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               <parameter dictRef="cc:degfreedom">
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               <parameter dictRef="cc:frameworkgroup">
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                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="58">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 R56 R57 R58</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="58">1 1 2 2 3 3 4 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 15 15 16 16 17 17 18 19 19 20 20 20 21 22 22 22 23 23 24 24 25 25 26 26 27 27 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">5 11 14 20 18 23 5 6 7 8 29 30 9 10 31 32 33 34 35 36 12 37 13 38 15 39 40 14 41 14 42 16 17 18 43 19 44 21 21 45 22 46 47 48 49 50 51 24 25 26 52 27 53 28 54 28 55 56</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="58">1.4119 1.4073 1.3529 1.4241 1.3712 1.3693 1.5322 1.5249 1.5307 1.5318 1.0994 1.0977 1.3921 1.3966 1.0907 1.091 1.0885 1.091 1.0903 1.0907 1.3904 1.082 1.3842 1.0815 1.5086 1.0973 1.093 1.3906 1.0814 1.3935 1.0833 1.392 1.3895 1.3848 1.0836 1.389 1.0831 1.3902 1.3859 1.082 1.5079 1.0952 1.0931 1.0824 1.0896 1.0903 1.0904 1.3882 1.3902 1.3876 1.0827 1.3879 1.0823 1.3882 1.0821 1.3887 1.0822 1.0817</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="99">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="99">5 14 18 5 5 5 6 6 7 1 1 1 4 4 29 4 4 9 4 4 4 31 31 32 4 4 4 34 34 35 6 6 12 6 6 13 1 1 1 15 15 39 9 9 14 10 10 14 2 2 12 11 11 16 15 15 18 15 15 19 3 3 16 17 17 21 2 2 2 22 22 46 18 18 19 20 20 20 49 49 50 3 3 24 23 23 26 23 23 27 24 24 28 25 25 28 26 26 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="99">1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="99">11 20 23 6 7 8 7 8 8 4 29 30 29 30 30 9 10 10 31 32 33 32 33 33 34 35 36 35 36 36 12 37 37 13 38 38 15 39 40 39 40 40 14 41 41 14 42 42 12 13 13 16 17 17 18 43 43 19 44 44 16 21 21 21 45 45 22 46 47 46 47 47 19 48 48 49 50 51 50 51 51 24 25 25 26 52 52 27 53 53 28 54 54 28 55 55 27 56 56</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="99">113.6154 118.6639 120.5454 108.7123 110.2863 106.7121 112.0019 111.4917 107.5057 110.5294 109.8768 110.9445 109.5973 108.703 107.1154 121.3589 122.0747 116.4872 110.7857 109.7892 113.777 107.5814 107.5313 107.125 110.117 112.8386 111.0658 107.0219 107.6994 107.8798 122.5183 120.353 117.1279 121.9574 120.5163 117.5251 113.172 111.3606 106.2794 109.6024 109.384 106.7809 119.8494 118.6267 121.5237 120.5184 119.9294 119.5521 124.5637 116.7746 118.6616 120.1413 120.5972 119.2557 120.0455 120.8895 119.0644 120.1972 119.8587 119.9439 116.6195 122.2913 121.0065 120.8174 119.8689 119.3136 108.0989 109.8835 110.6835 110.576 110.0981 107.5122 118.6664 121.0846 120.2489 109.2487 111.7587 111.538 107.8628 107.6903 108.5921 116.6015 122.6486 120.6703 119.5206 119.8872 120.5913 119.132 120.9725 119.8908 120.4663 119.3331 120.2003 120.7829 119.1135 120.1007 119.4262 120.3108 120.263</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="99">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="135">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="135">11 11 11 5 5 5 20 20 14 14 14 23 23 18 18 6 6 6 7 7 7 8 8 8 5 5 7 7 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 4 4 10 10 4 4 9 9 6 6 37 37 6 6 38 38 1 1 39 39 40 40 9 9 41 41 10 10 42 42 11 11 17 17 11 11 16 16 15 15 43 43 15 15 44 44 3 3 16 16 17 17 45 45 2 2 2 46 46 46 47 47 47 3 3 25 25 3 3 24 24 23 23 52 52 23 23 53 53 24 24 54 54 25 25 55 55</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="135">1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="135">5 5 5 11 11 11 14 14 20 20 20 18 18 23 23 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 15 15 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="135">4 29 30 15 39 40 12 13 22 46 47 16 21 24 25 1 29 30 1 29 30 1 29 30 9 10 9 10 9 10 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 12 37 12 37 13 38 13 38 14 41 14 41 14 42 14 42 16 17 16 17 16 17 2 13 2 13 2 12 2 12 18 43 18 43 19 44 19 44 3 21 3 21 21 45 21 45 19 48 19 48 18 48 18 48 49 50 51 49 50 51 49 50 51 26 52 26 52 27 53 27 53 28 54 28 54 28 