations1">
                        <list cmlx:templateRef="l914_excit1">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_enumber">4</scalar>
                              <scalar dataType="xsd:string" dictRef="g:tddft_ttype">Singlet-A</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_eenergy">4.9804</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">248.94</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0090</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_s2">0.000</scalar>
                           </list>
                        </list>
                        <list cmlx:templateRef="l914_excit2">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">90</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">96</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.39956</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">91</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">96</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.11727</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">92</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">96</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.41610</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">92</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">97</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.14982</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">93</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">97</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.25452</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">94</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">97</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.12048</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">95</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">99</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.12178</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l914_excitations1">
                        <list cmlx:templateRef="l914_excit1">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_enumber">5</scalar>
                              <scalar dataType="xsd:string" dictRef="g:tddft_ttype">Singlet-A</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_eenergy">5.0165</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">247.15</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0028</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_s2">0.000</scalar>
                           </list>
                        </list>
                        <list cmlx:templateRef="l914_excit2">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">94</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">98</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.29373</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">95</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">97</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.39329</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">95</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">99</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.40320</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">95</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">103</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.14443</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l914_excitations1">
                        <list cmlx:templateRef="l914_excit1">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_enumber">6</scalar>
                              <scalar dataType="xsd:string" dictRef="g:tddft_ttype">Singlet-A</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_eenergy">5.0683</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">244.63</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0206</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_s2">0.000</scalar>
                           </list>
                        </list>
                        <list cmlx:templateRef="l914_excit2">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">89</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">96</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.29601</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">90</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">96</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.21263</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">91</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">96</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.19608</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">92</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">96</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.48789</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">92</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">97</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.10612</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">93</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">97</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.19460</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">95</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">99</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.11315</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l914_excitations1">
                        <list cmlx:templateRef="l914_excit1">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_enumber">7</scalar>
                              <scalar dataType="xsd:string" dictRef="g:tddft_ttype">Singlet-A</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_eenergy">5.1346</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">241.47</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0112</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_s2">0.000</scalar>
