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        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"
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        convention="convention:compchem"
        id="gaussian.log">
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            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 16</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-CIBELES16</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">ALCAMI</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">Optimization Methoprene CONF2 octanol</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G16RevC.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">23-Sep-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>
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               </parameter>
               <parameter dictRef="cc:natoms">
                  <scalar dataType="xsd:integer">56</scalar>
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               <parameter dictRef="cc:betae">
                  <scalar dataType="xsd:integer">86</scalar>
               </parameter>
               <parameter dictRef="cc:alphae">
                  <scalar dataType="xsd:integer">86</scalar>
               </parameter>
               <parameter dictRef="cc:basiscount">
                  <scalar dataType="xsd:integer">688</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">162</scalar>
               </parameter>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">162</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C19H34O3)]</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C19H34O3)]</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">scrf=(smd,Solvent=n-Octanol)</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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                        z3="1.07393"/>
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                        y3="2.87153"
                        z3="1.00094"/>
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                        y3="1.69041"
                        z3="-0.17817"/>
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                        x3="-0.16239"
                        y3="-2.43966"
                        z3="0.95934"/>
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                        x3="-0.22536"
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                        z3="-2.07317"/>
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                        x3="1.42535"
                        y3="-0.48912"
                        z3="-2.55805"/>
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                        y3="-1.68695"
                        z3="-2.75086"/>
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                        y3="-1.7482"
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                        y3="-0.17838"
                        z3="-0.73331"/>
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                        y3="-0.50378"
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                        y3="-1.9661"
                        z3="0.81601"/>
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               <bondArray/>
               <formula concise="C19H34O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">276.20149999999984</scalar>
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               <list cmlx:templateRef="charge">
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                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
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               </list>
               <formula convention="iupac:inchi" inline="InChI=1/19C.3O.34H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;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/rA:56nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9156,2.335,-.5349;4.0865,-.7711,.5013;3.3113,.0488,-1.4282;-3.1763,.4115,.0013;-2.8886,1.6948,.7709;-3.7013,-.7,.9054;-2.1668,2.795,-.0216;-3.9592,-2.0374,.1972;-2.7011,-2.921,.1193;-1.9867,4.0225,.8711;-2.961,3.1905,-1.2615;-5.0697,-2.8146,.8951;-1.5525,-2.2965,-.5935;.0908,2.0151,.3928;-.3406,-2.1071,-.0598;.7715,-1.4307,-.7214;.5348,-.9002,-2.0996;1.9164,-1.3043,-.0149;3.1379,-.6036,-.4208;5.3645,-.1276,.3214;5.2843,1.3213,.7631;6.358,-.9247,1.1383;-2.271,.0804,-.5096;-3.9145,.6002,-.7837;-2.304,1.4546,1.666;-3.8278,2.1135,1.1467;-4.6339,-.3545,1.3644;-3.0054,-.8608,1.7376;-4.2892,-1.8282,-.8279;-2.9715,-3.8449,-.4056;-2.4008,-3.2115,1.1311;-2.9576,4.4653,1.0977;-1.3842,4.7882,.3782;-1.516,3.7839,1.8266;-3.0254,2.3739,-1.9822;-3.9784,3.4778,-.9937;-2.4987,4.0412,-1.7668;-6.0054,-2.2527,.8949;-4.8119,-3.0222,1.9368;-5.2614,-3.7723,.4068;-1.7501,-1.9754,-1.6124;-.1851,1.203,1.0739;.4013,2.8715,1.0009;.962,1.6904,-.1782;-.1624,-2.4397,.9593;-.2254,-.1157,-2.0732;1.4253,-.4891,-2.5581;.1509,-1.6869,-2.7509;1.9523,-1.7482,.9737;5.6449,-.1784,-.7333;6.2608,1.7939,.6491;4.5735,1.8959,.1693;4.9974,1.3978,1.8135;7.3557,-.5038,1.0132;6.3973,-1.9661,.816;6.1169,-.9007,2.2026;</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-6492658/Gau-2555569.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6492658/"</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 scrf=(smd,Solvent=n-Octa</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=1,70=32201,71=1,72=25,74=-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=5,53=25/2</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>
                     </list>
                     <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=1,70=32205,71=1,72=25,74=-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=5,53=25/2</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>
                     </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">Optimization Methoprene CONF2 octanol</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">16 16 16 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 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="56">15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">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 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="56">-0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /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 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 16 16 17 17 17 18 18 20 20 20 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="55">7 14 19 20 19 5 6 23 24 7 25 26 8 27 28 10 11 9 12 29 13 30 31 32 33 34 35 36 37 38 39 40 15 41 42 43 44 16 45 17 18 46 47 48 19 49 21 22 50 51 52 53 54 55 56</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="55">1.4284 1.4056 1.3335 1.4421 1.2126 1.5237 1.526 1.0909 1.094 1.5361 1.0957 1.0948 1.5351 1.0954 1.0966 1.5285 1.5246 1.5394 1.5245 1.097 1.4891 1.0965 1.0946 1.0908 1.0918 1.0916 1.091 1.0906 1.0922 1.0914 1.093 1.092 1.3378 1.0864 1.0953 1.0953 1.091 1.4601 1.0867 1.4957 1.3513 1.0927 1.0827 1.0911 1.4655 1.0844 1.5168 1.5132 1.0925 1.0908 1.09 1.0915 1.0901 1.0908 1.0915</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="101">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 A97 A98 A99 A100 A101</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="101">7 19 5 5 5 6 6 23 4 4 4 7 7 25 4 4 4 8 8 27 1 1 1 5 5 10 6 6 6 9 9 12 8 8 8 13 13 30 7 7 7 32 32 33 7 7 7 35 35 36 8 8 8 38 38 39 9 9 15 1 1 1 42 42 43 13 13 16 15 15 17 16 16 16 46 46 47 16 16 19 2 2 3 2 2 2 21 21 22 20 20 20 51 51 52 20 20 20 54 54 55</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="101">1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="101">14 20 6 23 24 23 24 24 7 25 26 25 26 26 8 27 28 27 28 28 5 10 11 10 11 11 9 12 29 12 29 29 13 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 15 41 41 42 43 44 43 44 44 16 45 45 17 18 18 46 47 48 47 48 48 19 49 49 3 18 18 21 22 50 22 50 50 51 52 53 52 53 53 54 55 56 55 56 56</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="101">117.6034 119.2135 112.285 109.6076 110.1542 109.9877 108.5743 106.0367 115.5539 109.189 109.4853 109.1319 107.8374 105.1297 114.7773 108.1448 109.7574 108.9706 109.2067 105.576 111.4915 111.4223 104.3368 109.225 111.1354 109.1469 112.7109 110.8115 108.388 109.0185 107.9416 107.8111 114.4503 107.8352 109.2551 108.3252 110.0102 106.6519 110.0262 111.3808 112.7381 107.4741 106.8971 108.0861 111.9459 110.7682 110.9638 107.717 107.604 107.6589 111.2175 111.1815 111.7341 107.4712 107.512 107.5138 124.5523 115.6379 119.807 113.502 113.0387 107.1037 107.8093 107.8194 107.2749 125.086 118.6454 116.2198 117.4741 116.861 125.6339 110.0241 113.2464 110.4806 108.0535 106.7009 108.0883 127.3143 117.7963 114.8796 122.708 109.9561 127.335 110.061 106.2279 109.0944 112.376 109.8217 109.1579 109.6403 112.2928 111.1671 107.3617 107.7926 108.4129 109.6062 111.5336 111.7007 107.5653 107.796 108.481</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="101">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="129">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="129">14 14 14 7 7 7 20 20 19 19 19 6 6 6 23 23 23 24 24 24 5 5 5 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 1 1 1 5 5 5 11 11 11 1 1 1 5 5 5 10 10 10 6 6 6 12 12 12 29 29 29 6 6 6 9 9 9 29 29 29 8 8 30 30 31 31 9 9 41 41 13 13 45 45 15 15 15 18 18 18 15 15 17 17 16 16 49 49 2 2 2 22 22 22 50 50 50 2 2 2 21 21 21 50 50 50</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="129">1 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 16 16 18 18 18 18 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="129">7 7 7 14 14 14 19 19 20 20 20 5 5 5 5 5 5 5 5 5 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 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="129">5 10 11 42 43 44 3 18 21 22 50 7 25 26 7 25 26 7 25 26 8 27 28 8 27 28 8 27 28 1 10 11 1 10 11 1 10 11 9 12 29 9 12 29 9 12 29 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 13 30 31 13 30 31 13 30 31 38 39 40 38 39 40 38 39 40 15 41 15 41 15 41 16 45 16 45 17 18 17 18 46 47 48 46 47 48 19 49 19 49 2 3 2 3 51 52 53 51 52 53 51 52 53 54 55 56 54 55 56 54 55 56</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="129">-65.8917 56.427 174.0683 61.3046 -61.8811 -179.8172 1.6048 -178.0868 81.3274 -156.7768 -39.2318 171.4418 48.0027 -66.5978 48.8846 -74.5545 170.845 -67.4193 169.1416 54.5411 -177.7529 60.3735 -54.3318 -55.4109 -177.2845 68.0102 60.2053 -61.6683 -176.3737 -57.9618 178.4637 57.9845 65.5074 -58.0672 -178.5463 179.2008 55.6262 -64.8529 86.2436 -151.2767 -33.1652 -152.3326 -29.8528 88.2587 -37.4711 85.0087 -156.8798 169.4436 50.3708 -71.3353 -66.9409 173.9863 52.2801 54.748 -64.3248 173.9691 54.7111 174.9557 -65.5243 -65.568 54.6766 174.1965 173.9067 -65.8487 53.6713 -58.8887 -179.4933 64.9598 177.6304 57.0258 -58.5211 60.7785 -59.8261 -175.373 60.2083 -59.5162 -179.6427 -175.1884 65.087 -55.0394 -58.2535 -177.9781 61.8955 122.6282 -56.754 -117.0392 63.5786 -0.8156 179.8022 -176.4468 0.9127 2.9113 -179.7292 0.4247 178.5145 -176.9922 1.0976 63.9415 -175.0249 -53.615 -113.9618 7.0718 128.4817 -176.1399 2.6626 1.7748 -179.4227 -175.8413 4.4851 5.3264 -174.3472 178.5069 -62.235 59.4217 60.3382 179.5963 -58.747 -61.3729 57.8852 179.5419 178.0259 59.016 -62.5715 -61.5654 179.4247 57.8372 60.5231 -58.4868 179.9258</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="129">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">710</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">688</array>
                     <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                  </list>
                  <scalar dataType="xsd:integer" dictRef="g:primbasis">1064</scalar>
                  <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">710</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener">1911.2558440710</scalar>
                  <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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= 688 RedAO= T EigKep= 1.22D-06 NBF= 688</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 687 1.00D-06 EigRej= 4.46D-07 NBFU= 687</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 41 out of a maximum of 295</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="162">0.00046 0.00196 0.00200 0.00271 0.00297 0.00354 0.00434 0.00441 0.00472 0.00505 0.00537 0.00573 0.00803 0.01091 0.01187 0.01409 0.01717 0.01828 0.01985 0.02192 0.02393 0.02647 0.02945 0.03433 0.03535 0.03768 0.04030 0.04077 0.04386 0.04648 0.04794 0.04825 0.04894 0.04963 0.05159 0.05248 0.05485 0.05518 0.05537 0.05604 0.05629 0.05634 0.05679 0.05700 0.05713 0.05822 0.05863 0.06442 0.07004 0.07083 0.07256 0.07558 0.07765 0.08126 0.08590 0.08865 0.08963 0.09448 0.10046 0.10690 0.12270 0.12627 0.12862 0.13647 0.14725 0.15321 0.15604 0.15812 0.15892 0.15946 0.15968 0.15992 0.15994 0.15997 0.16000 0.16002 0.16005 0.16010 0.16012 0.16015 0.16040 0.16041 0.16073 0.16091 0.16170 0.16236 0.16281 0.16369 0.16608 0.17152 0.17368 0.18450 0.18663 0.19469 0.21782 0.22252 0.22568 0.22869 0.23538 0.24012 0.25297 0.25660 0.26388 0.28220 0.28892 0.29145 0.29206 0.29730 0.29802 0.30117 0.30196 0.30522 0.30849 0.31342 0.32769 0.33568 0.33665 0.33951 0.34011 0.34068 0.34126 0.34162 0.34196 0.34274 0.34286 0.34322 0.34406 0.34486 0.34521 0.34557 0.34572 0.34577 0.34604 0.34619 0.34638 0.34640 0.34651 0.34665 0.34710 0.34716 0.34736 0.34779 0.34794 0.34857 0.34946 0.35020 0.35211 0.35304 0.35403 0.35497 0.35651 0.37266 0.38515 0.39946 0.42817 0.45925 0.49238 0.54387 0.58138 0.74818 0.90589 1.04943</array>
                  </module>
                  <module cmlx:templateRef="rfo">
                     <list cmlx:templateRef="rfo">
                        <scalar dataType="xsd:double" dictRef="g:lambda">-3.43819854e-09</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
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                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000012 0.000002 0.001787 0.000384</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">-5.621158e-09</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