55 28 55 27 56 27 56 26 56 26 56</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="135">-163.1434 75.7771 -42.482 73.341 -50.6628 -166.5863 11.0648 -168.7816 177.4746 56.7184 -61.874 -140.9931 42.2852 -147.1893 36.0385 63.6695 -175.0852 -58.3196 -59.4856 61.7597 178.5253 -175.9612 -54.716 62.0496 84.189 -92.4603 -153.6921 29.6587 -33.1767 150.1741 -179.522 -60.8402 59.1918 59.2627 177.9444 -62.0236 -63.5421 55.1396 175.1716 66.0242 -53.4834 -174.7632 -175.4069 65.0854 -56.1944 -52.2882 -171.7959 66.9243 -177.7165 2.6069 -0.8886 179.4348 177.0942 -3.3186 0.2909 179.8781 1.1064 -179.065 -179.2071 0.6214 0.084 179.9653 -179.5149 0.3664 39.054 -141.8268 164.0141 -16.8667 -79.2298 99.8893 179.4757 -0.6805 -0.3477 179.4961 179.9635 0.1076 0.0817 -179.7742 178.4201 -1.2839 -0.7108 179.5851 -178.0269 2.1414 1.1 -178.7317 -177.03 -0.2632 2.6794 179.4462 -0.5239 179.562 179.3077 -0.6064 177.4194 -2.6469 0.8389 -179.2273 -0.4448 179.6209 179.4697 -0.4646 178.8077 -61.9043 59.8709 -60.8687 58.4194 -179.8055 57.7917 177.0797 -61.1451 -176.5679 3.0892 0.2723 179.9294 176.7462 -2.4669 0.1019 -179.1112 -0.3844 179.7888 179.961 0.1342 -0.3706 -179.7481 178.8512 -0.5264 0.1206 -179.8715 179.9459 -0.0462 0.261 -179.7469 179.6324 -0.3755</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="135">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">812</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">784</array>
                     <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                  </list>
                  <scalar dataType="xsd:integer" dictRef="g:primbasis">1232</scalar>
                  <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">812</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener">2702.2565598416</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= 784 RedAO= T EigKep= 1.30D-06 NBF= 784</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 779 1.00D-06 EigRej= 9.64D-07 NBFU= 779</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 19 out of a maximum of 302</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">0.00164 0.00354 0.00384 0.00494 0.00608 0.00668 0.00935 0.01470 0.01533 0.01628 0.01930 0.02172 0.02186 0.02195 0.02206 0.02213 0.02223 0.02224 0.02229 0.02231 0.02234 0.02237 0.02240 0.02243 0.02243 0.02246 0.02247 0.02250 0.02250 0.02253 0.02258 0.02262 0.02277 0.02347 0.02589 0.03026 0.04098 0.04533 0.05108 0.05242 0.05372 0.05404 0.05540 0.05615 0.05669 0.05682 0.05729 0.05872 0.05918 0.06156 0.07227 0.07268 0.08775 0.10568 0.11295 0.11391 0.12042 0.13660 0.14174 0.14737 0.15276 0.15907 0.15952 0.15971 0.15997 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16006 0.16011 0.16018 0.16022 0.16024 0.16046 0.16154 0.16213 0.16297 0.17615 0.18516 0.21604 0.21902 0.21998 0.22015 0.22112 0.22280 0.22797 0.23086 0.23570 0.23603 0.23841 0.24471 0.24740 0.24987 0.25317 0.25926 0.29126 0.29490 0.29828 0.30392 0.31298 0.31492 0.31591 0.33039 0.33805 0.33986 0.34021 0.34264 0.34514 0.34673 0.34704 0.34721 0.34734 0.34760 0.34816 0.34860 0.34991 0.35067 0.35337 0.35581 0.35611 0.35637 0.35680 0.35717 0.35739 0.35747 0.35755 0.35791 0.35809 0.35913 0.36046 0.36169 0.40355 0.41245 0.42942 0.43037 0.43194 0.43225 0.43425 0.43799 0.44965 0.46607 0.46718 0.47058 0.47247 0.47438 0.47541 0.47599 0.47670 0.47819 0.47925 0.48205 0.49672 0.51307 0.54464 0.61588 0.64295 7.57434</array>
                  </module>
                  <module cmlx:templateRef="rfo">
                     <list cmlx:templateRef="rfo">
                        <scalar dataType="xsd:double" dictRef="g:lambda">-1.80467245e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
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                  <module cmlx:templateRef="l103.itemconverge">
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                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