                           </list>
                        </list>
                        <list cmlx:templateRef="l914_excit2">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">91</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">96</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.25598</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">91</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">99</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.12565</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">91</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">103</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.10134</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">94</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">97</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.18787</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">94</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">98</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.25971</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">94</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">99</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.10523</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">95</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">97</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.23704</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">95</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">98</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.33591</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">95</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">103</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.24186</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l914_excitations1">
                        <list cmlx:templateRef="l914_excit1">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_enumber">8</scalar>
                              <scalar dataType="xsd:string" dictRef="g:tddft_ttype">Singlet-A</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_eenergy">5.2624</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">235.60</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0200</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_s2">0.000</scalar>
                           </list>
                        </list>
                        <list cmlx:templateRef="l914_excit2">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">90</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">96</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.21539</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">91</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">96</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.25568</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">93</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">96</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.15083</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">95</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">97</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.44414</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">95</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">98</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.14954</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">95</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">99</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.29596</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l914_excitations1">
                        <list cmlx:templateRef="l914_excit1">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_enumber">9</scalar>
                              <scalar dataType="xsd:string" dictRef="g:tddft_ttype">Singlet-A</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_eenergy">5.3040</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">233.76</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0648</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_s2">0.000</scalar>
                           </list>
                        </list>
                        <list cmlx:templateRef="l914_excit2">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">90</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">96</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.15290</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">91</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">96</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.44905</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">91</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">103</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.10009</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">92</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">96</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.11471</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">93</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">96</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.14041</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">95</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">97</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.23411</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">95</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">98</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.24055</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">95</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">99</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.10998</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">95</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">103</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.22807</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l914_excitations1">