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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 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 16 16 17 17 17 18 18 20 20 20 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="55">7 14 19 20 19 5 6 23 24 7 25 26 8 27 28 10 11 9 12 29 13 30 31 32 33 34 35 36 37 38 39 40 15 41 42 43 44 16 45 17 18 46 47 48 19 49 21 22 50 51 52 53 54 55 56</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="55">1.4549 1.425 1.3562 1.4651 1.2227 1.5309 1.5345 1.0919 1.0954 1.5442 1.0959 1.0963 1.5455 1.0967 1.0982 1.534 1.5291 1.5521 1.534 1.0979 1.4943 1.0981 1.0962 1.0934 1.0938 1.0929 1.0919 1.0932 1.0935 1.0944 1.0962 1.0949 1.3431 1.0871 1.0939 1.0962 1.0904 1.4621 1.0883 1.5031 1.3585 1.0953 1.0849 1.0941 1.4645 1.0845 1.5216 1.5176 1.0918 1.0936 1.0918 1.0941 1.0933 1.0929 1.094</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="101">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 A97 A98 A99 A100 A101</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="101">7 19 5 5 5 6 6 23 4 4 4 7 7 25 4 4 4 8 8 27 1 1 1 5 5 10 6 6 6 9 9 12 8 8 8 13 13 30 7 7 7 32 32 33 7 7 7 35 35 36 8 8 8 38 38 39 9 9 15 1 1 1 42 42 43 13 13 16 15 15 17 16 16 16 46 46 47 16 16 19 2 2 3 2 2 2 21 21 22 20 20 20 51 51 52 20 20 20 54 54 55</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="101">1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="101">14 20 6 23 24 23 24 24 7 25 26 25 26 26 8 27 28 27 28 28 5 10 11 10 11 11 9 12 29 12 29 29 13 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 15 41 41 42 43 44 43 44 44 16 45 45 17 18 18 46 47 48 47 48 48 19 49 49 3 18 18 21 22 50 22 50 50 51 52 53 52 53 53 54 55 56 55 56 56</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="101">117.5525 118.5473 112.2654 109.0708 110.1426 110.3016 108.4769 106.4164 115.7485 108.9949 109.7758 108.7539 107.342 105.7573 114.9595 108.0605 109.6664 108.8478 108.9992 105.9185 111.2971 110.5268 103.4969 109.8239 111.7795 109.7739 112.5897 111.023 108.2283 109.0341 107.7939 108.0158 114.2987 107.6761 108.7483 108.7068 110.0171 107.1323 109.8999 110.3238 112.0304 108.3158 107.59 108.5687 111.0009 110.6083 110.0972 108.5574 108.0414 108.4534 111.0143 110.7798 111.5122 107.712 107.8996 107.7631 124.4933 115.6239 119.8424 112.3684 112.2274 106.2865 108.9824 108.4862 108.3222 125.4715 118.4416 115.9833 118.0467 117.0294 124.835 109.6954 112.4034 110.1199 108.5639 106.9746 108.9217 127.6089 118.3188 113.9524 122.2879 109.554 128.1554 109.106 105.731 107.646 113.4874 110.2787 110.33 109.7526 111.0616 110.3442 108.2858 108.463 108.8674 109.6788 110.7903 110.7851 108.3955 108.4076 108.715</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="101">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="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">14 14 14 7 7 7 20 20 19 19 19 6 6 6 23 23 23 24 24 24 5 5 5 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 1 1 1 5 5 5 11 11 11 1 1 1 5 5 5 10 10 10 6 6 6 12 12 12 29 29 29 6 6 6 9 9 9 29 29 29 8 8 30 30 31 31 9 9 41 41 13 13 45 45 15 15 15 18 18 18 15 15 17 17 16 16 49 49 2 2 2 22 22 22 50 50 50 2 2 2 21 21 21 50 50</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="128">1 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 16 16 18 18 18 18 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="128">7 7 7 14 14 14 19 19 20 20 20 5 5 5 5 5 5 5 5 5 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 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="128">5 10 11 42 43 44 3 18 21 22 50 7 25 26 7 25 26 7 25 26 8 27 28 8 27 28 8 27 28 1 10 11 1 10 11 1 10 11 9 12 29 9 12 29 9 12 29 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 13 30 31 13 30 31 13 30 31 38 39 40 38 39 40 38 39 40 15 41 15 41 15 41 16 45 16 45 17 18 17 18 46 47 48 46 47 48 19 49 19 49 2 3 2 3 51 52 53 51 52 53 51 52 53 54 55 56 54 55 56 54 55</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="128">-62.2831 60.0351 177.511 59.7641 -63.4762 178.2826 2.5261 -176.9217 81.4169 -156.1873 -38.2589 177.1457 54.2217 -61.1803 54.5825 -68.3415 176.2565 -61.8609 175.2151 59.8131 -177.7169 60.5086 -54.5088 -55.8526 -177.627 67.3556 60.3361 -61.4384 -176.4558 -53.7595 -176.4829 61.4236 69.2914 -53.432 -175.5255 -176.7252 60.5514 -61.5421 88.7882 -148.6427 -30.2566 -149.8651 -27.2959 91.0902 -34.7752 87.794 -153.8199 170.4841 51.1123 -69.9656 -66.3385 174.2898 53.2119 56.9409 -62.4308 176.4913 55.3648 175.9328 -64.2199 -64.5119 56.0561 175.9034 173.366 -66.066 53.7813 -58.5693 -179.4476 64.7883 177.7504 56.872 -58.8921 60.7285 -60.1498 -175.9139 60.4281 -59.199 -179.2194 -174.9671 65.4058 -54.6147 -58.0863 -177.7134 62.2661 116.5195 -61.1567 -123.1751 59.1487 -6.151 176.1728 -174.5761 1.5641 3.0083 179.1484 -3.768 172.9708 -179.9925 -3.2537 63.3344 -175.7807 -54.1417 -113.126 7.7589 129.3979 -173.7181 2.0387 2.775 178.5318 173.727 -5.6794 -2.1859 178.4078 179.6522 -60.6436 60.1784 62.0471 -178.2487 -57.4267 -62.3139 57.3903 178.2124 178.8349 59.2129 -61.5315 -61.6157 178.7623 58.0179 62.7174 -56.9045</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="128">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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">-0.0619895405</scalar>
                  </module>
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">n-Octanol</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">9.862900</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">2.043470</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">C19H34O3</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="0.899523"
                                 y3="2.305417"
                                 z3="0.543849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.140926"
                                 y3="-0.745828"
                                 z3="-0.469172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.348699"
                                 y3="0.066866"
                                 z3="1.456482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="3.136486"
                                 y3="0.356569"
                                 z3="-0.000136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.85991"
                                 y3="1.642351"
                                 z3="-0.7695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.645432"
                                 y3="-0.761437"
                                 z3="-0.905493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.153612"
                                 y3="2.751067"
                                 z3="0.025082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.891435"
                                 y3="-2.101074"
                                 z3="-0.197313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.623939"
                                 y3="-2.97059"
                                 z3="-0.113532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.983458"
                                 y3="3.979866"
                                 z3="-0.867828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.957296"
                                 y3="3.138681"
                                 z3="1.261363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.99033"
                                 y3="-2.891033"
                                 z3="-0.899195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.485322"
                                 y3="-2.332873"
                                 z3="0.603579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.11423"
                                 y3="1.995928"
                                 z3="-0.379346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.273339"
                                 y3="-2.130473"
                                 z3="0.074702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.828373"
                                 y3="-1.441272"
                                 z3="0.740321">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                  <module cmlx:templateRef="l601.state">
                     <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.5564 -1.0779 -3.2194</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.2499</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-122.5233 -138.1903 -143.1104</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-2.1416 8.6897 -5.8714</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">12.0847 -3.5823 -8.5024 -2.1416 8.6897 -5.8714</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-113.8145 16.1094 -1.6084 8.2257 18.4341 -24.0500 5.8049 -6.8305 -7.3399 -1.2323</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8911.6042 -3738.5177 -926.9591 23.2058 137.4578 17.6017 -10.1115 39.4917 -7.3682 -2221.0121 -1868.4967 -779.0826 -49.2615 5.2239 1.7289</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">C19H34O3</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="0.690281"
                                 y3="2.31522"
                                 z3="0.87165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.894556"
                                 y3="-0.816977"
                                 z3="-0.614306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.35716"
                                 y3="-0.501802"
                                 z3="1.557742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.952242"
                                 y3="0.568307"
                                 z3="-0.053217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.434469"
                                 y3="1.795481"
                                 z3="-0.807886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.546109"
                                 y3="-0.486474"
                                 z3="-0.996395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.7568"
                                 y3="2.879242"
                                 z3="0.058572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.038178"
                                 y3="-1.77749"
                                 z3="-0.30384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.921413"
                                 y3="-2.847664"
                                 z3="-0.174829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.214297"
                                 y3="3.998765"
                                 z3="-0.838896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.7208"
                                 y3="3.465101"
                                 z3="1.090869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="5.229297"
                                 y3="-2.385466"
                                 z3="-1.055416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.719943"
                                 y3="-2.393647"
                                 z3="0.588984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.416023"
                                 y3="1.7276"
                                 z3="0.192344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.487193"
                                 y3="-2.277221"
                                 z3="0.068742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.678258"
                                 y3="-1.730687"
                                 z3="0.762194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.521454"
                                 y3="-1.334494"
                                 z3="2.203641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.80798"
                                 y3="-1.556671"
                                 z3="0.028079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.056452"
                                 y3="-0.91603"
                                 z3="0.447298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.181096"
                                 y3="-0.140693"
                                 z3="-0.429953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.970325"
                                 y3="1.363563"
                                 z3="-0.519252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-6.092935"
                                 y3="-0.688971"
                                 z3="-1.512112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.136039"
                                 y3="0.137894"
                                 z3="0.530596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.723823"
                                 y3="0.865211"
                                 z3="0.665382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.72789"
                                 y3="1.468129"
                                 z3="-1.578999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.260258"
                                 y3="2.276023"
                                 z3="-1.345455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.386909"
                                 y3="-0.029049"
                                 z3="-1.531718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.808261"
                                 y3="-0.752134"
                                 z3="-1.765216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.37259"
                                 y3="-1.517758"
                                 z3="0.709087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.352879"
                                 y3="-3.720229"
                                 z3="0.333469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.626727"
                                 y3="-3.17226"
                                 z3="-1.179527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.043527"
                                 y3="4.526779"
                                 z3="-1.317643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.644966"
                                 y3="4.719565"
                                 z3="-0.24496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.567701"
                                 y3="3.612373"
                                 z3="-1.630694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.028836"
                                 y3="2.706561"
                                 z3="1.813358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.613923"
                                 y3="3.862361"
                                 z3="0.60135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.236038"
                                 y3="4.277768"
                                 z3="1.638933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="6.07112"
                                 y3="-1.686916"
                                 z3="-1.087369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.955385"
                                 y3="-2.625147"
                                 z3="-2.089434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.575794"
                                 y3="-3.308439"
                                 z3="-0.579142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="1.89939"
                                 y3="-2.111716"
                                 z3="1.623465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.114995"
                                 y3="0.896892"
                                 z3="-0.452613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-0.972095"
                                 y3="2.459473"
                                 z3="-0.405051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-1.079975"
                                 y3="1.341421"
                                 z3="0.966245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="0.3362"
                                 y3="-2.552687"
                                 z3="-0.97326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="0.204488"
                                 y3="-0.518425"
                                 z3="2.285288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-1.456828"
                                 y3="-1.010379"
                                 z3="2.647468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-0.125472"
                                 y3="-2.17348"
                                 z3="2.783624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-1.79686"
                                 y3="-1.860239"
                                 z3="-1.012976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-5.5590"
                                 y3="-0.411867"
                                 z3="0.557823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-5.926017"
                                 y3="1.879051"
                                 z3="-0.389122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-4.285452"
                                 y3="1.710567"
                                 z3="0.257014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-4.56174"
                                 y3="1.632982"
                                 z3="-1.497802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-7.085105"
                                 y3="-0.238923"
                                 z3="-1.420436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-6.196117"
                                 y3="-1.773103"
                                 z3="-1.419922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-5.698924"
                                 y3="-0.457118"