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                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.385106e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="58">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 R56 R57 R58</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="58">1 1 2 2 3 3 4 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 15 15 16 16 17 17 18 19 19 20 20 20 21 22 22 22 23 23 24 24 25 25 26 26 27 27 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">5 11 14 20 18 23 5 6 7 8 29 30 9 10 31 32 33 34 35 36 12 37 13 38 15 39 40 14 41 14 42 16 17 18 43 19 44 21 21 45 22 46 47 48 49 50 51 24 25 26 52 27 53 28 54 28 55 56</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="58">1.4328 1.4248 1.3746 1.4456 1.3922 1.3891 1.5402 1.5368 1.5391 1.5438 1.0985 1.096 1.4 1.4019 1.0935 1.0936 1.0905 1.0935 1.092 1.0931 1.3951 1.0833 1.392 1.0821 1.5164 1.097 1.0941 1.3964 1.0809 1.3967 1.0842 1.3969 1.3975 1.3901 1.0827 1.3953 1.0848 1.3943 1.3932 1.0842 1.5127 1.0955 1.0911 1.0827 1.0931 1.0931 1.0926 1.3925 1.3947 1.3937 1.0833 1.3938 1.0823 1.3952 1.0839 1.3961 1.0842 1.0837</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="99">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="99">5 14 18 5 5 5 6 6 7 1 1 1 4 4 29 4 4 9 4 4 4 31 31 32 4 4 4 34 34 35 6 6 12 6 6 13 1 1 1 15 15 39 9 9 14 10 10 14 2 2 12 11 11 16 15 15 18 15 15 19 3 3 16 17 17 21 2 2 2 22 22 46 18 18 19 20 20 20 49 49 50 3 3 24 23 23 26 23 23 27 24 24 28 25 25 28 26 26 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="99">1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="99">11 20 23 6 7 8 7 8 8 4 29 30 29 30 30 9 10 10 31 32 33 32 33 33 34 35 36 35 36 36 12 37 37 13 38 38 15 39 40 39 40 40 14 41 41 14 42 42 12 13 13 16 17 17 18 43 43 19 44 44 16 21 21 21 45 45 22 46 47 46 47 47 19 48 48 49 50 51 50 51 51 24 25 25 26 52 52 27 53 53 28 54 54 28 55 55 27 56 56</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="99">113.4303 118.4006 120.0144 108.6683 109.5175 107.1333 112.4917 110.9777 107.9077 110.0875 108.9411 110.0391 110.0166 109.4709 108.2582 120.5897 122.5629 116.7781 110.6684 109.4993 112.5322 108.1342 108.2929 107.5706 110.0732 112.4052 110.2838 107.603 108.1824 108.1583 122.4189 120.0471 117.5321 121.727 120.3802 117.8928 113.5759 110.5431 105.6422 110.0655 109.2263 107.5209 119.555 119.367 121.0731 120.336 120.6041 119.0589 124.4027 116.4206 119.1747 120.341 120.229 119.3933 119.7235 120.912 119.3624 120.2224 119.7475 120.0301 116.5985 121.8812 121.4001 120.6596 119.9424 119.398 107.4854 108.827 109.7183 111.3694 110.83 108.5803 118.5888 120.3588 121.0508 109.4376 111.0344 110.6706 108.5059 108.2192 108.9015 116.5258 122.3337 121.0147 119.3788 119.2687 121.3479 119.0238 120.2107 120.7616 120.3727 119.421 120.2061 120.6548 119.224 120.116 119.5528 120.2441 120.2022</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="99">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="134">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="134">11 11 11 5 5 5 20 20 14 14 14 23 23 18 18 6 6 6 7 7 7 8 8 8 5 5 7 7 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 4 4 10 10 4 4 9 9 6 6 37 37 6 6 38 38 1 1 39 39 40 40 9 9 41 41 10 10 42 42 11 11 17 17 11 11 16 16 15 15 43 43 15 15 44 44 3 3 16 16 17 17 45 45 2 2 2 46 46 46 47 47 47 3 3 25 25 3 3 24 24 23 23 52 52 23 23 53 53 24 24 54 54 25 25 55</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="134">1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="134">5 5 5 11 11 11 14 14 20 20 20 18 18 23 23 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 15 15 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="134">4 29 30 15 39 40 12 13 22 46 47 16 21 24 25 1 29 30 1 29 30 1 29 30 9 10 9 10 9 10 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 12 37 12 37 13 38 13 38 14 41 14 41 14 42 14 42 16 17 16 17 16 17 2 13 2 13 2 12 2 12 18 43 18 43 19 44 19 44 3 21 3 21 21 45 21 45 19 48 19 48 18 48 18 48 49 50 51 49 50 51 49 50 51 26 52 26 52 27 53 27 53 28 54 28 54 28 55 28 55 27 56 27 56 26 56 26</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="134">-164.4629 74.8181 -43.7207 77.9307 -46.3533 -162.3801 12.7322 -167.7916 176.5896 55.8569 -62.8164 -140.1977 43.7378 -146.8751 37.1684 66.4203 -173.5092 -54.6627 -56.8213 63.2492 -177.9043 -173.6068 -53.5363 65.3102 75.0984 -101.7755 -163.4638 19.6623 -42.4548 140.6713 -179.8181 -60.709 58.87 59.2295 178.3387 -62.0823 -63.5222 55.587 175.166 65.0189 -54.9098 -175.6902 -176.4961 63.5752 -57.2052 -52.8224 -172.7511 66.4684 -178.1808 1.2931 -1.1318 178.3421 177.6175 -2.325 0.6317 -179.3108 0.7217 179.9238 -178.7647 0.4374 0.2686 179.9077 -179.7875 -0.1484 30.2024 -152.0153 154.7444 -27.4734 -87.427 90.3552 179.687 0.2243 0.4989 -178.9639 179.789 -0.706 0.1444 179.6494 176.9972 -3.5314 -0.8035 178.6679 -176.66 3.2642 1.1432 -178.9326 -176.2973 -0.2124 4.2231 -179.692 -0.4722 179.5446 179.6038 -0.3793 176.7568 -3.6978 0.8798 -179.5747 -0.5337 179.9241 179.4495 -0.0927 178.9344 -61.3087 59.7579 -61.9494 57.8076 178.8741 59.0448 178.8017 -60.1317 -176.0157 3.2092 -0.0021 179.2229 176.1943 -3.0988 0.4159 -178.8772 -0.3602 179.479 -179.5685 0.2707 -0.4743 -179.648 178.8148 -0.3589 0.302 179.9496 -179.5359 0.1118 0.1203 -179.5275 179.2866</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="134">-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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">-0.0699406919</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">Water</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</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">C25H28O3</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-3.590297"
                                 y3="0.50065"
                                 z3="-0.815018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.905238"
                                 y3="-2.391515"
                                 z3="-0.976318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.394578"
                                 y3="1.292821"
                                 z3="-0.998238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-3.452133"
                                 y3="-1.378347"
                                 z3="0.704486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-3.695104"
                                 y3="0.125752"
                                 z3="0.542198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.020285"
                                 y3="-1.690892"
                                 z3="0.283069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-4.47603"
                                 y3="-2.172299"
                                 z3="-0.110501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.686196"
                                 y3="-1.705404"
                                 z3="2.182557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.956086"
                                 y3="-1.544083"
                                 z3="1.168477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.697322"
                                 y3="-2.070864"
                                 z3="-1.021463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.42619"
                                 y3="1.885188"
                                 z3="-1.00639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.363165"
                                 y3="-1.777491"
                                 z3="0.796696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.389983"
                                 y3="-2.296783"
                                 z3="-1.416374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.65829"
                                 y3="-2.151241"
                                 z3="-0.509819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.049896"
                                 y3="2.377097"
                                 z3="-0.632643">
                              <property dictRef="g:atomicType">
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2.51964 2.53021 2.53083 2.53627 2.54043 2.54671 2.56299 2.57022 2.57184 2.58103 2.58640 2.60202 2.61401 2.62976 2.64258 2.65009 2.65390 2.66265 2.66868 2.67426 2.68033 2.68719 2.70659 2.70917 2.71380 2.72458 2.73229 2.73797 2.74075 2.75359 2.75702 2.76241 2.76796 2.76954 2.77443 2.78399 2.78777 2.79576 2.79861 2.80540 2.80590 2.80988 2.81838 2.82316 2.83141 2.83759 2.84560 2.84959 2.85576 2.85946 2.86708 2.87756 2.88328 2.88727 2.89467 2.90065 2.90506 2.91288 2.91473 2.92533 2.93475 2.94452 2.95369 2.95752 2.97199 2.98001 2.99784 2.99949 3.00829 3.01835 3.03353 3.04550 3.05608 3.07505 3.09716 