                        <list cmlx:templateRef="l914_excit1">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_enumber">10</scalar>
                              <scalar dataType="xsd:string" dictRef="g:tddft_ttype">Singlet-A</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_eenergy">5.3652</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">231.09</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0298</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_s2">0.000</scalar>
                           </list>
                        </list>
                        <list cmlx:templateRef="l914_excit2">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">89</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">96</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.20959</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">90</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">96</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.11647</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">91</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">96</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.15159</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">93</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">96</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.16184</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">93</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">97</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.12733</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">94</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">97</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.56284</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">94</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">98</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.13443</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT30614.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Aug  6 08:44:20 2024</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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2.70434 2.71200 2.71887 2.73635 2.73814 2.74656 2.74999 2.75705 2.76374 2.77532 2.78445 2.78794 2.79437 2.80193 2.80914 2.81398 2.82330 2.82635 2.83762 2.84688 2.85245 2.86003 2.87441 2.87488 2.88982 2.89202 2.89944 2.90420 2.91560 2.91892 2.92961 2.93837 2.94131 2.94838 2.95641 2.96417 2.97046 2.98075 2.98568 3.01007 3.01635 3.03770 3.04395 3.05545 3.06043 3.08274 3.10056 3.11863 3.12459 3.13296 3.15671 3.17023 3.19951 3.21017 3.22028 3.23497 3.25045 3.25553 3.27345 3.29888 3.30559 3.31599 3.36341 3.37696 3.39376 3.40989 3.43296 3.44070 3.46478 3.48279 3.53681 3.54068 3.56796 3.58283 3.59761 3.63231 3.66853 3.69491 3.71115 3.73305 3.74180 3.79096 3.79564 3.79912 3.80373 3.80767 3.81289 3.81620 3.82087 3.83315 3.83319 3.83691 3.84456 3.87060 3.89978 3.96396 3.99433 3.99945 4.02394 4.10670 4.13335 4.13973 4.16305 4.18207 4.19494 4.25403 4.26721 4.29418 4.31919 4.34013 4.34737 4.38396 4.39010 4.84677 4.85255 4.90367 4.91309 5.15810 5.19640 5.26937 5.31570 5.36831 5.80489 5.87469 23.62243 23.66496 23.78804 23.87032 23.90577 23.91287 23.92550 23.94818 23.95842 23.96342 23.97739 23.99036 23.99757 24.00266 24.02209 24.02928 24.06026 24.08909 24.09902 24.10496 24.17807 24.19062 35.53227 35.60890 50.04264 50.06838</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </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="54">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="54">O O N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="54">-0.189328 -0.183629 0.279645 0.277167 -0.290266 -0.295776 -0.371180 -0.422341 -0.271567 -0.434354 -0.342086 -0.021267 -0.008939 0.227767 0.410780 0.408259 -0.622609 -0.200258 -0.161034 0.349462 -0.416559 -0.501569 -0.259123 -0.502589 -0.053621 -0.546168 0.171594 0.171490 0.133227 0.182222 0.141786 0.130296 0.167373 0.153747 0.138250 0.244055 0.120322 0.137904 0.101759 0.159097 0.144978 0.139277 0.178751 0.137407 0.172673 0.136744 0.154724 0.113006 0.120906 0.133768 0.137587 0.138216 0.142184 0.137843</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">5.3369 -0.0658 -3.0700</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.1572</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-158.4516 -153.0877 -157.0343</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">7.9172 5.5740 -0.3806</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-2.2605 3.1035 -0.8431 7.9172 5.5740 -0.3806</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">108.5913 1.2032 -2.5515 13.7722 -55.7983 -9.8150 -7.7353 16.0841 -9.3765 -6.1674</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8139.7422 -4224.1962 -1455.6828 105.4585 16.2345 61.0369 -70.1014 7.8298 7.3751 -2046.0991 -1641.7293 -960.5880 -40.2642 57.6491 -8.7716</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
                  <array dataType="xsd:string" delimiter="|" size="639">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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>
               </property>
               <property dictRef="cc:occupiedorbs">
                  <array dataType="xsd:string" delimiter="|" size="95">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="ginc">
                     <list dictRef="g:archive">