                                 z3="-2.506016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C19H34O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">276.20149999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi" inline="InChI=1/19C.3O.34H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;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/rA:56nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6903,2.3152,.8717;-3.8946,-.817,-.6143;-3.3572,-.5018,1.5577;2.9522,.5683,-.0532;2.4345,1.7955,-.8079;3.5461,-.4865,-.9964;1.7568,2.8792,.0586;4.0382,-1.7775,-.3038;2.9214,-2.8477,-.1748;1.2143,3.9988,-.8389;2.7208,3.4651,1.0909;5.2293,-2.3855,-1.0554;1.7199,-2.3936,.589;-.416,1.7276,.1923;.4872,-2.2772,.0687;-.6783,-1.7307,.7622;-.5215,-1.3345,2.2036;-1.808,-1.5567,.0281;-3.0565,-.916,.4473;-5.1811,-.1407,-.43;-4.9703,1.3636,-.5193;-6.0929,-.689,-1.5121;2.136,.1379,.5306;3.7238,.8652,.6654;1.7279,1.4681,-1.579;3.2603,2.276,-1.3455;4.3869,-.029,-1.5317;2.8083,-.7521,-1.7652;4.3726,-1.5178,.7091;3.3529,-3.7202,.3335;2.6267,-3.1723,-1.1795;2.0435,4.5268,-1.3176;.645,4.7196,-.245;.5677,3.6124,-1.6307;3.0288,2.7066,1.8134;3.6139,3.8624,.6014;2.236,4.2778,1.6389;6.0711,-1.6869,-1.0874;4.9554,-2.6251,-2.0894;5.5758,-3.3084,-.5791;1.8994,-2.1117,1.6235;-.115,.8969,-.4526;-.9721,2.4595,-.4051;-1.08,1.3414,.9662;.3362,-2.5527,-.9733;.2045,-.5184,2.2853;-1.4568,-1.0104,2.6475;-.1255,-2.1735,2.7836;-1.7969,-1.8602,-1.013;-5.559,-.4119,.5578;-5.926,1.8791,-.3891;-4.2855,1.7106,.257;-4.5617,1.633,-1.4978;-7.0851,-.2389,-1.4204;-6.1961,-1.7731,-1.4199;-5.6989,-.4571,-2.506;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3241443 0.1427053 0.1117014</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= 698 692 692 693 698 MxSgAt= 56 MxSgA2= 56.</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= 688 RedAO= T EigKep= 1.35D-06 NBF= 688</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 687 1.00D-06 EigRej= 5.34D-07 NBFU= 687</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= 699 695 695 699 699 MxSgAt= 56 MxSgA2= 56.</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">1.00578399e+00 -4.24061162e-01 -1.26661694e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="56">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="56">8 8 8 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 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004003193 -0.001371091 -0.009665491</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003612710 -0.005935393 0.012294963</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003056754 0.009827216 -0.014324547</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001053544 -0.000754369 -0.002378711</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001459191 -0.001574576 0.003666353</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001150993 0.001269821 0.002275117</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010458481 0.005063434 0.002705481</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002221088 -0.000235541 -0.000961036</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001897729 -0.002618733 -0.000269322</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000891223 0.004544944 0.003534469</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002581166 0.001279080 -0.004602068</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003677784 -0.002111713 0.001112299</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001856834 -0.001515382 -0.002397547</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011240534 -0.003836694 0.006959596</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002242208 0.000266537 0.000826237</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004324718 -0.001455096 -0.000034987</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000780953 0.002112135 -0.004315955</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003483139 0.000474303 0.002532909</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013180515 -0.007110632 0.001991552</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010219888 0.003910240 -0.001026454</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000363693 0.005035194 0.000188847</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003314756 -0.002637698 0.001744390</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001209176 0.000988227 0.000346695</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000861596 0.000314368 -0.000665242</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001224503 0.000209824 -0.000404345</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000842728 0.000775164 -0.000067071</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001128545 0.000314774 0.000315342</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001130022 -0.000600528 0.000593393</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000144412 0.000504947 -0.000853997</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000708332 -0.001232335 -0.000895190</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000172787 0.000041342 0.001243748</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001919916 0.000030855 -0.000066591</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001393595 0.000044327 -0.001873554</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000790085 -0.001261969 0.000585835</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001295692 -0.001484304 0.000289114</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001658560 0.000273689 0.001285062</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001909923 0.000699543 0.000286384</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001691290 0.001328948 -0.000023973</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000972062 -0.000142997 0.002038120</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000013770 -0.001890871 -0.001062661</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000448919 0.000066363 -0.000118448</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001832485 -0.001190163 -0.000561397</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000758076 0.001889068 -0.000114347</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000348835 -0.000645857 -0.001427797</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000140253 -0.000192279 0.001014454</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001174779 0.001320741 0.000682917</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002193852 0.000731227 0.000593814</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000921180 -0.001906330 -0.000610154</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001461587 0.000622955 0.000406480</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002641101 -0.000476505 -0.000823578</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002135790 0.000312058 -0.000335224</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001850270 -0.000958975 -0.001448149</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000806988 -0.001356438 0.001827828</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001959315 0.001351086 -0.000442826</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001297251 -0.001482642 -0.000975399</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001750602 0.000376700 0.001404665</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.014324547</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.003169562</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">-970.524794430321</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-970.524795472482</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001042161</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-970.524795479462</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006980</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-970.524795484623</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005161</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-970.524795485397</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000774</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-970.524795485352</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000045</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-970.524795485509</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000156</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">-970.524795486</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">7</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.660336523079e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.095453246602e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.240387068225e+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=  1415577600 LenX=  1414555314 LenY=  1414050504</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">PT242277.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2024-09-24T01:39:54.000</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="56">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="56">O O O 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 H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="56">-0.117238 0.047952 -0.366750 0.195580 -0.580075 -0.547672 0.111681 0.394499 -0.996539 -0.581648 -0.645307 -0.679379 0.152504 -0.251435 -0.103202 0.920909 -0.990572 0.023129 -0.434251 -0.049556 -0.347975 -0.557892 0.133654 0.147484 0.165184 0.162970 0.144603 0.154965 0.145098 0.170893 0.163055 0.156025 0.169140 0.164343 0.164874 0.157747 0.154991 0.149702 0.154567 0.141213 0.167941 0.147036 0.150932 0.169846 0.141176 0.182719 0.177602 0.169832 0.153030 0.179211 0.157825 0.166465 0.159335 0.163771 0.157378 0.158630</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="86">-19.16112 -19.11666 -19.10882 -10.30295 -10.22824 -10.22213 -10.20525 -10.19601 -10.17889 -10.17361 -10.17029 -10.16958 -10.16522 -10.15721 -10.15716 -10.15595 -10.15460 -10.15410 -10.15130 -10.15034 -10.14963 -10.14841 -1.10063 -1.02050 -1.01539 -0.83892 -0.81653 -0.79966 -0.79417 -0.76425 -0.74204 -0.71172 -0.69125 -0.69093 -0.68209 -0.67068 -0.66540 -0.64260 -0.59850 -0.58261 -0.55890 -0.55135 -0.53992 -0.53219 -0.50293 -0.48290 -0.47801 -0.47287 -0.47075 -0.46398 -0.45508 -0.45366 -0.44626 -0.44106 -0.42436 -0.42191 -0.41698 -0.41298 -0.40749 -0.40454 -0.39981 -0.39547 -0.38651 -0.38540 -0.37453 -0.37363 -0.37127 -0.36846 -0.36506 -0.35832 -0.35755 -0.35486 -0.35140 -0.34551 -0.33894 -0.33476 -0.32997 -0.32176 -0.31730 -0.30530 -0.30477 -0.30169 -0.29637 -0.27955 -0.25449 -0.23374</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="601">-0.06661 0.00553 0.01301 0.01500 0.01718 0.02376 0.02710 0.02916 0.03418 0.03673 0.03992 0.04256 0.04517 0.04802 0.05481 0.05642 0.05712 0.06234 0.06426 0.06571 0.06915 0.07162 0.07430 0.07850 0.08078 0.08397 0.08554 0.08810 0.09069 0.09501 0.09629 0.09966 0.10209 0.10636 0.10935 0.11307 0.11532 0.11841 0.11976 0.12594 0.12842 0.12936 0.13089 0.13193 0.13332 0.13863 0.14102 0.14729 0.14897 0.15103 0.15552 0.16123 0.16187 0.16731 0.16958 0.17209 0.17510 0.17774 0.18117 0.18219 0.18467 0.18498 0.18748 0.18967 0.19080 0.19314 0.19832 0.20067 0.20286 0.20680 0.20958 0.21365 0.21529 0.21890 0.22095 0.22289 0.22345 0.22602 0.22970 0.23069 0.23193 0.23326 0.23807 0.24040 0.24098 0.24308 0.24432 0.24894 0.25120 0.25399 0.25762 0.25866 0.26074 0.26393 0.26594 0.26767 0.26962 0.27248 0.27308 0.27672 0.27718 0.28226 0.28409 0.28696 0.28946 0.29243 0.29796 0.29934 0.30354 0.30390 0.31133 0.31605 0.31689 0.31979 0.32309 0.32779 0.33041 0.33232 0.33531 0.34029 0.34153 0.34948 0.35168 0.35254 0.36206 0.36463 0.36932 0.37363 0.37524 0.38292 0.38447 0.38799 0.39129 0.40040 0.40593 0.41009 0.41642 0.42093 0.43043 0.43561 0.44047 0.45197 0.45636 0.46069 0.46347 0.46635 0.47431 0.47737 0.48098 0.48842 0.48955 0.49129 0.49714 0.50688 0.50976 0.51513 0.52052 0.52258 0.53037 0.53674 0.54671 0.55269 0.55580 0.55941 0.56377 0.56926 0.57116 0.57347 0.58170 0.58628 0.59242 0.59830 0.60378 0.61429 0.62420 0.62802 0.63069 0.63529 0.64147 0.64488 0.64646 0.64970 0.65976 0.66163 0.66310 0.66741 0.67004 0.67522 0.67662 0.67826 0.68393 0.68602 0.68910 0.69276 0.69845 0.70148 0.70493 0.70713 0.70990 0.71366 0.71813 0.72402 0.72503 0.73361 0.73533 0.74491 0.74817 0.74993 0.75186 0.75702 0.76005 0.76712 0.76990 0.77353 0.77800 0.78075 0.78578 0.78786 0.79172 0.79912 0.80120 0.80610 0.80914 0.82081 0.82473 0.83233 0.83743 0.83964 0.84558 0.85902 0.87158 0.87516 0.87936 0.89618 0.90969 0.92173 0.93481 0.94044 0.95269 0.95959 0.97419 0.98172 0.98320 0.99648 1.00523 1.00779 1.01861 1.02811 1.04188 1.04542 1.04848 1.05627 1.07464 1.08243 1.09732 1.10273 1.10929 1.11644 1.12556 1.13246 1.15019 1.15865 1.16355 1.18111 1.18417 1.19040 1.19865 1.20055 1.22230 1.23345 1.24181 1.24583 1.25091 1.28201 1.29265 1.30215 1.30670 1.31354 1.32338 1.33957 1.34253 1.35557 1.37477 1.38713 1.40828 1.42318 1.43079 1.43568 1.44902 1.45198 1.46288 1.46857 1.47155 1.47377 1.47683 1.48458 1.48717 1.49001 1.49420 1.50165 1.51006 1.51771 1.51913 1.52255 1.52824 1.53488 1.54207 1.54551 1.55165 1.55598 1.56187 1.57254 1.57578 1.58166 1.58755 1.59058 1.59437 1.60029 1.60570 1.60794 1.61400 1.61544 1.61840 1.62354 1.63140 1.64326 1.65051 1.65285 1.65614 1.65855 1.66452 1.67754 1.67945 1.68678 1.68907 1.69560 1.70433 1.70754 1.71054 1.71687 1.72036 1.73243 1.73677 1.73902 1.74424 1.76473 1.76914 1.77159 1.77875 1.78189 1.78738 1.79203 1.79354 1.80243 1.80705 1.81375 1.81965 1.82005 1.82909 1.83306 1.83954 1.84934 1.86652 1.86902 1.87304 1.87956 1.88596 1.91136 1.91869 1.92718 1.92748 1.94505 1.95359 1.96172 1.96398 1.97211 1.97813 1.98768 1.99661 2.00783 2.01719 2.02623 2.04123 2.05617 2.06805 2.07430 2.07981 2.08551 2.09689 2.10984 2.11243 2.12232 2.13164 2.14107 2.14883 2.15307 2.16499 2.17258 2.17390 2.19639 2.20734 2.22240 2.22800 2.23382 2.25106 2.25211 2.26500 2.26966 2.27982 2.28725 2.30647 2.31696 2.32759 2.33190 2.33933 2.35604 2.36615 2.37319 2.38031 2.39072 2.40381 2.42586 2.42729 2.44200 2.45437 2.46748 2.47882 2.48373 2.49255 2.49676 2.50142 2.50605 2.51137 2.51433 2.52283 2.52540 2.53244 2.53257 2.54144 2.54975 2.55289 2.55441 2.55789 2.56566 2.56840 2.57310 2.57843 2.58395 2.58808 2.59479 2.59984 2.60994 2.61290 2.61663 2.62712 2.63720 2.64124 2.64486 2.65178 2.66156 2.67100 2.67753 2.68862 2.69343 2.70077 2.71431 2.71549 2.71769 2.71963 2.72454 2.73649 2.74391 2.75863 2.76892 2.77549 2.77886 2.78857 2.79789 2.81135 2.81425 2.82500 2.83376 2.83765 2.85631 2.86445 2.86676 2.87519 2.87934 2.90238 2.91577 2.92956 2.93707 2.94392 2.95693 2.96536 2.97342 2.97587 2.98615 2.99525 3.00577 3.02854 3.03687 3.05011 3.05689 3.07400 3.08540 3.09882 3.10926 3.13000 3.13497 3.14199 3.14416 3.15050 3.17523 3.19131 3.21360 3.22959 3.23207 3.24377 3.27975 3.29217 3.29950 3.33581 3.36651 3.38354 3.41916 3.42512 3.45588 3.53956 3.58915 3.61761 3.62250 3.66830 3.70148 3.77537 3.78915 3.79020 3.80191 3.80422 3.80865 3.80930 3.82060 3.82756 3.83844 3.84303 3.84838 3.85538 3.85659 3.87522 3.88120 3.89170 3.89623 3.94942 3.97311 4.00799 4.09511 4.09969 4.13168 4.13833 4.18145 4.19956 4.21618 4.26470 4.31990 4.32494 4.33306 4.34935 4.41432 4.43483 4.52275 5.06349 5.10483 5.19523 5.27855 5.38351 5.40756 5.68218 5.71408 5.90623 23.71727 23.76691 23.82075 23.82893 23.84750 23.87632 23.90539 23.92999 23.94600 23.96556 23.96941 23.97752 23.98028 23.98135 23.99076 24.00118 24.00555 24.17656 24.24916 49.92656 49.97780 50.03430</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="56">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="56">O O O 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 H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="56">-0.152605 0.052315 -0.334466 0.021917 -0.415251 -0.485600 0.040561 0.337081 -0.919485 -0.504071 -0.648731 -0.675092 0.140322 -0.232276 -0.049851 0.726368 -0.942347 0.214222 -0.723593 0.069029 -0.400777 -0.560439 0.138092 0.144184 0.166746 0.159304 0.145027 0.154432 0.146750 0.168967 0.165074 0.156901 0.168942 0.164162 0.163766 0.157951 0.156794 0.151130 0.155656 0.141684 0.168538 0.163892 0.152931 0.167853 0.144397 0.182420 0.178989 0.173629 0.155694 0.177240 0.159030 0.167609 0.160569 0.165581 0.158337 0.160497</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.06005144e+00 -2.07315160e-01 -1.40088197e+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">2.6944 -0.5269 -3.5607</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.4962</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-125.3012 -138.9674 -145.3235</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-5.5842 9.2177 -5.1009</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">11.2295 -2.4367 -8.7928 -5.5842 9.2177 -5.1009</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-95.1019 16.1070 -3.3848 8.1228 21.5495 -31.6259 9.3432 -7.6282 -9.4338 -8.9820</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8414.1884 -3797.6316 -1027.3122 -21.6424 180.4629 25.5944 -13.8422 44.8488 -6.8795 -2104.4816 -1781.5292 -804.9100 -29.5599 -2.5901 -12.7458</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