                        <list dictRef="g:archive1">
                           <scalar dataType="xsd:string" dictRef="cc:hostname">GINC-ESTREMERA</scalar>
                           <formula concise="C 22.0 H 28.0 N 2.0 O 2.0" formalCharge="0">
                              <atomArray count="22.0 28.0 2.0 2.0" elementType="C H N O"/>
                           </formula>
                           <scalar dataType="xsd:string" dictRef="cc:jobname">ALCAMI</scalar>
                           <scalar dataType="xsd:date">2024-08-06T00:00:00.000</scalar>
                           <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                        </list>
                        <scalar dataType="xsd:string" dictRef="cc:title">Electronic spectrum Tebufenozide CONF25 gas</scalar>
                        <list dictRef="cc:molecule">
                           <list type="chargemult">
                              <scalar dataType="xsd:string" dictRef="x:formalCharge">0</scalar>
                              <scalar dataType="xsd:string" dictRef="x:spinMultiplicity">1</scalar>
                           </list>
                        </list>
                        <list dictRef="g:archive.namevalue">
                           <scalar dataType="xsd:string">Version=EM64L-G16RevC.01</scalar>
                           <scalar dataType="xsd:string">State=1-A</scalar>
                           <scalar dataType="xsd:string">HF=-1115.5410416</scalar>
                           <scalar dataType="xsd:string">RMSD=5.111e-09</scalar>
                           <scalar dataType="xsd:string">PG=C01 [X(C22H28N2O2)]</scalar>
                        </list>
                     </list>
                  </list>
                  <list id="molRoot0">
                     <module id="moleculeRoot">
                        <list type="molecule">
                           <atom elementType="O" id="a1"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-3.5871734212</scalar>
                           <scalar dataType="xsd:string">-1.5304415795</scalar>
                           <scalar dataType="xsd:string">0.5699077766</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="O" id="a2"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-1.0406276707</scalar>
                           <scalar dataType="xsd:string">1.0579613298</scalar>
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                  <atom elementType="H"
                        id="a54"
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                     <property dictRef="g:atomicType">
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                  </atom>
               </atomArray>
               <bondArray/>
               <formula concise="C22H28N2O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">324.24759999999975</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1/22C.2N.2O.28H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;3;4;1;2;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/rA:54nO0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.86,.9479,.1898;-.6525,-1.7518,1.6045;-2.356,-.6983,-.3242;-1.0072,-.9644,-.5005;-3.3638,-1.8217,-.4338;-4.0579,-2.0023,.9262;-4.3739,-1.4796,-1.5426;-2.6274,-3.1156,-.8016;-2.7059,.595,.0247;-1.5552,1.5652,.1471;-.1986,-1.3411,.5507;-1.2642,2.4139,-.921;-.8004,1.624,1.3169;1.2665,-1.2043,.2886;-.2046,3.3219,-.835;.2735,2.5115,1.4202;.5555,3.3504,.3382;1.7923,-.1275,-.4345;2.139,-2.133,.8637;4.0495,-.9392,-.045;.0894,4.2728,-1.9701;1.1472,2.5081,2.6496;3.1693,.0003,-.592;3.5111,-2.006,.6864;5.5394,-.8284,-.2686;5.9936,-1.5789,-1.5333;-3.3111,-2.2043,1.6962;-4.6217,-1.1117,1.2001;-4.7496,-2.8476,.8716;-4.9188,-.566,-1.3114;-5.0921,-2.2975,-1.6455;-3.8619,-1.3544,-2.5014;-1.9155,-3.4044,-.0275;-3.3689,-3.912,-.8963;-2.1021,-3.03,-1.7554;-.5952,-.6593,-1.3693;-1.8696,2.3715,-1.8211;-1.0248,.9479,2.1345;1.3903,4.0419,.4099;1.1385,.6453,-.8232;1.7263,-2.9417,1.455;-.1867,3.842,-2.9357;-.4787,5.2017,-1.8521;1.1487,4.539,-2.0052;1.9017,1.7172,2.5736;1.6712,3.4584,2.7741;.5635,2.3163,3.5528;3.566,.8524,-1.1347;4.1785,-2.7375,1.1309;5.8198,.2264,-.3514;6.0706,-1.2276,.6012;5.747,-2.6419,-1.4642;7.0739,-1.4875,-1.6755;5.4969,-1.1794,-2.4217;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">oldchk=opt-b3lyp-pople.chk</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/29=2,38=1,172=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=6/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/5=1,9=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">Single Point Tebufenozide CONF25 gas</scalar>
                  </module>
                  <module cmlx:templateRef="l101.redundantcoords">
                     <scalar cmlx:templateRef="redundant"
                             dataType="xsd:string"
                             dictRef="g:redundant">Redundant internal coordinates found in file.  (old form).</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="54">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="54">16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="54">15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="54">0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="54">5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /usr/local/gaussian/gaussian16/g16/l101.exe)</scalar>
                  </list>
               </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">6-311+G(3df,2p)</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(5D, 7F)</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>
                     <list cmlx:templateRef="symmadaptcart">