                  <array dataType="xsd:string" delimiter="|" size="601">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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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                        z3="-1.419922">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a56"
                        x3="-5.698924"
                        y3="-0.457118"
                        z3="-2.506016">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
               </atomArray>
               <bondArray/>
               <formula concise="C19H34O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">276.20149999999984</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1/19C.3O.34H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;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/rA:56nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6903,2.3152,.8717;-3.8946,-.817,-.6143;-3.3572,-.5018,1.5577;2.9522,.5683,-.0532;2.4345,1.7955,-.8079;3.5461,-.4865,-.9964;1.7568,2.8792,.0586;4.0382,-1.7775,-.3038;2.9214,-2.8477,-.1748;1.2143,3.9988,-.8389;2.7208,3.4651,1.0909;5.2293,-2.3855,-1.0554;1.7199,-2.3936,.589;-.416,1.7276,.1923;.4872,-2.2772,.0687;-.6783,-1.7307,.7622;-.5215,-1.3345,2.2036;-1.808,-1.5567,.0281;-3.0565,-.916,.4473;-5.1811,-.1407,-.43;-4.9703,1.3636,-.5193;-6.0929,-.689,-1.5121;2.136,.1379,.5306;3.7238,.8652,.6654;1.7279,1.4681,-1.579;3.2603,2.276,-1.3455;4.3869,-.029,-1.5317;2.8083,-.7521,-1.7652;4.3726,-1.5178,.7091;3.3529,-3.7202,.3335;2.6267,-3.1723,-1.1795;2.0435,4.5268,-1.3176;.645,4.7196,-.245;.5677,3.6124,-1.6307;3.0288,2.7066,1.8134;3.6139,3.8624,.6014;2.236,4.2778,1.6389;6.0711,-1.6869,-1.0874;4.9554,-2.6251,-2.0894;5.5758,-3.3084,-.5791;1.8994,-2.1117,1.6235;-.115,.8969,-.4526;-.9721,2.4595,-.4051;-1.08,1.3414,.9662;.3362,-2.5527,-.9733;.2045,-.5184,2.2853;-1.4568,-1.0104,2.6475;-.1255,-2.1735,2.7836;-1.7969,-1.8602,-1.013;-5.559,-.4119,.5578;-5.926,1.8791,-.3891;-4.2855,1.7106,.257;-4.5617,1.633,-1.4978;-7.0851,-.2389,-1.4204;-6.1961,-1.7731,-1.4199;-5.6989,-.4571,-2.506;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">Optimization Methoprene CONF2 octanol</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="56">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">16 16 16 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 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="56">15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">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 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="56">5.6000000 5.6000000 5.6000000 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 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>
                     <scalar dataType="xsd:string" dictRef="x:l101">Structure from the checkpoint file:  "opt-b3lyp-pople.chk"</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 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 16 16 17 17 17 18 18 20 20 20 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="55">7 14 19 20 19 5 6 23 24 7 25 26 8 27 28 10 11 9 12 29 13 30 31 32 33 34 35 36 37 38 39 40 15 41 42 43 44 16 45 17 18 46 47 48 19 49 21 22 50 51 52 53 54 55 56</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="55">1.4549 1.425 1.3562 1.4651 1.2227 1.5309 1.5345 1.0919 1.0954 1.5442 1.0959 1.0963 1.5455 1.0967 1.0982 1.534 1.5291 1.5521 1.534 1.0979 1.4943 1.0981 1.0962 1.0934 1.0938 1.0929 1.0919 1.0932 1.0935 1.0944 1.0962 1.0949 1.3431 1.0871 1.0939 1.0962 1.0904 1.4621 1.0883 1.5031 1.3585 1.0953 1.0849 1.0941 1.4645 1.0845 1.5216 1.5176 1.0918 1.0936 1.0918 1.0941 1.0933 1.0929 1.094</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="101">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 A97 A98 A99 A100 A101</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="101">7 19 5 5 5 6 6 23 4 4 4 7 7 25 4 4 4 8 8 27 1 1 1 5 5 10 6 6 6 9 9 12 8 8 8 13 13 30 7 7 7 32 32 33 7 7 7 35 35 36 8 8 8 38 38 39 9 9 15 1 1 1 42 42 43 13 13 16 15 15 17 16 16 16 46 46 47 16 16 19 2 2 3 2 2 2 21 21 22 20 20 20 51 51 52 20 20 20 54 54 55</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="101">1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="101">14 20 6 23 24 23 24 24 7 25 26 25 26 26 8 27 28 27 28 28 5 10 11 10 11 11 9 12 29 12 29 29 13 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 15 41 41 42 43 44 43 44 44 16 45 45 17 18 18 46 47 48 47 48 48 19 49 49 3 18 18 21 22 50 22 50 50 51 52 53 52 53 53 54 55 56 55 56 56</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="101">117.5525 118.5473 112.2654 109.0708 110.1426 110.3016 108.4769 106.4164 115.7485 108.9949 109.7758 108.7539 107.342 105.7573 114.9595 108.0605 109.6664 108.8478 108.9992 105.9185 111.2971 110.5268 103.4969 109.8239 111.7795 109.7739 112.5897 111.023 108.2283 109.0341 107.7939 108.0158 114.2987 107.6761 108.7483 108.7068 110.0171 107.1323 109.8999 110.3238 112.0304 108.3158 107.59 108.5687 111.0009 110.6083 110.0972 108.5574 108.0414 108.4534 111.0143 110.7798 111.5122 107.712 107.8996 107.7631 124.4933 115.6239 119.8424 112.3684 112.2274 106.2865 108.9824 108.4862 108.3222 125.4715 118.4416 115.9833 118.0467 117.0294 124.835 109.6954 112.4034 110.1199 108.5639 106.9746 108.9217 127.6089 118.3188 113.9524 122.2879 109.554 128.1554 109.106 105.731 107.646 113.4874 110.2787 110.33 109.7526 111.0616 110.3442 108.2858 108.463 108.8674 109.6788 110.7903 110.7851 108.3955 108.4076 108.715</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="101">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="129">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="129">14 14 14 7 7 7 20 20 19 19 19 6 6 6 23 23 23 24 24 24 5 5 5 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 1 1 1 5 5 5 11 11 11 1 1 1 5 5 5 10 10 10 6 6 6 12 12 12 29 29 29 6 6 6 9 9 9 29 29 29 8 8 30 30 31 31 9 9 41 41 13 13 45 45 15 15 15 18 18 18 15 15 17 17 16 16 49 49 2 2 2 22 22 22 50 50 50 2 2 2 21 21 21 50 50 50</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="129">1 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 16 16 18 18 18 18 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="129">7 7 7 14 14 14 19 19 20 20 20 5 5 5 5 5 5 5 5 5 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 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="129">5 10 11 42 43 44 3 18 21 22 50 7 25 26 7 25 26 7 25 26 8 27 28 8 27 28 8 27 28 1 10 11 1 10 11 1 10 11 9 12 29 9 12 29 9 12 29 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 13 30 31 13 30 31 13 30 31 38 39 40 38 39 40 38 39 40 15 41 15 41 15 41 16 45 16 45 17 18 17 18 46 47 48 46 47 48 19 49 19 49 2 3 2 3 51 52 53 51 52 53 51 52 53 54 55 56 54 55 56 54 55 56</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="129">-62.2831 60.0351 177.511 59.7641 -63.4762 178.2826 2.5261 -176.9217 81.4169 -156.1873 -38.2589 177.1457 54.2217 -61.1803 54.5825 -68.3415 176.2565 -61.8609 175.2151 59.8131 -177.7169 60.5086 -54.5088 -55.8526 -177.627 67.3556 60.3361 -61.4384 -176.4558 -53.7595 -176.4829 61.4236 69.2914 -53.432 -175.5255 -176.7252 60.5514 -61.5421 88.7882 -148.6427 -30.2566 -149.8651 -27.2959 91.0902 -34.7752 87.794 -153.8199 170.4841 51.1123 -69.9656 -66.3385 174.2898 53.2119 56.9409 -62.4308 176.4913 55.3648 175.9328 -64.2199 -64.5119 56.0561 175.9034 173.366 -66.066 53.7813 -58.5693 -179.4476 64.7883 177.7504 56.872 -58.8921 60.7285 -60.1498 -175.9139 60.4281 -59.199 -179.2194 -174.9671 65.4058 -54.6147 -58.0863 -177.7134 62.2661 116.5195 -61.1567 -123.1751 59.1487 -6.151 176.1728 -174.5761 1.5641 3.0083 179.1484 -3.768 172.9708 -179.9925 -3.2537 63.3344 -175.7807 -54.1417 -113.126 7.7589 129.3979 -173.7181 2.0387 2.775 178.5318 173.727 -5.6794 -2.1859 178.4078 179.6522 -60.6436 60.1784 62.0471 -178.2487 -57.4267 -62.3139 57.3903 178.2124 178.8349 59.2129 -61.5315 -61.6157 178.7623 58.0179 62.7174 -56.9045 -177.6489</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="129">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="162">0.00052 0.00169 0.00189 0.00209 0.00253 0.00271 0.00278 0.00321 0.00347 0.00360 0.00416 0.00484 0.00617 0.00691 0.00783 0.00918 0.01560 0.01764 0.01944 0.02037 0.02222 0.02607 0.02941 0.03258 0.03678 0.03766 0.03777 0.03793 0.03869 0.03901 0.04000 0.04121 0.04249 0.04358 0.04416 0.04439 0.04446 0.04448 0.04512 0.04521 0.04539 0.04563 0.04572 0.04614 0.04658 0.04716 0.05483 0.05718 0.05756 0.06461 0.06829 0.06960 0.07139 0.07357 0.07447 0.07613 0.07831 0.07876 0.08610 0.08730 0.10338 0.11409 0.11979 0.12010 0.12038 0.12115 0.12166 0.12335 0.12400 0.12479 0.12593 0.12685 0.12744 0.13203 0.13261 0.13385 0.13596 0.14087 0.14119 0.14177 0.14263 0.14358 0.14480 0.14591 0.14627 0.14977 0.16959 0.17241 0.17386 0.17993 0.18045 0.18142 0.18674 0.19172 0.19196 0.19323 0.19519 0.19587 0.21009 0.22078 0.22526 0.23393 0.23838 0.25573 0.25952 0.26573 0.26841 0.27273 0.28328 0.28396 0.28991 0.29198 0.29773 0.30144 0.30415 0.31079 0.31825 0.31956 0.32120 0.32227 0.32270 0.32401 0.32489 0.32595 0.32695 0.32829 0.32963 0.32987 0.33071 0.33217 0.33220 0.33305 0.33333 0.33358 0.33362 0.33414 0.33467 0.33524 0.33667 0.33756 0.33859 0.33941 0.34065 0.34084 0.34236 0.34244 0.34392 0.34657 0.34870 0.34954 0.35268 0.35674 0.35731 0.37904 0.40532 0.43795 0.44733 0.47460 0.58890 0.60299 0.76908 1.09170</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="8">Angle between quadratic step and forces= 76.03 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">0.00051605 0.00000014</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000006 0.00000000</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="285">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 A97 A98 A99 A100 A101 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="285">2.74933 2.69288 2.56281 2.76865 2.31065 2.89293 2.89987 2.06342 2.06998 2.91809 2.07098 2.07167 2.92052 2.07246 2.07533 2.89880 2.88959 2.93308 2.89891 2.07467 2.82391 2.07517 2.07149 2.06631 2.06703 2.06519 2.06340 2.06587 2.06646 2.06807 2.07153 2.06904 2.53807 2.05436 2.06721 2.07159 2.06049 2.76304 2.05663 2.84046 2.56716 2.06977 2.05012 2.06757 2.76756 2.04935 2.87536 2.86786 2.06322 2.06665 2.06322 2.06758 2.06608 2.06533 2.06737 2.05168 2.06904 1.95940 1.90365 1.92235 1.92513 1.89328 1.85732 2.02019 1.90232 1.91595 1.89811 1.87347 1.84581 2.00642 1.88601 1.91404 1.89975 1.90240 1.84863 1.94250 1.92906 1.80636 1.91679 1.95092 1.91592 1.96506 1.93772 1.88894 1.90300 1.88136 1.88523 1.99489 1.87930 1.89802 1.89729 1.92016 1.86981 1.91812 1.92551 1.95530 1.89047 1.87780 1.89488 1.93733 1.93048 1.92156 1.89468 1.88568 1.89287 1.93757 1.93347 1.94626 1.87993 1.88320 1.88082 2.17282 2.01802 2.09164 1.96120 1.95874 1.85505 1.90210 1.89344 1.89058 2.18989 2.06720 2.02429 2.06030 2.04255 2.17878 1.91455 1.96181 1.92195 1.89480 1.86706 1.90104 2.22720 2.06505 1.98885 2.13433 1.91208 2.23673 1.90426 1.84535 1.87878 1.98073 1.92473 1.92562 1.91554 1.93839 1.92587 1.88994 1.89304 1.90009 1.91426 1.93365 1.93356 1.89186 1.89207 1.89743 -1.08705 1.04781 3.09815 1.04308 -1.10787 3.11162 0.04409 -3.08787 1.42099 -2.72598 -0.66774 3.09178 0.94635 -1.06780 0.95264 -1.19279 3.07626 -1.07968 3.05808 1.04393 -3.10175 1.05607 -0.95136 -0.97481 -3.10018 1.17558 1.05306 -1.07230 -3.07973 -0.93828 -3.08021 1.07204 1.20936 -0.93256 -3.06350 -3.08444 1.05682 -1.07411 1.54965 -2.59430 -0.52808 -2.61564 -0.47640 1.58982 -0.60694 1.53229 -2.68466 2.97551 0.89208 -1.22113 -1.15782 3.04193 0.92872 0.99381 -1.08962 3.08035 0.96630 3.07061 -1.12085 -1.12594 0.97836 3.07009 3.02581 -1.15307 0.93866 -1.02223 -3.13195 1.13077 3.10233 0.99260 -1.02786 1.05991 -1.04981 -3.07028 1.05467 -1.03322 -3.12797 -3.05375 1.14155 -0.95321 -1.01380 -3.10168 1.08675 2.03365 -1.06739 -2.14981 1.03234 -0.10736 3.07479 -3.04693 0.02730 0.05251 3.12673 -0.06576 3.01891 -3.14146 -0.05679 1.10539 -3.06795 -0.94495 -1.97442 0.13542 2.25842 -3.03195 0.03558 0.04843 3.11597 3.03211 -0.09912 -0.03815 3.11380 3.13552 -1.05843 1.05031 1.08293 -3.11103 -1.00228 -1.08758 1.00165 3.11039 3.12126 1.03346 -1.07393 -1.07540 3.11999 1.01260 1.09463 -0.99317 -3.10056</array>
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                        <array dataType="xsd:double" dictRef="cc:newval" size="285">2.74935 2.69286 2.56281 2.76863 2.31066 2.89294 2.89987 2.06342 2.06998 2.91811 2.07097 2.07167 2.92055 2.07247 2.07533 2.89879 2.88959 2.93305 2.89891 2.07467 2.82392 2.07518 2.07149 2.06631 2.06703 2.06519 2.06340 2.06587 2.06646 2.06807 2.07153 2.06903 2.53806 2.05437 2.06722 2.07159 2.06049 2.76306 2.05663 2.84046 2.56716 2.06977 2.05012 2.06756 2.76756 2.04935 2.87537 2.86787 2.06322 2.06664 2.06322 2.06758 2.06607 2.06533 2.06737 2.05165 2.06905 1.95939 1.90365 1.92234 1.92514 1.89327 1.85733 2.02022 1.90232 1.91593 1.89810 1.87346 1.84583 2.00645 1.88599 1.91405 1.89975 1.90238 1.84862 1.94250 1.92904 1.80637 1.91677 1.95094 1.91593 1.96505 1.93770 1.88893 1.90303 1.88137 1.88524 1.99489 1.87932 1.89803 1.89725 1.92017 1.86980 1.91811 1.92553 1.95529 1.89046 1.87781 1.89488 1.93735 1.93048 1.92155 1.89468 1.88567 1.89286 1.93755 1.93348 1.94625 1.87993 1.88321 1.88083 2.17287 2.01798 2.09163 1.96120 1.95874 1.85507 1.90208 1.89343 1.89058 2.18987 2.06721 2.02430 2.06031 2.04256 2.17876 1.91451 1.96180 1.92199 1.89478 1.86707 1.90105 2.22718 2.06506 1.98884 2.13433 1.91208 2.23673 1.90428 1.84535 1.87877 1.98072 1.92471 1.92563 1.91553 1.93837 1.92588 1.88996 1.89303 1.90010 1.91427 1.93366 1.93354 1.89187 1.89207 1.89743 -1.08698 1.04783 3.09818 1.04330 -1.10763 3.11184 0.04396 -3.08801 1.42100 -2.72597 -0.66773 3.09195 0.94652 -1.06763 0.95280 -1.19263 3.07640 -1.07953 3.05823 1.04407 -3.10148 1.05634 -0.95107 -0.97453 -3.09989 1.17588 1.05336 -1.07200 -3.07942 -0.93823 -3.08011 1.07212 1.20942 -0.93246 -3.06342 -3.08437 1.05693 -1.07402 1.54954 -2.59440 -0.52818 -2.61575 -0.47651 1.58971 -0.60707 1.53217 -2.68479 2.97552 0.89209 -1.22112 -1.15784 3.04191 0.92870 0.99381 -1.08962 3.08035 0.96630 3.07062 -1.12085 -1.12595 0.97836 3.07008 3.02580 -1.15307 0.93865 -1.02246 -3.13215 1.13056 3.10211 0.99242 -1.02805 1.05966 -1.05003 -3.07050 1.05458 -1.03330 -3.12806 -3.05385 1.14146 -0.95330 -1.01386 -3.10175 1.08668 2.03399 -1.06706 -2.14947 1.03267 -0.10704 3.07509 -3.04690 0.02729 0.05255 3.12674 -0.06575 3.01886 -3.14141 -0.05680 1.10567 -3.06772 -0.94468 -1.97407 0.13572 2.25876 -3.03188 0.03553 0.04843 3.11584 3.03153 -0.09972 -0.03860 3.11333 3.13571 -1.05824 1.05051 1.08311 -3.11084 -1.00209 -1.08739 1.00184 3.11059 3.12141 1.03358 -1.07379 -1.07523 3.12013 1.01276 1.09478 -0.99305 -3.10042</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000012 0.000002 0.002381 0.000516</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-8.592913e-09</scalar>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">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">710</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">688</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <scalar dataType="xsd:integer" dictRef="cc:basiscount">688</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:primbasis">1064</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">710</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:alphae">86</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:betae">86</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1918.5720034884</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">-0.0634243120</scalar>
                  </module>
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">Matrix inversion</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">n-Octanol</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">9.862900</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">2.043470</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">C19H34O3</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">0.3241443 0.1427053 0.1117014</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= 688 RedAO= T EigKep= 1.35D-06 NBF= 688</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 687 1.00D-06 EigRej= 5.34D-07 NBFU= 687</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= 696 695 695 695 696 MxSgAt= 56 MxSgA2= 56.</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">-970.524795485506</scalar>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-970.524795486</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">9.660336537890e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.095453250362e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.240387070504e+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=  1415577600 LenX=  1414555314 LenY=  1414050504</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=    56.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     57 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=111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435)</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">17396 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= 1415577600 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= 750000000 NMat= 168 IRICut= 420 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 171 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">168 vectors produced by pass 0 Test12= 5.17D-14 1.00D-09 XBig12= 3.55D+02 1.47D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 168 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">168 vectors produced by pass 1 Test12= 5.17D-14 1.00D-09 XBig12= 3.64D+01 1.29D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">168 vectors produced by pass 2 Test12= 5.17D-14 1.00D-09 XBig12= 5.54D-01 9.07D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">168 vectors produced by pass 3 Test12= 5.17D-14 1.00D-09 XBig12= 1.80D-03 3.30D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">168 vectors produced by pass 4 Test12= 5.17D-14 1.00D-09 XBig12= 3.66D-06 1.47D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">116 vectors produced by pass 5 Test12= 5.17D-14 1.00D-09 XBig12= 4.85D-09 4.15D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">21 vectors produced by pass 6 Test12= 5.17D-14 1.00D-09 XBig12= 5.08D-12 2.04D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 7 Test12= 5.17D-14 1.00D-09 XBig12= 5.64D-15 9.46D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.95D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 980 with 171 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 346.53 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">441.772 -39.236 300.004 16.617 1.961 297.814</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">441.619 -34.929 302.542 24.463 2.592 330.006</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">PT83834.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2024-09-24T04:35:10.000</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="86">-19.16112 -19.11666 -19.10882 -10.30295 -10.22824 -10.22213 -10.20525 -10.19601 -10.17889 -10.17361 -10.17029 -10.16958 -10.16522 -10.15721 -10.15716 -10.15595 -10.15460 -10.15410 -10.15130 -10.15034 -10.14963 -10.14841 -1.10063 -1.02050 -1.01539 -0.83892 -0.81653 -0.79966 -0.79417 -0.76425 -0.74204 -0.71172 -0.69125 -0.69093 -0.68209 -0.67068 -0.66540 -0.64260 -0.59850 -0.58261 -0.55890 -0.55135 -0.53992 -0.53219 -0.50293 -0.48290 -0.47801 -0.47287 -0.47075 -0.46398 -0.45508 -0.45366 -0.44626 -0.44106 -0.42436 -0.42191 -0.41698 -0.41298 -0.40749 -0.40454 -0.39981 -0.39547 -0.38651 -0.38540 -0.37453 -0.37363 -0.37127 -0.36846 -0.36506 -0.35832 -0.35755 -0.35486 -0.35140 -0.34551 -0.33894 -0.33476 -0.32997 -0.32176 -0.31730 -0.30530 -0.30477 -0.30169 -0.29637 -0.27955 -0.25449 -0.23374</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="601">-0.06661 0.00553 0.01301 0.01500 0.01718 0.02376 0.02710 0.02916 0.03418 0.03673 0.03992 0.04256 0.04517 0.04802 0.05481 0.05642 0.05712 0.06234 0.06426 0.06571 0.06915 0.07162 0.07430 0.07850 0.08078 0.08397 0.08554 0.08810 0.09069 0.09501 0.09629 0.09966 0.10209 0.10636 0.10935 0.11307 0.11532 0.11841 0.11976 0.12594 0.12842 0.12936 0.13089 0.13193 0.13332 0.13863 0.14102 0.14729 0.14897 0.15103 0.15552 0.16123 0.16187 0.16731 0.16958 0.17209 0.17510 0.17774 0.18117 0.18219 0.18467 0.18498 0.18748 0.18967 0.19080 0.19314 0.19832 0.20067 0.20286 0.20680 0.20958 0.21365 0.21529 0.21890 0.22095 0.22289 0.22345 0.22602 0.22970 0.23069 0.23193 0.23326 0.23807 0.24040 0.24098 0.24308 0.24432 0.24894 0.25120 0.25399 0.25762 0.25866 0.26074 0.26393 0.26594 0.26767 0.26962 0.27248 0.27308 0.27672 0.27718 0.28226 0.28409 0.28696 0.28946 0.29243 0.29796 0.29934 0.30354 0.30390 0.31133 0.31605 0.31689 0.31979 0.32309 0.32779 0.33041 0.33232 0.33531 0.34029 0.34153 0.34948 0.35168 0.35254 0.36206 0.36463 0.36932 0.37363 0.37524 0.38292 0.38447 0.38799 0.39129 0.40040 0.40593 0.41009 0.41642 0.42093 0.43043 0.43561 0.44047 0.45197 0.45636 0.46069 0.46347 0.46635 0.47431 0.47737 0.48098 0.48842 0.48955 0.49129 0.49714 0.50688 0.50976 0.51513 0.52052 0.52258 0.53037 0.53674 0.54671 0.55269 0.55580 0.55941 0.56377 0.56926 0.57116 0.57347 0.58170 0.58628 0.59242 0.59830 0.60378 0.61429 0.62420 0.62802 0.63069 0.63529 0.64147 0.64488 0.64646 0.64970 0.65976 0.66163 0.66310 0.66741 0.67004 0.67522 0.67662 0.67826 0.68393 0.68602 0.68910 0.69276 0.69845 0.70148 0.70493 0.70713 0.70990 0.71366 0.71813 0.72402 0.72503 0.73361 0.73533 0.74491 0.74817 0.74993 0.75186 0.75702 0.76005 0.76712 0.76990 0.77353 0.77800 0.78075 0.78578 0.78786 0.79172 0.79912 0.80120 0.80610 0.80914 0.82081 0.82473 0.83233 0.83743 0.83964 0.84558 0.85902 0.87158 0.87516 0.87936 0.89618 0.90969 0.92173 0.93481 0.94044 0.95269 0.95959 0.97419 0.98172 0.98320 0.99648 1.00523 1.00779 1.01861 1.02811 1.04188 1.04542 1.04848 1.05627 1.07464 1.08243 1.09732 1.10273 1.10929 1.11644 1.12556 1.13246 1.15019 1.15865 1.16355 1.18111 1.18417 1.19040 1.19865 1.20055 1.22230 1.23345 1.24181 1.24583 1.25091 1.28201 1.29265 1.30215 1.30670 1.31354 1.32338 1.33957 1.34253 1.35557 1.37477 1.38713 1.40828 1.42318 1.43079 1.43568 1.44902 1.45198 1.46288 1.46857 1.47155 1.47377 1.47683 1.48458 1.48717 1.49001 1.49420 1.50165 1.51006 1.51771 1.51913 1.52255 1.52824 1.53488 1.54207 1.54551 1.55165 1.55598 1.56187 1.57254 1.57578 1.58166 1.58755 1.59058 1.59437 1.60029 1.60570 1.60794 1.61400 1.61544 1.61840 1.62354 1.63140 1.64326 1.65051 1.65285 1.65614 1.65855 1.66452 1.67754 1.67945 1.68678 1.68907 1.69560 1.70433 1.70754 1.71054 1.71687 1.72036 1.73243 1.73677 1.73902 1.74424 1.76473 1.76914 1.77159 1.77875 1.78189 1.78738 1.79203 1.79354 1.80243 1.80705 1.81375 1.81965 1.82005 1.82909 1.83306 1.83954 1.84934 1.86652 1.86902 1.87304 1.87956 1.88596 1.91136 1.91869 1.92718 1.92748 1.94505 1.95359 1.96172 1.96398 1.97211 1.97813 1.98768 1.99661 2.00783 2.01719 2.02623 2.04123 2.05617 2.06805 2.07430 2.07981 2.08551 2.09689 2.10984 2.11243 2.12232 2.13164 2.14107 2.14883 2.15307 2.16499 2.17258 2.17390 2.19639 2.20734 2.22240 2.22800 2.23382 2.25106 2.25211 2.26500 2.26966 2.27982 2.28725 2.30647 2.31696 2.32759 2.33190 2.33933 2.35604 2.36615 2.37319 2.38031 2.39072 2.40381 2.42586 2.42729 2.44200 2.45437 2.46748 2.47882 2.48373 2.49255 2.49676 2.50142 2.50605 2.51137 2.51433 2.52283 2.52540 2.53244 2.53257 2.54144 2.54975 2.55289 2.55441 2.55789 2.56566 2.56840 2.57310 2.57843 2.58395 2.58808 2.59479 2.59984 2.60994 2.61290 2.61663 2.62712 2.63720 2.64124 2.64486 2.65178 2.66156 2.67100 2.67753 2.68862 2.69343 2.70077 2.71431 2.71549 2.71769 2.71963 2.72454 2.73649 2.74391 2.75863 2.76892 2.77549 2.77886 2.78857 2.79789 2.81135 2.81425 2.82500 2.83376 2.83765 2.85631 2.86445 2.86676 2.87519 2.87934 2.90238 2.91577 2.92956 2.93707 2.94392 2.95693 2.96536 2.97342 2.97587 2.98615 2.99525 3.00577 3.02854 3.03687 3.05011 3.05689 3.07400 3.08540 3.09882 3.10926 3.13000 3.13497 3.14199 3.14416 3.15050 3.17523 3.19131 3.21360 3.22959 3.23207 3.24377 3.27975 3.29217 3.29950 3.33581 3.36651 3.38354 3.41916 3.42512 3.45588 3.53956 3.58915 3.61761 3.62250 3.66830 3.70148 3.77537 3.78915 3.79020 3.80191 3.80422 3.80865 3.80930 3.82060 3.82756 3.83844 3.84303 3.84838 3.85538 3.85659 3.87522 3.88120 3.89170 3.89623 3.94942 3.97311 4.00799 4.09511 4.09969 4.13168 4.13833 4.18145 4.19956 4.21618 4.26470 4.31990 4.32494 4.33306 4.34935 4.41432 4.43483 4.52275 5.06349 5.10483 5.19523 5.27855 5.38351 5.40756 5.68218 5.71408 5.90623 23.71727 23.76691 23.82075 23.82893 23.84750 23.87632 23.90539 23.92999 23.94600 23.96556 23.96941 23.97752 23.98028 23.98135 23.99076 24.00118 24.00555 24.17656 24.24916 49.92656 49.97780 50.03430</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="56">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="56">O O O 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 H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="56">-0.152605 0.052315 -0.334466 0.021917 -0.415251 -0.485600 0.040561 0.337081 -0.919485 -0.504071 -0.648731 -0.675092 0.140322 -0.232276 -0.049850 0.726368 -0.942347 0.214222 -0.723593 0.069029 -0.400777 -0.560439 0.138092 0.144184 0.166746 0.159304 0.145027 0.154432 0.146750 0.168967 0.165075 0.156901 0.168942 0.164162 0.163766 0.157951 0.156794 0.151130 0.155656 0.141684 0.168538 0.163892 0.152931 0.167853 0.144397 0.182420 0.178989 0.173629 0.155694 0.177240 0.159030 0.167609 0.160569 0.165581 0.158337 0.160497</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="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="22">O O O 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="22">-0.152605 0.052315 -0.334466 0.304193 -0.089202 -0.186141 0.040561 0.483831 -0.585443 -0.014066 -0.170221 -0.226621 0.308859 0.252400 0.094547 0.726368 -0.407309 0.369917 -0.723593 0.246269 0.086430 -0.076023</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.06005036e+00 -2.07315641e-01 -1.40088321e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">4.41772081e+02 -3.92357236e+01 3.00004334e+02 1.66167530e+01 1.96109173e+00 2.97813796e+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">-6.2114 -1.2936 -0.0005 0.0007 0.0010 4.9771 12.1920 25.5265 33.5479</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx"
                             dictRef="cc:vibrations"
                             id="default">
                        <array dataType="xsd:integer" dictRef="x:serial" size="162">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="162">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="162">11.8273 25.1695 33.4869 36.1994 47.2644 64.6153 69.4935 84.6909 89.3289 93.8649 103.0252 125.7222 131.1521 136.4984 149.6500 195.1159 203.2307 220.6382 225.8899 231.9315 247.7903 254.1089 256.0460 264.8648 273.6915 289.6627 301.1854 305.5348 308.4601 335.2387 354.6637 394.6908 398.6271 402.2114 422.5793 439.9272 447.1879 455.0017 483.2767 499.9133 514.0272 553.0362 560.8720 626.4476 736.7260 739.6154 751.5493 771.2486 813.0374 820.0224 827.8000 859.2419 869.9994 885.8483 904.5450 916.0610 922.4287 935.9752 945.2251 946.2768 954.9464 959.1195 993.8430 1002.2169 1004.6798 1016.6511 1032.0437 1042.7994 1055.2221 1062.0022 1064.8401 1076.4879 1095.1764 1115.4574 1128.4125 1140.8055 1158.2202 1162.3732 1169.7072 1171.2351 1179.6200 1200.7190 1209.4380 1219.5146 1246.6470 1263.2881 1272.4586 1284.9012 1297.5636 1321.4879 1341.1581 1342.2411 1348.1624 1349.1715 1363.0374 1370.9968 1373.5902 1387.8148 1389.9789 1399.1826 1401.9783 1404.2719 1407.6409 1414.6728 1414.7261 1421.7077 1465.0483 1467.4539 1470.0337 1471.9637 1472.4693 1474.6246 1478.0506 1481.0034 1482.7022 1482.9408 1483.8047 1487.0798 1487.8296 1489.0415 1492.8770 1495.4077 1500.0990 1503.5116 1508.1329 1628.8138 1669.1176 1695.3117 2991.1857 2995.4023 2997.5046 3004.4122 3008.7044 3013.6172 3020.3925 3025.9401 3026.8273 3030.0328 3030.3525 3030.9785 3033.5751 3043.3201 3044.0768 3065.4535 3068.7573 3071.9183 3076.5061 3077.3725 3089.6420 3092.4162 3093.7230 3095.8179 3098.2428 3102.9934 3104.6256 3107.1131 3111.1783 3118.2028 3128.0733 3147.7273 3170.4415 3171.9338</array>
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                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a55"
                        x3="-6.196117"
                        y3="-1.773103"
                        z3="-1.419922">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a56"
                        x3="-5.698924"
                        y3="-0.457118"
                        z3="-2.506016">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
               </atomArray>
               <bondArray/>
               <formula concise="C19H34O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">276.20149999999984</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1/19C.3O.34H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;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/rA:56nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6903,2.3152,.8717;-3.8946,-.817,-.6143;-3.3572,-.5018,1.5577;2.9522,.5683,-.0532;2.4345,1.7955,-.8079;3.5461,-.4865,-.9964;1.7568,2.8792,.0586;4.0382,-1.7775,-.3038;2.9214,-2.8477,-.1748;1.2143,3.9988,-.8389;2.7208,3.4651,1.0909;5.2293,-2.3855,-1.0554;1.7199,-2.3936,.589;-.416,1.7276,.1923;.4872,-2.2772,.0687;-.6783,-1.7307,.7622;-.5215,-1.3345,2.2036;-1.808,-1.5567,.0281;-3.0565,-.916,.4473;-5.1811,-.1407,-.43;-4.9703,1.3636,-.5193;-6.0929,-.689,-1.5121;2.136,.1379,.5306;3.7238,.8652,.6654;1.7279,1.4681,-1.579;3.2603,2.276,-1.3455;4.3869,-.029,-1.5317;2.8083,-.7521,-1.7652;4.3726,-1.5178,.7091;3.3529,-3.7202,.3335;2.6267,-3.1723,-1.1795;2.0435,4.5268,-1.3176;.645,4.7196,-.245;.5677,3.6124,-1.6307;3.0288,2.7066,1.8134;3.6139,3.8624,.6014;2.236,4.2778,1.6389;6.0711,-1.6869,-1.0874;4.9554,-2.6251,-2.0894;5.5758,-3.3084,-.5791;1.8994,-2.1117,1.6235;-.115,.8969,-.4526;-.9721,2.4595,-.4051;-1.08,1.3414,.9662;.3362,-2.5527,-.9733;.2045,-.5184,2.2853;-1.4568,-1.0104,2.6475;-.1255,-2.1735,2.7836;-1.7969,-1.8602,-1.013;-5.559,-.4119,.5578;-5.926,1.8791,-.3891;-4.2855,1.7106,.257;-4.5617,1.633,-1.4978;-7.0851,-.2389,-1.4204;-6.1961,-1.7731,-1.4199;-5.6989,-.4571,-2.506;</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 scrf=(smd,Solvent=n-Octa</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=1,70=32201,72=25,74=-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=6,53=25/2</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 Methoprene CONF2 octanol</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="56">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">16 16 16 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 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="56">15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">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 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="56">5.6000000 5.6000000 5.6000000 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 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">710</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">688</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <scalar dataType="xsd:integer" dictRef="cc:basiscount">688</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:primbasis">1064</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">710</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:alphae">86</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:betae">86</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1918.5720034884</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">-0.0634243120</scalar>