                        <array dataType="xsd:integer" dictRef="cc:adapted" size="1">1422</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <list cmlx:templateRef="symmadapt">
                        <array dataType="xsd:integer" dictRef="cc:adapted" size="1">1266</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <scalar dataType="xsd:integer" dictRef="cc:basiscount">1266</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:primbasis">1816</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">1422</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:alphae">95</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:betae">95</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2406.7468364593</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">54</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor=  402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX=  0.200000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  0.800000  0.720000  1.000000  0.810000 ScalE2=  1.000000  1.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=131</scalar>
                  </module>
                  <module cmlx:templateRef="l301.dispersion">
                     <scalar dataType="xsd:string" dictRef="g:empdispersion">Grimme-D3</scalar>
                     <scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.0651092455</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C22H28N2O2</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.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2649579 0.1514070 0.1155693</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">One-electron integral symmetry used in STVInt</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 1266 RedAO= T EigKep= 1.09D-06 NBF= 1266</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 1259 1.00D-06 EigRej= 9.59D-07 NBFU= 1259</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= 5 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= 1407 1407 1407 1407 1407 MxSgAt= 54 MxSgA2= 54.</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="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1115.54856652821</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1115.61507657073</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.066510042518</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1115.61504300124</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000033569483</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1115.61525199356</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000208992315</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1115.61531936824</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000067374682</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1115.61532511776</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005749521</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1115.61532536946</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000251696</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1115.61532540667</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000037208</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1115.61532540918</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002515</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1115.61532540944</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000255</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1115.61532540950</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000060</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1115.61532540921</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000291</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">-1115.61532541</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.110297125594e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.407625869657e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.775031691440e+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">NGot= 11324620800 LenX= 11320552002 LenY= 11318528496</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT26708S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Aug  6 09:40:08 2024</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="95">-19.10288 -19.09502 -14.37735 -14.37652 -10.28550 -10.27808 -10.22391 -10.19864 -10.19673 -10.19287 -10.19199 -10.19053 -10.18968 -10.18940 -10.18730 -10.18648 -10.18572 -10.17853 -10.17468 -10.17451 -10.17380 -10.17282 -10.16849 -10.16029 -10.15316 -10.14423 -1.06984 -1.04318 -0.99845 -0.88134 -0.87171 -0.85952 -0.80939 -0.79704 -0.79080 -0.77216 -0.76328 -0.74419 -0.70104 -0.69153 -0.69041 -0.68460 -0.66563 -0.64871 -0.62834 -0.62299 -0.59424 -0.59149 -0.58374 -0.57720 -0.53896 -0.52079 -0.49654 -0.49297 -0.48789 -0.48491 -0.48033 -0.45819 -0.44700 -0.44359 -0.44011 -0.43869 -0.43372 -0.43137 -0.42674 -0.42400 -0.42232 -0.42001 -0.41649 -0.41309 -0.41139 -0.40421 -0.39474 -0.38876 -0.38656 -0.37894 -0.37104 -0.36913 -0.36630 -0.36219 -0.35922 -0.35575 -0.35237 -0.34810 -0.34626 -0.33962 -0.33651 -0.29295 -0.28256 -0.27326 -0.26999 -0.26340 -0.25953 -0.24980 -0.24336</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="1164">-0.05412 -0.03209 -0.02376 -0.02134 -0.01271 0.00014 0.00302 0.00759 0.01024 0.01655 0.01846 0.01885 0.02292 0.02751 0.03320 0.03400 0.03824 0.04275 0.04434 0.04585 0.04755 0.05434 0.05582 0.05752 0.06266 0.06559 0.06716 0.06897 0.07373 0.07405 0.07857 0.08206 0.08490 0.08690 0.09095 0.09418 0.09704 0.10071 0.10392 0.10430 0.11024 0.11305 0.11588 0.11862 0.11967 0.12286 0.12460 0.12621 0.13012 0.13348 0.13445 0.13642 0.13787 0.14069 0.14240 0.14577 0.15073 0.15234 0.15736 0.15962 0.16312 0.16354 0.16728 0.17077 0.17298 0.17366 0.17624 0.17721 0.17927 0.18308 0.18596 0.18764 0.19014 0.19321 