                  </module>
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">n-Octanol</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">9.862900</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">2.043470</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">C19H34O3</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">0.3241443 0.1427053 0.1117014</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= 688 RedAO= T EigKep= 1.35D-06 NBF= 688</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 687 1.00D-06 EigRej= 5.34D-07 NBFU= 687</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= 696 695 695 695 696 MxSgAt= 56 MxSgA2= 56.</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">-970.524795485454</scalar>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-970.524795485</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">9.660336516358e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.095453251171e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.240387073466e+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=  1415577600 LenX=  1414555314 LenY=  1414050504</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">PT649.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2024-09-24T04:36:35.000</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="86">-19.16112 -19.11666 -19.10882 -10.30295 -10.22824 -10.22213 -10.20525 -10.19601 -10.17889 -10.17361 -10.17029 -10.16958 -10.16522 -10.15721 -10.15716 -10.15595 -10.15460 -10.15410 -10.15130 -10.15034 -10.14963 -10.14841 -1.10063 -1.02050 -1.01539 -0.83892 -0.81653 -0.79966 -0.79417 -0.76425 -0.74204 -0.71172 -0.69125 -0.69093 -0.68209 -0.67068 -0.66540 -0.64260 -0.59850 -0.58261 -0.55890 -0.55135 -0.53992 -0.53219 -0.50293 -0.48290 -0.47801 -0.47287 -0.47075 -0.46398 -0.45508 -0.45366 -0.44626 -0.44106 -0.42436 -0.42191 -0.41698 -0.41298 -0.40749 -0.40454 -0.39981 -0.39547 -0.38651 -0.38540 -0.37453 -0.37363 -0.37127 -0.36846 -0.36506 -0.35832 -0.35755 -0.35486 -0.35140 -0.34551 -0.33894 -0.33476 -0.32997 -0.32176 -0.31730 -0.30530 -0.30477 -0.30169 -0.29637 -0.27955 -0.25449 -0.23374</array>
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                     <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="56">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="56">O O O 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 H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="56">-0.152605 0.052315 -0.334465 0.021917 -0.415251 -0.485600 0.040561 0.337081 -0.919485 -0.504071 -0.648731 -0.675092 0.140322 -0.232276 -0.049851 0.726368 -0.942347 0.214222 -0.723593 0.069029 -0.400777 -0.560439 0.138092 0.144184 0.166746 0.159304 0.145027 0.154432 0.146750 0.168967 0.165074 0.156901 0.168942 0.164162 0.163766 0.157951 0.156794 0.151130 0.155656 0.141684 0.168538 0.163892 0.152931 0.167853 0.144397 0.182420 0.178989 0.173629 0.155694 0.177240 0.159030 0.167609 0.160569 0.165581 0.158337 0.160497</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">2.6944 -0.5269 -3.5607</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.4962</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-125.3012 -138.9674 -145.3235</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-5.5842 9.2177 -5.1009</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">11.2295 -2.4367 -8.7928 -5.5842 9.2177 -5.1009</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-95.1020 16.1070 -3.3848 8.1228 21.5495 -31.6259 9.3432 -7.6282 -9.4338 -8.9820</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8414.1883 -3797.6316 -1027.3122 -21.6424 180.4629 25.5944 -13.8423 44.8488 -6.8795 -2104.4816 -1781.5292 -804.9100 -29.5599 -2.5900 -12.7458</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
                  <array dataType="xsd:string" delimiter="|" size="601">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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="86">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES16</scalar>
                           <formula concise="C 19.0 H 34.0 O 3.0" formalCharge="0">
                              <atomArray count="19.0 34.0 3.0" elementType="C H O"/>
                           </formula>
                           <scalar dataType="xsd:string" dictRef="cc:jobname">ALCAMI</scalar>
                           <scalar dataType="xsd:date">2024-09-24T00:00:00.000</scalar>
                           <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                        </list>
                        <scalar dataType="xsd:string" dictRef="cc:title">Wavefunction Methoprene CONF2 octanol</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=-970.5247955</scalar>
                           <scalar dataType="xsd:string">RMSD=4.435e-09</scalar>
                           <scalar dataType="xsd:string">Dipole=-1.060948,-0.3350535,1.3752401</scalar>
                           <scalar dataType="xsd:string">Quadrupole=7.7211339,-1.7521517,-5.9689822,4.3039056,6.9989935,4.4472891</scalar>
                           <scalar dataType="xsd:string">PG=C01 [X(C19H34O3)]</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">-0.8598936017</scalar>
                           <scalar dataType="xsd:string">2.3179145913</scalar>
                           <scalar dataType="xsd:string">-0.76136559</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="O" id="a2"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">3.8768469664</scalar>
                           <scalar dataType="xsd:string">-0.6274224908</scalar>
                           <scalar dataType="xsd:string">0.6270644582</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="O" id="a3"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">3.3446754448</scalar>
                           <scalar dataType="xsd:string">-0.2342394616</scalar>
                           <scalar dataType="xsd:string">-1.5335198663</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a4"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-3.0303979251</scalar>
                           <scalar dataType="xsd:string">0.4051247114</scalar>
                           <scalar dataType="xsd:string">0.047154127</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a5"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-2.5893155309</scalar>
                           <scalar dataType="xsd:string">1.6197235049</scalar>
                           <scalar dataType="xsd:string">0.867987106</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a6"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-3.5741558623</scalar>
                           <scalar dataType="xsd:string">-0.7265304881</scalar>
                           <scalar dataType="xsd:string">0.9294855235</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a7"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-1.9642750713</scalar>
                           <scalar dataType="xsd:string">2.7810609033</scalar>
                           <scalar dataType="xsd:string">0.064780643</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a8"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-3.9866500664</scalar>
                           <scalar dataType="xsd:string">-2.0064807692</scalar>
                           <scalar dataType="xsd:string">0.1678669759</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a9"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-2.8108466629</scalar>
                           <scalar dataType="xsd:string">-3.0057734725</scalar>
                           <scalar dataType="xsd:string">0.0005910699</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a10"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-1.4939543304</scalar>
                           <scalar dataType="xsd:string">3.8825361964</scalar>
                           <scalar dataType="xsd:string">1.0232375785</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a11"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-2.948913434</scalar>
                           <scalar dataType="xsd:string">3.3637798184</scalar>
                           <scalar dataType="xsd:string">-0.9496614655</scalar>
                        </list>
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                        z3="-1.512112">
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                     </property>
                  </atom>
                  <atom elementType="H"
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                  </atom>
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                  </atom>
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                  </atom>
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                  </atom>
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                        id="a42"
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                        <scalar dataType="xsd:integer">0</scalar>
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                  </atom>
                  <atom elementType="H"
                        id="a43"
                        x3="-0.972095"
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                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a44"
                        x3="-1.079975"
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                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a45"
                        x3="0.3362"
                        y3="-2.552687"
                        z3="-0.97326">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a46"
                        x3="0.204488"
                        y3="-0.518425"
                        z3="2.285288">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a47"
                        x3="-1.456828"
                        y3="-1.010379"
                        z3="2.647468">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a48"
                        x3="-0.125472"
                        y3="-2.17348"
                        z3="2.783624">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a49"
                        x3="-1.79686"
                        y3="-1.860239"
                        z3="-1.012976">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a50"
                        x3="-5.5590"
                        y3="-0.411867"
                        z3="0.557823">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a51"
                        x3="-5.926017"
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                        z3="-0.389122">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a52"
                        x3="-4.285452"
                        y3="1.710567"
                        z3="0.257014">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a53"
                        x3="-4.56174"
                        y3="1.632982"
                        z3="-1.497802">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a54"
                        x3="-7.085105"
                        y3="-0.238923"
                        z3="-1.420436">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a55"
                        x3="-6.196117"
                        y3="-1.773103"
                        z3="-1.419922">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a56"
                        x3="-5.698924"
                        y3="-0.457118"
                        z3="-2.506016">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
               </atomArray>
               <bondArray/>
               <formula concise="C19H34O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">276.20149999999984</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1/19C.3O.34H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;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/rA:56nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6903,2.3152,.8717;-3.8946,-.817,-.6143;-3.3572,-.5018,1.5577;2.9522,.5683,-.0532;2.4345,1.7955,-.8079;3.5461,-.4865,-.9964;1.7568,2.8792,.0586;4.0382,-1.7775,-.3038;2.9214,-2.8477,-.1748;1.2143,3.9988,-.8389;2.7208,3.4651,1.0909;5.2293,-2.3855,-1.0554;1.7199,-2.3936,.589;-.416,1.7276,.1923;.4872,-2.2772,.0687;-.6783,-1.7307,.7622;-.5215,-1.3345,2.2036;-1.808,-1.5567,.0281;-3.0565,-.916,.4473;-5.1811,-.1407,-.43;-4.9703,1.3636,-.5193;-6.0929,-.689,-1.5121;2.136,.1379,.5306;3.7238,.8652,.6654;1.7279,1.4681,-1.579;3.2603,2.276,-1.3455;4.3869,-.029,-1.5317;2.8083,-.7521,-1.7652;4.3726,-1.5178,.7091;3.3529,-3.7202,.3335;2.6267,-3.1723,-1.1795;2.0435,4.5268,-1.3176;.645,4.7196,-.245;.5677,3.6124,-1.6307;3.0288,2.7066,1.8134;3.6139,3.8624,.6014;2.236,4.2778,1.6389;6.0711,-1.6869,-1.0874;4.9554,-2.6251,-2.0894;5.5758,-3.3084,-.5791;1.8994,-2.1117,1.6235;-.115,.8969,-.4526;-.9721,2.4595,-.4051;-1.08,1.3414,.9662;.3362,-2.5527,-.9733;.2045,-.5184,2.2853;-1.4568,-1.0104,2.6475;-.1255,-2.1735,2.7836;-1.7969,-1.8602,-1.013;-5.559,-.4119,.5578;-5.926,1.8791,-.3891;-4.2855,1.7106,.257;-4.5617,1.633,-1.4978;-7.0851,-.2389,-1.4204;-6.1961,-1.7731,-1.4199;-5.6989,-.4571,-2.506;</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 scrf=(smd,Solvent=n-Octa</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=1,70=32201,72=25,74=-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=6,53=25/2</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 Methoprene CONF2 octanol</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="56">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">16 16 16 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 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="56">15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">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 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="56">5.6000000 5.6000000 5.6000000 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 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">710</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">688</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <scalar dataType="xsd:integer" dictRef="cc:basiscount">688</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:primbasis">1064</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">710</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:alphae">86</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:betae">86</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1918.5720034884</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">-0.0634243120</scalar>
                  </module>
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">n-Octanol</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">9.862900</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">2.043470</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">C19H34O3</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">0.3241443 0.1427053 0.1117014</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= 688 RedAO= T EigKep= 1.35D-06 NBF= 688</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 687 1.00D-06 EigRej= 5.34D-07 NBFU= 687</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= 696 695 695 695 696 MxSgAt= 56 MxSgA2= 56.</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">-970.524795485458</scalar>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-970.524795485</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">9.660336516357e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.095453251171e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.240387073466e+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=  1415577600 LenX=  1414555314 LenY=  1414050504</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">4.2598</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">291.06</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.9297</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">86</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">87</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.70060</scalar>