0.19464 0.19694 0.19844 0.20051 0.20324 0.20593 0.20780 0.20818 0.21240 0.21487 0.21544 0.21761 0.22042 0.22095 0.22208 0.22716 0.22755 0.23077 0.23128 0.23418 0.23595 0.23864 0.24069 0.24498 0.24599 0.24911 0.25266 0.25392 0.25544 0.25825 0.25923 0.26081 0.26356 0.26403 0.26872 0.26916 0.27405 0.27507 0.27777 0.28181 0.28358 0.28691 0.29024 0.29292 0.29384 0.30084 0.30354 0.30515 0.30576 0.30731 0.31005 0.31218 0.31492 0.31830 0.32156 0.32687 0.33051 0.33186 0.33288 0.33885 0.33987 0.34045 0.34383 0.34418 0.34890 0.35306 0.35452 0.35840 0.36121 0.36324 0.36627 0.36786 0.37370 0.37532 0.37866 0.38550 0.38595 0.38900 0.39217 0.39411 0.39929 0.40123 0.40863 0.41056 0.41232 0.41745 0.42068 0.42168 0.42622 0.42885 0.43153 0.43384 0.43964 0.44275 0.44355 0.44823 0.45144 0.45561 0.45779 0.46043 0.46306 0.46419 0.47016 0.47679 0.47859 0.47994 0.48497 0.49130 0.49216 0.49253 0.49924 0.50305 0.50535 0.50929 0.51267 0.51498 0.51823 0.51913 0.52205 0.52727 0.52881 0.53263 0.53857 0.54008 0.54110 0.54436 0.54625 0.54810 0.55090 0.55662 0.56183 0.56410 0.56639 0.56820 0.57203 0.57476 0.57906 0.57969 0.58238 0.58312 0.58762 0.58806 0.59106 0.59463 0.59549 0.59899 0.60093 0.60503 0.60688 0.60936 0.61167 0.61663 0.61719 0.62348 0.62762 0.62925 0.63185 0.63654 0.64003 0.64159 0.64596 0.64637 0.64817 0.65186 0.65388 0.65674 0.66247 0.66656 0.66712 0.67204 0.67555 0.67996 0.68426 0.68783 0.68857 0.69085 0.69573 0.69802 0.70144 0.70441 0.70818 0.70881 0.71491 0.72019 0.72114 0.72699 0.72825 0.73139 0.73298 0.73993 0.74509 0.74553 0.75047 0.75698 0.75983 0.76294 0.76582 0.77046 0.77411 0.77510 0.78077 0.78228 0.78629 0.78947 0.79598 0.80404 0.80637 0.81161 0.81510 0.82005 0.82389 0.82665 0.83111 0.83314 0.83884 0.84048 0.84299 0.85092 0.85327 0.86118 0.86246 0.86489 0.86751 0.87110 0.88129 0.88247 0.88851 0.89272 0.89578 0.89661 0.90667 0.90806 0.91435 0.91728 0.91900 0.92813 0.92949 0.93537 0.93806 0.93989 0.94795 0.95217 0.95520 0.95655 0.96319 0.97036 0.97327 0.97790 0.98390 0.99105 0.99285 0.99670 1.00145 1.00447 1.01166 1.01664 1.02020 1.02149 1.02583 1.03344 1.03514 1.04065 1.04660 1.05417 1.05765 1.06293 1.06583 1.07011 1.07295 1.07999 1.08487 1.08832 1.09404 1.09654 1.09932 1.10221 1.10898 1.11317 1.11680 1.11803 1.12413 1.12754 1.13013 1.13258 1.13646 1.14281 1.14725 1.15448 1.15956 1.16275 1.16760 1.17243 1.17387 1.17953 1.18246 1.18439 1.18798 1.18985 1.19447 1.20371 1.20534 1.20976 1.21057 1.21405 1.21871 1.22265 1.22488 1.22715 1.23206 1.23519 1.23604 1.23838 1.24038 1.24785 1.25272 1.25657 1.26304 1.26453 1.26656 1.27179 1.27470 1.27839 1.28476 1.29009 1.29116 1.29741 1.30236 1.30747 1.31044 1.31366 1.31616 1.31925 1.32126 1.32442 1.33053 1.33264 1.33415 1.34489 1.34765 1.35120 1.35720 1.35942 1.36423 1.36719 1.37086 1.37258 1.37817 1.37965 1.38514 1.38832 1.38984 1.39550 1.39943 1.40107 1.40757 1.41505 1.41675 1.41712 1.41973 1.42654 1.43407 1.43507 1.43865 1.44164 1.45070 1.45367 1.45451 1.46504 1.46616 1.47021 1.47535 1.48308 1.48423 1.48814 1.49531 1.49602 1.49838 1.50351 1.50816 1.51211 1.51351 1.52164 1.52394 1.53270 1.53438 1.53853 1.54077 1.54242 1.54573 1.54895 1.55492 1.55799 1.56213 1.56863 1.57333 1.57758 1.58430 1.58783 1.59088 1.59470 1.59722 1.59926 1.61080 1.61577 1.62260 1.62545 1.63105 1.63741 1.64249 1.64568 1.65377 1.65942 1.66185 1.67179 1.67990 1.68438 1.68899 1.69859 1.70747 1.71102 1.71286 1.72200 1.72413 1.73488 1.74382 1.74754 1.75894 1.76384 1.77192 1.78428 1.79122 1.79933 1.80283 1.80555 1.80780 1.81404 1.82097 1.82766 1.82977 1.83389 1.83882 1.84778 1.85734 1.85911 1.86701 1.86945 1.87825 1.88659 1.90909 1.91050 1.91319 1.92154 1.92581 1.92785 1.93641 1.93995 1.94767 1.95184 1.95851 1.96762 1.99537 2.00374 2.00867 2.01358 2.01727 2.02456 2.03446 2.03862 2.04480 2.04739 2.05139 2.05933 2.06476 2.06729 2.07459 2.08311 2.08659 2.09104 2.10595 2.11303 2.11923 2.13037 2.13411 2.13899 2.14508 2.15139 2.15841 2.16199 2.16303 2.17499 2.18537 2.18899 2.19860 2.20487 2.20985 2.21829 2.22049 2.23011 2.23593 2.25093 2.25914 2.26759 2.27808 2.27977 2.28197 2.29149 2.30313 2.32153 2.33339 2.34546 2.35403 2.35594 2.36341 2.37641 2.38785 2.39455 2.40472 2.42023 2.43211 2.43597 2.45081 2.45827 2.46248 2.47471 2.48790 2.49693 2.50218 2.51601 2.52691 2.53275 2.54392 2.55034 2.55936 2.57179 2.57773 2.58919 2.59892 2.60726 2.62516 2.63078 2.64531 2.65456 2.66932 2.68764 2.70136 2.70757 2.72068 2.72901 2.73830 2.74753 2.75027 2.76883 2.77345 2.77841 2.78205 2.78724 2.79705 2.79969 2.80903 2.82077 2.83158 2.84077 2.84631 2.85419 2.85919 2.86614 2.87047 2.87433 2.87737 2.89189 2.89860 2.90228 2.90695 2.91390 2.91598 2.92005 2.92473 2.93081 2.93548 2.93963 2.94225 2.94728 2.94968 2.96112 2.96484 2.96818 2.97021 2.98043 2.98660 2.99423 2.99909 3.00114 3.00472 3.01007 3.01398 3.02112 3.02532 3.03961 3.04422 3.05524 3.06272 3.06673 3.07131 3.08275 3.08505 3.09070 3.09418 3.10149 3.10429 3.10846 3.11620 3.12131 3.12993 3.13388 3.13946 3.15241 3.15271 3.15681 3.16185 3.16477 3.17336 3.17446 3.18163 3.18522 3.19246 3.20819 3.21220 3.21781 3.21962 3.22688 3.23103 3.23569 3.23619 3.24139 3.25520 3.26204 3.26334 3.26373 3.27549 3.27680 3.27859 3.28245 3.29038 3.29609 3.30462 3.30838 3.31983 3.32217 3.32457 3.32996 3.33693 3.34704 3.34900 3.35388 3.35752 3.36728 3.37350 3.38379 3.38559 3.38975 3.39358 3.40889 3.40964 3.42105 3.42730 3.43884 3.43990 3.44562 3.45648 3.46018 3.46472 3.46852 3.47324 3.47956 3.49503 3.49633 3.49846 3.50816 3.51237 3.51746 3.52119 3.52657 3.53649 3.54627 3.55376 3.56024 3.56638 3.57624 3.57685 3.59175 3.60625 3.60757 3.62384 3.63005 3.64115 3.64602 3.64947 3.65706 3.67340 3.67999 3.68897 3.69481 3.69881 3.70674 3.71573 3.72394 3.73332 3.74177 3.74361 3.75274 