                           </list>
                        </list>
                        <list cmlx:templateRef="l914_tote">
                           <scalar dataType="xsd:double" dictRef="g:tddft_totale">-970.368250457</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">4.4991</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">275.58</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0015</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">85</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">87</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.70646</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">4.5726</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">271.15</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0001</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">84</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">87</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.69594</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">5.6645</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">218.88</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0049</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">83</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">87</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.70511</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">5.7987</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">213.81</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.1226</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">82</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">87</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.66960</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">86</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">88</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.10331</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">86</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">94</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.10401</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">5.8566</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">211.70</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0039</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">86</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">88</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.63515</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">86</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">90</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.17673</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">86</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">91</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.10697</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">86</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">92</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.16837</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">5.8612</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">211.53</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0035</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">80</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">87</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.37932</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">81</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">87</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.57850</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">5.9176</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">209.52</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0122</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">80</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">87</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.58171</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">81</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">87</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.38225</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">6.0970</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">203.35</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0078</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">86</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">89</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.47197</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">86</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">90</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.42349</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">86</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">91</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.26164</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">6.1602</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">201.27</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0005</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">79</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">87</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.69101</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT28620.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2024-09-24T05:36:28.000</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="86">-19.16112 -19.11666 -19.10882 -10.30295 -10.22824 -10.22213 -10.20525 -10.19601 -10.17889 -10.17361 -10.17029 -10.16958 -10.16522 -10.15721 -10.15716 -10.15595 -10.15460 -10.15410 -10.15130 -10.15034 -10.14963 -10.14841 -1.10063 -1.02050 -1.01539 -0.83892 -0.81653 -0.79966 -0.79417 -0.76425 -0.74204 -0.71172 -0.69125 -0.69093 -0.68209 -0.67068 -0.66540 -0.64260 -0.59850 -0.58261 -0.55890 -0.55135 -0.53992 -0.53219 -0.50293 -0.48290 -0.47801 -0.47287 -0.47075 -0.46398 -0.45508 -0.45366 -0.44626 -0.44106 -0.42436 -0.42191 -0.41698 -0.41298 -0.40749 -0.40454 -0.39981 -0.39547 -0.38651 -0.38540 -0.37453 -0.37363 -0.37127 -0.36846 -0.36506 -0.35832 -0.35755 -0.35486 -0.35140 -0.34551 -0.33894 -0.33476 -0.32997 -0.32176 -0.31730 -0.30530 -0.30477 -0.30169 -0.29637 -0.27955 -0.25449 -0.23374</array>
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                     <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="56">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="56">O O O 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 H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="56">-0.152605 0.052315 -0.334465 0.021917 -0.415251 -0.485600 0.040561 0.337081 -0.919485 -0.504072 -0.648731 -0.675092 0.140322 -0.232276 -0.049851 0.726368 -0.942347 0.214222 -0.723593 0.069029 -0.400777 -0.560439 0.138092 0.144184 0.166746 0.159304 0.145027 0.154432 0.146750 0.168967 0.165074 0.156901 0.168942 0.164162 0.163766 0.157951 0.156794 0.151130 0.155656 0.141684 0.168538 0.163892 0.152931 0.167853 0.144397 0.182420 0.178989 0.173629 0.155694 0.177240 0.159030 0.167609 0.160569 0.165581 0.158337 0.160497</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">2.6944 -0.5269 -3.5607</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.4962</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-125.3012 -138.9674 -145.3235</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-5.5842 9.2177 -5.1009</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">11.2295 -2.4367 -8.7928 -5.5842 9.2177 -5.1009</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-95.1020 16.1070 -3.3848 8.1228 21.5495 -31.6259 9.3432 -7.6282 -9.4338 -8.9820</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8414.1883 -3797.6316 -1027.3122 -21.6424 180.4629 25.5944 -13.8423 44.8488 -6.8795 -2104.4816 -1781.5292 -804.9100 -29.5599 -2.5900 -12.7458</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
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               </property>
               <property dictRef="cc:occupiedorbs">
                  <array dataType="xsd:string" delimiter="|" size="86">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES16</scalar>
                           <formula concise="C 19.0 H 34.0 O 3.0" formalCharge="0">
                              <atomArray count="19.0 34.0 3.0" elementType="C H O"/>
                           </formula>
                           <scalar dataType="xsd:string" dictRef="cc:jobname">ALCAMI</scalar>
                           <scalar dataType="xsd:date">2024-09-24T00:00:00.000</scalar>
                           <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                        </list>
                        <scalar dataType="xsd:string" dictRef="cc:title">Electronic spectrum Methoprene CONF2 octanol</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=-970.5247955</scalar>
                           <scalar dataType="xsd:string">RMSD=3.827e-09</scalar>
                           <scalar dataType="xsd:string">PG=C01 [X(C19H34O3)]</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">-0.8598936017</scalar>
                           <scalar dataType="xsd:string">2.3179145913</scalar>
                           <scalar dataType="xsd:string">-0.76136559</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="O" id="a2"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">3.8768469664</scalar>
                           <scalar dataType="xsd:string">-0.6274224908</scalar>
                           <scalar dataType="xsd:string">0.6270644582</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="O" id="a3"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">3.3446754448</scalar>
                           <scalar dataType="xsd:string">-0.2342394616</scalar>
                           <scalar dataType="xsd:string">-1.5335198663</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a4"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-3.0303979251</scalar>
                           <scalar dataType="xsd:string">0.4051247114</scalar>
                           <scalar dataType="xsd:string">0.047154127</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a5"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-2.5893155309</scalar>
                           <scalar dataType="xsd:string">1.6197235049</scalar>
                           <scalar dataType="xsd:string">0.867987106</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a6"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-3.5741558623</scalar>
                           <scalar dataType="xsd:string">-0.7265304881</scalar>
                           <scalar dataType="xsd:string">0.9294855235</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a7"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-1.9642750713</scalar>
                           <scalar dataType="xsd:string">2.7810609033</scalar>
                           <scalar dataType="xsd:string">0.064780643</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a8"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-3.9866500664</scalar>
                           <scalar dataType="xsd:string">-2.0064807692</scalar>
                           <scalar dataType="xsd:string">0.1678669759</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a9"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-2.8108466629</scalar>
                           <scalar dataType="xsd:string">-3.0057734725</scalar>
                           <scalar dataType="xsd:string">0.0005910699</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a10"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-1.4939543304</scalar>
                           <scalar dataType="xsd:string">3.8825361964</scalar>
                           <scalar dataType="xsd:string">1.0232375785</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a11"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-2.948913434</scalar>
                           <scalar dataType="xsd:string">3.3637798184</scalar>
                           <scalar dataType="xsd:string">-0.9496614655</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a12"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-5.1496251601</scalar>
                           <scalar dataType="xsd:string">-2.7158783565</scalar>
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                  </atom>
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                  </atom>
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                  </atom>
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                  </atom>
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                        id="a43"
                        x3="-0.972095"
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                  </atom>
                  <atom elementType="H"
                        id="a44"
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                  </atom>
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                  </atom>
                  <atom elementType="H"
                        id="a46"
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                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a47"
                        x3="-1.456828"
                        y3="-1.010379"
                        z3="2.647468">
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                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a48"
                        x3="-0.125472"
                        y3="-2.17348"
                        z3="2.783624">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a49"
                        x3="-1.79686"
                        y3="-1.860239"
                        z3="-1.012976">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a50"
                        x3="-5.5590"
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                        z3="0.557823">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a51"
                        x3="-5.926017"
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                        z3="-0.389122">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a52"
                        x3="-4.285452"
                        y3="1.710567"
                        z3="0.257014">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a53"
                        x3="-4.56174"
                        y3="1.632982"
                        z3="-1.497802">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a54"
                        x3="-7.085105"
                        y3="-0.238923"
                        z3="-1.420436">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a55"
                        x3="-6.196117"
                        y3="-1.773103"
                        z3="-1.419922">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a56"
                        x3="-5.698924"
                        y3="-0.457118"
                        z3="-2.506016">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
               </atomArray>
               <bondArray/>