3.76198 3.76761 3.77560 3.78439 3.79469 3.80505 3.81667 3.81780 3.83222 3.83392 3.84066 3.85261 3.85598 3.86534 3.87032 3.87809 3.89054 3.90199 3.91150 3.92596 3.93565 3.94200 3.94593 3.95082 3.96313 3.96662 3.97620 3.98183 3.98676 3.99194 4.00113 4.00281 4.00877 4.01748 4.02763 4.04158 4.05852 4.06903 4.08060 4.09160 4.09475 4.10319 4.11406 4.11943 4.12718 4.14627 4.15284 4.17301 4.17549 4.18627 4.19944 4.20861 4.21500 4.22091 4.23310 4.24301 4.25445 4.25975 4.27610 4.28007 4.29358 4.30457 4.30725 4.31110 4.31510 4.32198 4.32350 4.33064 4.33530 4.33834 4.34236 4.34888 4.35011 4.35278 4.35804 4.36317 4.36623 4.37043 4.37863 4.38560 4.39250 4.39402 4.40001 4.40584 4.40933 4.41601 4.41694 4.43222 4.43791 4.44709 4.45256 4.45651 4.45760 4.47363 4.47860 4.48912 4.49545 4.49829 4.50906 4.51329 4.51618 4.52391 4.53494 4.53572 4.54313 4.55576 4.55888 4.56508 4.57589 4.58429 4.58900 4.59532 4.59669 4.61061 4.61688 4.62253 4.62699 4.63098 4.63626 4.64248 4.65683 4.66075 4.66235 4.66699 4.67473 4.68406 4.69225 4.70480 4.72073 4.72919 4.73396 4.74546 4.75386 4.75863 4.77056 4.77585 4.78090 4.78537 4.78797 4.81223 4.81602 4.83446 4.84905 4.86962 4.88593 4.89366 4.90231 4.91834 4.92116 4.92846 4.94316 4.96821 4.98902 4.99903 5.02495 5.04711 5.06612 5.07450 5.13032 5.13689 5.15945 5.16456 5.18031 5.20438 5.25098 5.27942 5.35710 5.37478 5.40596 5.42010 5.43466 5.48202 5.49022 5.49436 5.49785 5.49814 5.50948 5.57289 5.59283 5.62142 5.65298 5.65574 5.68371 5.73569 5.73861 5.74856 5.75609 5.76559 5.77057 5.78374 5.79599 5.79725 5.80694 5.81151 5.81936 5.82898 5.83651 5.84828 5.85696 5.86746 5.89291 5.90718 5.91546 5.93741 5.94468 5.95158 5.95692 5.97586 5.98221 6.01103 6.05873 6.09861 6.15312 6.19430 6.34635 6.35400 6.36969 6.49795 6.53323 6.58854 6.75297 6.86142 6.94263 6.98498 7.10473 7.14225 7.16769 7.16949 7.18196 7.19092 7.19203 7.20546 7.21647 7.22228 7.22532 7.23120 7.25844 7.26558 7.28048 7.29247 7.30151 7.31375 7.31768 7.32504 7.33608 7.33716 7.34708 7.35814 7.36178 7.36668 7.37211 7.38417 7.39290 7.40999 7.41890 7.43202 7.45152 7.46781 7.47216 7.48053 7.48654 7.50338 7.51044 7.51737 7.53145 7.54727 7.56211 7.57132 7.58248 7.60598 7.61431 7.62495 7.63958 7.64996 7.66862 7.67658 7.68723 7.69645 7.72767 7.74473 7.75785 7.76388 7.77137 7.77699 7.78822 7.84287 7.87100 7.87786 7.88894 7.90049 7.91030 7.94070 7.94653 7.96064 7.96916 7.98460 7.99391 8.01652 8.01881 8.02827 8.04597 8.05467 8.06230 8.07539 8.08529 8.09560 8.11555 8.16353 8.17502 8.18721 8.23203 8.26476 8.30870 8.31820 8.33066 8.34065 8.34288 8.34773 8.35888 8.40198 8.41170 8.42007 8.43264 8.48465 8.50015 8.62949 8.64229 8.66748 8.67111 8.71385 8.78256 8.80791 9.38593 9.38787 10.44210 10.56761 10.59929 10.61950 10.71210 11.00928 11.09049 11.29131 11.37093 11.91347 14.46774 14.48093 14.50215 14.51290 14.71260 14.72117 14.88004 14.88858 15.12686 15.14818 24.08695 24.12070 24.28685 24.31674 24.40544 24.41552 24.44267 24.45165 24.47977 24.52271 24.93346 24.99224 25.00024 25.00962 25.18811 25.22182 25.35342 25.38754 25.40197 25.42410 25.77816 25.78102 36.09843 36.13555 50.49225 50.52228</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </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="54">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="54">O O N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="54">-0.727903 -0.724215 -0.225252 0.250142 -0.706638 -0.187554 -0.258647 -0.218102 0.644970 0.092055 0.483609 -0.481488 -0.451135 0.096376 0.608882 0.438579 -0.764932 -0.065459 -0.274656 0.884006 -0.465127 -0.521966 -0.382079 -0.465092 -0.301458 -0.554301 0.181083 0.178853 0.150268 0.186239 0.153874 0.139961 0.178493 0.158087 0.142834 0.157278 0.133177 0.149057 0.114489 0.237258 0.156088 0.137860 0.171588 0.134166 0.176227 0.132299 0.150378 0.125129 0.126435 0.127149 0.129395 0.153207 0.142978 0.153537</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">5.2729 -0.0532 -3.0248</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.0791</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-158.2657 -152.9862 -156.8121</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">7.6204 5.4117 -0.1528</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-2.2443 3.0351 -0.7908 7.6204 5.4117 -0.1528</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">106.9864 1.3215 -2.3317 12.7845 -54.6677 -9.5593 -7.8681 15.4487 -8.9950 -5.9046</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8134.7701 -4224.7738 -1455.6654 101.3453 15.6150 57.4347 -65.8094 7.0556 7.4877 -2046.0907 -1639.3007 -960.7666 -38.6269 55.2282 -8.8951</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
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               </property>
               <property dictRef="cc:occupiedorbs">
                  <array dataType="xsd:string" delimiter="|" size="95">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="ginc">
                     <list dictRef="g:archive">
                        <list dictRef="g:archive1">
                           <scalar dataType="xsd:string" dictRef="cc:hostname">GINC-ESTREMERA</scalar>
                           <formula concise="C 22.0 H 28.0 N 2.0 O 2.0" formalCharge="0">
                              <atomArray count="22.0 28.0 2.0 2.0" elementType="C H N O"/>
                           </formula>
                           <scalar dataType="xsd:string" dictRef="cc:jobname">ALCAMI</scalar>
                           <scalar dataType="xsd:date">2024-08-06T00:00:00.000</scalar>
                           <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                        </list>
                        <scalar dataType="xsd:string" dictRef="cc:title">Single Point Tebufenozide CONF25 gas</scalar>
                        <list dictRef="cc:molecule">
                           <list type="chargemult">
                              <scalar dataType="xsd:string" dictRef="x:formalCharge">0</scalar>
                              <scalar dataType="xsd:string" dictRef="x:spinMultiplicity">1</scalar>
                           </list>
                        </list>
                        <list dictRef="g:archive.namevalue">
                           <scalar dataType="xsd:string">Version=EM64L-G16RevC.01</scalar>
                           <scalar dataType="xsd:string">State=1-A</scalar>
                           <scalar dataType="xsd:string">HF=-1115.6153254</scalar>
                           <scalar dataType="xsd:string">RMSD=3.399e-09</scalar>
                           <scalar dataType="xsd:string">Dipole=2.1017993,0.7307607,0.8767531</scalar>
                           <scalar dataType="xsd:string">Quadrupole=0.09778,-0.3101011,0.2123211,-6.981438,-1.8446742,-0.4380162</scalar>
                           <scalar dataType="xsd:string">PG=C01 [X(C22H28N2O2)]</scalar>
                        </list>
                     </list>
                  </list>
                  <list id="molRoot0">
                     <module id="moleculeRoot">
                        <list type="molecule">
                           <atom elementType="O" id="a1"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-3.5871734212</scalar>
                           <scalar dataType="xsd:string">-1.5304415795</scalar>
                           <scalar dataType="xsd:string">0.5699077766</scalar>
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                           <atom elementType="O" id="a2"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-1.0406276707</scalar>
                           <scalar dataType="xsd:string">1.0579613298</scalar>
                           <scalar dataType="xsd:string">-1.9584818119</scalar>
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                           <atom elementType="N" id="a3"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-2.3932017593</scalar>
                           <scalar dataType="xsd:string">0.412681865</scalar>
                           <scalar dataType="xsd:string">0.3836863067</scalar>
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                           <atom elementType="N" id="a4"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-1.1108185501</scalar>
                           <scalar dataType="xsd:string">0.9340297137</scalar>
                           <scalar dataType="xsd:string">0.3122516338</scalar>
                        </list>
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                           <atom elementType="C" id="a5"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-3.5866474775</scalar>
                           <scalar dataType="xsd:string">1.3355188498</scalar>
                           <scalar dataType="xsd:string">0.2666427782</scalar>
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                           <atom elementType="C" id="a6"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-4.3840495778</scalar>
                           <scalar dataType="xsd:string">0.9607213051</scalar>
                           <scalar dataType="xsd:string">-0.9934106604</scalar>
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                           <atom elementType="C" id="a7"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-4.4442203385</scalar>
                           <scalar dataType="xsd:string">1.2059100028</scalar>
                           <scalar dataType="xsd:string">1.5372936813</scalar>
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                           <atom elementType="C" id="a8"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-3.087243451</scalar>
                           <scalar dataType="xsd:string">2.7798131371</scalar>
                           <scalar dataType="xsd:string">0.1382157385</scalar>
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                        <list type="molecule">
                           <atom elementType="C" id="a9"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-2.5127671545</scalar>
                           <scalar dataType="xsd:string">-0.9629032539</scalar>
                           <scalar dataType="xsd:string">0.4845680082</scalar>
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                           <atom elementType="C" id="a10"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-1.2089895592</scalar>
                           <scalar dataType="xsd:string">-1.7236410241</scalar>
                           <scalar dataType="xsd:string">0.5266120873</scalar>
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                           <atom elementType="C" id="a11"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-0.4537422075</scalar>
                           <scalar dataType="xsd:string">1.0818554772</scalar>
                           <scalar dataType="xsd:string">-0.8906382961</scalar>
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                           <atom elementType="C" id="a12"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-0.6980584588</scalar>
                           <scalar dataType="xsd:string">-2.1306831902</scalar>
                           <scalar dataType="xsd:string">1.7591038105</scalar>
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                           <scalar dataType="xsd:string">-0.5294490774</scalar>
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