               <formula concise="C19H34O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">276.20149999999984</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1/19C.3O.34H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;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/rA:56nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6903,2.3152,.8717;-3.8946,-.817,-.6143;-3.3572,-.5018,1.5577;2.9522,.5683,-.0532;2.4345,1.7955,-.8079;3.5461,-.4865,-.9964;1.7568,2.8792,.0586;4.0382,-1.7775,-.3038;2.9214,-2.8477,-.1748;1.2143,3.9988,-.8389;2.7208,3.4651,1.0909;5.2293,-2.3855,-1.0554;1.7199,-2.3936,.589;-.416,1.7276,.1923;.4872,-2.2772,.0687;-.6783,-1.7307,.7622;-.5215,-1.3345,2.2036;-1.808,-1.5567,.0281;-3.0565,-.916,.4473;-5.1811,-.1407,-.43;-4.9703,1.3636,-.5193;-6.0929,-.689,-1.5121;2.136,.1379,.5306;3.7238,.8652,.6654;1.7279,1.4681,-1.579;3.2603,2.276,-1.3455;4.3869,-.029,-1.5317;2.8083,-.7521,-1.7652;4.3726,-1.5178,.7091;3.3529,-3.7202,.3335;2.6267,-3.1723,-1.1795;2.0435,4.5268,-1.3176;.645,4.7196,-.245;.5677,3.6124,-1.6307;3.0288,2.7066,1.8134;3.6139,3.8624,.6014;2.236,4.2778,1.6389;6.0711,-1.6869,-1.0874;4.9554,-2.6251,-2.0894;5.5758,-3.3084,-.5791;1.8994,-2.1117,1.6235;-.115,.8969,-.4526;-.9721,2.4595,-.4051;-1.08,1.3414,.9662;.3362,-2.5527,-.9733;.2045,-.5184,2.2853;-1.4568,-1.0104,2.6475;-.1255,-2.1735,2.7836;-1.7969,-1.8602,-1.013;-5.559,-.4119,.5578;-5.926,1.8791,-.3891;-4.2855,1.7106,.257;-4.5617,1.633,-1.4978;-7.0851,-.2389,-1.4204;-6.1961,-1.7731,-1.4199;-5.6989,-.4571,-2.506;</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 scrf=(smd,Solvent=n-O</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=1,70=32201,72=25,74=-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=6,53=25/2</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 Methoprene CONF2 octanol</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="56">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">16 16 16 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 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="56">15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">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 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="56">5.6000000 5.6000000 5.6000000 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 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">1296</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">1164</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <scalar dataType="xsd:integer" dictRef="cc:basiscount">1164</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:primbasis">1650</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">1296</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:alphae">86</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:betae">86</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1918.5720034884</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">-0.0634243120</scalar>
                  </module>
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">n-Octanol</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">9.862900</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">2.043470</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">C19H34O3</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">0.3241443 0.1427053 0.1117014</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= 1164 RedAO= T EigKep= 1.35D-06 NBF= 1164</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 1162 1.00D-06 EigRej= 8.21D-07 NBFU= 1162</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= 1255 1255 1255 1255 1255 MxSgAt= 56 MxSgA2= 56.</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">-970.533294033885</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-970.586100293727</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.052806259841</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-970.586142277973</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000041984246</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-970.586306751164</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000164473191</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-970.586316397994</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009646831</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-970.586319874865</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003476871</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-970.586320041756</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000166891</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-970.586320066672</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000024916</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-970.586320067602</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000930</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-970.586320067715</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000113</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-970.586320067640</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000074</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-970.586320068</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.658294793440e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.095536828356e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.240613298361e+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=  1415577600 LenX=  1412195502 LenY=  1410514590</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">PT23206.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2024-09-24T06:25:01.000</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="86">-19.16046 -19.11681 -19.10702 -10.29952 -10.22640 -10.22080 -10.20389 -10.19407 -10.17780 -10.17198 -10.16901 -10.16878 -10.16418 -10.15577 -10.15576 -10.15444 -10.15341 -10.15322 -10.15037 -10.14926 -10.14825 -10.14716 -1.09669 -1.01820 -1.01170 -0.83741 -0.81553 -0.79836 -0.79277 -0.76308 -0.74112 -0.71049 -0.69044 -0.69014 -0.68113 -0.66999 -0.66440 -0.64084 -0.59769 -0.58140 -0.55832 -0.55024 -0.53897 -0.53101 -0.50158 -0.48192 -0.47693 -0.47191 -0.46998 -0.46271 -0.45434 -0.45307 -0.44552 -0.44025 -0.42354 -0.42137 -0.41633 -0.41237 -0.40692 -0.40369 -0.39930 -0.39482 -0.38605 -0.38494 -0.37383 -0.37290 -0.37085 -0.36786 -0.36446 -0.35777 -0.35702 -0.35429 -0.35103 -0.34491 -0.33846 -0.33409 -0.32945 -0.32153 -0.31712 -0.30476 -0.30419 -0.30142 -0.29616 -0.27843 -0.25449 -0.23350</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="1076">-0.06615 0.00424 0.01140 0.01367 0.01587 0.02257 0.02619 0.02845 0.03313 0.03554 0.03874 0.04139 0.04396 0.04670 0.05352 0.05490 0.05527 0.06105 0.06277 0.06419 0.06780 0.07000 0.07259 0.07703 0.07937 0.08234 0.08398 0.08702 0.08885 0.09294 0.09476 0.09764 0.10036 0.10404 0.10776 0.11107 0.11271 0.11689 0.11798 0.12346 0.12655 0.12690 0.12928 0.12963 0.13119 0.13600 0.13817 0.14412 0.14730 0.14888 0.15283 0.15732 0.15894 0.16380 0.16483 0.16856 0.17239 0.17354 0.17788 0.17844 0.17877 0.18144 0.18279 0.18549 0.18722 0.18810 0.19303 0.19710 0.19845 0.20159 0.20265 0.20742 0.20915 0.21241 0.21342 0.21595 0.21698 0.21930 0.22249 0.22431 0.22451 0.22714 0.23010 0.23283 0.23453 0.23569 0.23830 0.24234 0.24314 0.24610 0.24760 0.25068 0.25408 0.25492 0.25688 0.25959 0.26189 0.26443 0.26641 0.26896 0.27014 0.27132 0.27459 0.27574 0.28123 0.28257 0.28493 0.28835 0.29321 0.29750 0.29892 0.30135 0.30352 0.30606 0.31132 0.31242 0.31618 0.31795 0.31998 0.32090 0.32919 0.33349 0.33436 0.33743 0.34103 0.34488 0.34901 0.35039 0.35276 0.35661 0.35737 0.35956 0.36441 0.36676 0.37028 0.37367 0.37642 0.38048 0.38282 0.38984 0.39147 0.39283 0.39685 0.40088 0.40218 0.40480 0.40566 0.41039 0.41417 0.41803 0.42265 0.42389 0.42919 0.43150 0.43252 0.43816 0.44192 0.44425 0.44727 0.44909 0.45354 0.45537 0.46042 0.46144 0.46343 0.46774 0.47223 0.47599 0.47740 0.48208 0.48720 0.49017 0.49742 0.50248 0.50586 0.50991 0.51170 0.51819 0.52045 0.52225 0.52638 0.52842 0.53413 0.54035 0.54336 0.54640 0.54733 0.55318 0.55558 0.56008 0.56040 0.56276 0.56609 0.56872 0.57457 0.57575 0.58045 0.58320 0.58682 0.58963 0.58972 0.59427 0.59688 0.60074 0.60280 0.60486 0.61173 0.61264 0.61312 0.61698 0.62249 0.62730 0.62833 0.63198 0.63649 0.64238 0.64589 0.64920 0.65018 0.65216 0.65733 0.65900 0.66197 0.66693 0.66879 0.67499 0.67732 0.68118 0.68157 0.68405 0.69049 0.69110 0.69480 0.69730 0.70274 0.70555 0.70779 0.71250 0.71752 0.72156 0.72533 0.73019 0.73300 0.73554 0.74149 0.74341 0.74614 0.75124 0.75218 0.75550 0.75943 0.76364 0.77030 0.77235 0.78013 0.78202 0.78345 0.78750 0.79070 0.79830 0.79946 0.81101 0.81115 0.81462 0.82041 0.82578 0.82816 0.83173 0.83647 0.84239 0.84976 0.85180 0.85347 0.85607 0.86069 0.86553 0.87645 0.87734 0.88107 0.88642 0.88987 0.89803 0.90455 0.90927 0.91294 0.92374 0.92475 0.92834 0.93218 0.93782 0.94090 0.94657 0.95386 0.96244 0.96344 0.97440 0.97608 0.98168 0.98647 0.99494 1.00266 1.00553 1.00778 1.01540 1.01895 1.02195 1.02618 1.03209 1.03510 1.04586 1.05043 1.05407 1.05914 1.06027 1.06309 1.06581 1.06884 1.07937 1.08252 1.08307 1.08590 1.08732 1.09400 1.10093 1.10377 1.11012 1.11176 1.11296 1.11905 1.12434 1.12735 1.12985 1.13655 1.14109 1.14331 1.14463 1.15032 1.15634 1.15828 1.16226 1.16356 1.17147 1.17336 1.17845 1.18518 1.18797 1.19275 1.19564 1.19702 1.20085 1.20440 1.21128 1.21370 1.21687 1.21871 1.22180 1.22889 1.23601 1.23681 1.24395 1.24647 1.24809 1.25398 1.25830 1.26371 1.26533 1.27382 1.27749 1.28290 1.28574 1.29234 1.29698 1.29989 1.30477 1.30841 1.31242 1.31619 1.31995 1.32287 1.32655 1.32819 1.33413 1.33624 1.34217 1.34450 1.34808 1.35661 1.35797 1.36001 1.36481 1.36885 1.37411 1.37790 1.38585 1.38955 1.39341 1.39724 1.39928 1.40580 1.40838 1.41214 1.41691 1.41936 1.42360 1.42945 1.43485 1.43836 1.44100 1.44450 1.45023 1.45817 1.46345 1.46818 1.46943 1.47287 1.47852 1.48064 1.48140 1.48697 1.49620 1.49738 1.50833 1.51097 1.51644 1.51806 1.52077 1.52817 1.53292 1.53895 1.54318 1.54480 1.54847 1.55419 1.55721 1.55951 1.56387 1.56942 1.57165 1.58106 1.58533 1.58919 1.59129 1.59593 1.60188 1.60324 1.61085 1.61601 1.61903 1.62317 1.63032 1.63485 1.64022 1.65308 1.65461 1.66835 1.67540 1.68156 1.68563 1.69529 1.70024 1.70071 1.70721 1.71396 1.71964 1.72449 1.73329 1.74301 1.75384 1.76148 1.76699 1.77728 1.78493 1.78997 1.79280 1.79748 1.81365 1.81791 1.82139 1.83554 1.84092 1.84231 1.84746 1.85884 1.86463 1.86876 1.88221 1.89045 1.89784 1.90367 1.91722 1.92375 1.92476 1.94086 1.95175 1.95976 1.96253 1.96532 1.96764 1.97581 1.98661 1.98849 1.99310 2.00160 2.00597 2.01038 2.02280 2.02844 2.03068 2.03816 2.04134 2.04598 2.06253 2.06580 2.07520 2.08132 2.09318 2.09755 2.10075 2.10520 2.10929 2.11688 2.13116 2.13586 2.14158 2.15169 2.15855 2.16672 2.17545 2.17910 2.18748 2.19137 2.21061 2.22079 2.22902 2.23344 2.24178 2.24747 2.25059 2.25925 2.26764 2.28118 2.28630 2.29215 2.29608 2.30125 2.31640 2.32166 2.33363 2.34303 2.35217 2.36192 2.37848 2.37939 2.40582 2.41137 2.42264 2.42922 2.43361 2.45191 2.45745 2.47566 2.49399 2.50255 2.52135 2.53041 2.53313 2.54699 2.57267 2.58169 2.61799 2.62779 2.65879 2.68082 2.72779 2.73234 2.74715 2.76017 2.76334 2.77128 2.78683 2.79084 2.80021 2.81058 2.81479 2.82129 2.82441 2.82749 2.83497 2.84600 2.85144 2.86285 2.86707 2.87180 2.88359 2.88953 2.89324 2.89665 2.90269 2.90987 2.91476 2.92239 2.93040 2.93990 2.94587 2.95111 2.95312 2.95981 2.96247 2.96769 2.97750 2.97892 2.98318 2.98834 2.99588 2.99946 3.00756 3.01382 3.02030 3.02880 3.03692 3.04486 3.05003 3.06156 3.06899 3.07089 3.07253 3.08845 3.09057 3.09740 3.10091 3.10137 3.11043 3.11927 3.12587 3.13133 3.13446 3.14675 3.14727 3.15349 3.15860 3.16693 3.17327 3.17351 3.18298 3.19018 3.20410 3.20931 3.21034 3.21609 3.22083 3.22592 3.23034 3.23259 3.23958 3.24547 3.25294 3.25577 3.26383 3.27395 3.27723 3.27952 3.28253 3.28282 3.28576 3.29852 3.30025 3.30703 3.31093 3.31274 3.31660 3.32793 3.33120 3.33347 3.34217 3.34530 3.35793 3.36081 3.36863 3.37639 3.38612 3.39686 3.39832 3.40393 3.40995 3.41491 3.41836 3.42272 3.43363 3.44245 3.44931 3.45181 3.45798 3.47032 3.47754 3.48119 3.48839 3.50072 3.50089 3.51482 3.52702 3.53272 3.54998 3.55375 3.56556 3.58018 3.58227 3.58644 3.60305 3.61559 3.61616 3.62939 3.63584 3.64751 3.65756 3.66964 3.67373 3.67469 3.68613 3.70098 3.70352 3.71317 3.71553 3.71943 3.73670 3.73935 3.74924 3.76167 3.76887 3.77343 3.78030 3.78445 3.78934 3.80731 3.81550 3.83191 3.83874 3.85237 3.85529 3.86323 3.87254 3.87494 3.88650 3.88998 3.90188 3.91505 3.92676 3.92984 3.94458 3.95331 3.95722 3.96455 3.96945 3.97259 3.98497 4.00329 4.00952 4.01467 4.02583 4.02935 4.05052 4.05618 4.05888 4.06813 4.09574 4.10562 4.11285 4.12975 4.14819 4.16472 4.16569 4.20041 4.21223 4.22064 4.22823 4.25011 4.26845 4.27964 4.28252 4.29414 4.29830 4.30446 4.31020 4.31996 4.32354 4.32896 4.33522 4.33769 4.33983 4.34210 4.34707 4.35132 4.36012 4.36277 4.37213 4.37897 4.38740 4.38930 4.38996 4.39851 4.40369 4.40804 4.41486 4.42085 4.42324 4.43389 4.43540 4.44334 4.45362 4.45446 4.46633 4.47106 4.48522 4.49444 4.50001 4.50738 4.51745 4.52170 4.52761 4.53344 4.53777 4.54196 4.54454 4.55035 4.55596 4.56303 4.56480 4.56888 4.58197 4.58521 4.59302 4.59557 4.61200 4.62112 4.62604 4.63137 4.63417 4.64528 4.64637 4.65468 4.65892 4.66687 4.67224 4.68153 4.68713 4.69621 4.69699 4.70601 4.71592 4.72254 4.73503 4.74476 4.74666 4.76014 4.77217 4.77633 4.78298 4.79370 4.79886 4.81633 4.83148 4.83946 4.85309 4.86129 4.86773 4.87657 4.88113 4.92411 4.93091 4.94961 4.97107 4.98325 4.99300 5.03694 5.08831 5.11774 5.15775 5.18301 5.21086 5.23334 5.25044 5.26619 5.32055 5.34477 5.35143 5.38200 5.41694 5.43003 5.43624 5.44296 5.48767 5.48820 5.49197 5.51443 5.52985 5.54178 5.57074 5.58510 5.59147 5.59877 5.61927 5.62399 5.63105 5.64470 5.65883 5.68876 5.71369 5.72753 5.73218 5.76007 5.77850 5.78188 5.78874 5.79182 5.79813 5.80575 5.81342 5.81559 5.82102 5.82680 5.83002 5.84612 5.85361 5.85913 5.88291 5.89498 5.90715 5.92154 5.93284 5.93477 5.97431 5.99283 6.00601 6.02188 6.07081 6.10931 6.15776 6.20568 6.34069 6.36587 6.43227 6.58725 6.61308 7.00821 7.07135 7.14097 7.17487 7.17809 7.19214 7.20048 7.21258 7.22828 7.24499 7.25006 7.25456 7.27320 7.28369 7.29760 7.30167 7.30737 7.32377 7.32486 7.33661 7.34366 7.34861 7.35463 7.36672 7.38612 7.39844 7.40729 7.40966 7.41557 7.44341 7.46377 7.50015 7.51778 7.52918 7.53665 7.54922 7.57758 7.59294 7.60020 7.61607 7.65669 7.66832 7.67908 7.69803 7.71929 7.72974 7.75068 7.77384 7.78391 7.79421 7.80524 7.82381 7.82728 7.85490 7.87280 7.89875 7.90354 7.95499 7.97638 7.98033 7.99685 8.00157 8.01620 8.03050 8.03677 8.04265 8.08141 8.09907 8.10548 8.11673 8.13439 8.16685 8.17095 8.18318 8.19830 8.20127 8.24265 8.26922 8.29911 8.32206 8.33797 8.37008 8.39130 8.40035 8.41871 8.46252 8.52293 8.53570 8.57729 8.59992 8.69135 8.71404 8.72459 8.73547 8.76775 8.84600 8.87206 14.41755 14.43893 14.46864 14.51633 14.52124 14.54163 14.58195 14.62800 14.68886 14.79953 14.97952 15.00838 15.08642 15.09307 15.22036 24.23276 24.25575 24.29043 24.34116 24.35024 24.39996 24.42378 24.43426 24.45569 24.48485 24.51546 24.52902 24.54542 24.55350 24.55991 24.64768 25.10844 25.63751 25.74485 50.25170 50.30788 50.49178</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="56">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="56">O O O 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 H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="56">-0.665127 -0.521279 -0.771974 -0.435567 -0.357727 -0.225033 0.294533 -0.194282 -0.294566 -0.347170 -0.468929 -0.468492 -0.238246 -0.193611 -0.161861 0.919661 -0.868754 -0.327039 0.445561 0.299513 -0.506450 -0.436359 0.233790 0.153842 0.169166 0.154091 0.134353 0.157020 0.137832 0.152690 0.149780 0.159126 0.152661 0.166891 0.166282 0.155896 0.151421 0.150563 0.159462 0.143709 0.156670 0.193213 0.152542 0.163464 0.142126 0.195073 0.189821 0.178568 0.144615 0.163397 0.168408 0.175747 0.174479 0.165263 0.145539 0.165697</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">2.6934 -0.5614 -3.4833</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.4388</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-125.5774 -138.7507 -144.9519</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-5.3111 9.3960 -4.7971</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">10.8493 -2.3240 -8.5253 -5.3111 9.3960 -4.7971</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-93.5935 14.9069 -3.0026 7.3652 20.4641 -31.3430 8.7616 -7.3230 -8.6140 -9.0914</array>
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