3.10661 3.11177 3.11286 3.11792 3.12726 3.13578 3.14812 3.15582 3.17548 3.19932 3.21173 3.22273 3.23390 3.25326 3.25721 3.27081 3.27797 3.29049 3.30409 3.31490 3.33846 3.34810 3.35931 3.38081 3.38856 3.40938 3.41788 3.44395 3.45572 3.48696 3.49944 3.55149 3.55803 3.57376 3.58212 3.61595 3.64219 3.67002 3.67291 3.71399 3.71874 3.74533 3.75746 3.80739 3.82532 3.83114 3.83503 3.83708 3.84315 3.84774 3.85075 3.85947 3.88929 4.00538 4.02704 4.03796 4.04741 4.09650 4.09703 4.10829 4.14096 4.15474 4.17185 4.18834 4.19171 4.19815 4.21374 4.24193 4.27418 4.30101 4.31680 4.33849 4.38047 4.47820 4.86006 4.87213 4.88104 5.12177 5.19129 5.21300 5.44344 5.46568 5.49736 5.73749 5.85033 5.93032 23.64240 23.67223 23.68393 23.85041 23.90243 23.90399 23.91913 23.97244 23.98073 23.99252 23.99746 24.00542 24.00863 24.00968 24.01397 24.01735 24.09833 24.10175 24.10579 24.12143 24.12850 24.14275 24.21836 24.22081 24.22686 49.98355 49.98988 50.01055</array>
                  <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">0.6431 1.9890 4.6343</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.0839</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-144.2066 -165.6846 -163.2768</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-8.5727 0.8233 0.2750</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">13.5161 -7.9620 -5.5541 -8.5727 0.8233 0.2750</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">53.4366 40.1305 2.1052 -20.7416 -0.1214 25.2098 6.9014 -6.4449 14.1739 -7.4442</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7976.1146 -4402.3138 -1219.1932 -205.6834 -69.0328 -158.2407 72.2820 50.9269 16.1810 -2127.2722 -1580.1939 -993.1953 -44.6909 14.8873 6.1706</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">C25H28O3</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-3.620674"
                                 y3="0.601893"
                                 z3="-0.735068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.903469"
                                 y3="-2.450612"
                                 z3="-0.92801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.381914"
                                 y3="1.237816"
                                 z3="-0.992823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-3.51854"
                                 y3="-1.402363"
                                 z3="0.648193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-3.721001"
                                 y3="0.124038"
                                 z3="0.61194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.06985"
                                 y3="-1.716189"
                                 z3="0.242668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-4.547957"
                                 y3="-2.079651"
                                 z3="-0.273948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.800145"
                                 y3="-1.86428"
                                 z3="2.094103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.015134"
                                 y3="-1.488942"
                                 z3="1.134815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.727063"
                                 y3="-2.175298"
                                 z3="-1.036754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.445078"
                                 y3="2.012987"
                                 z3="-0.824003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.316934"
                                 y3="-1.725004"
                                 z3="0.793841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.403773"
                                 y3="-2.407782"
                                 z3="-1.400865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.628342"
                                 y3="-2.191261"
                                 z3="-0.485061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.028556"
                                 y3="2.467634"
                                 z3="-0.530111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.945424"
                                 y3="1.635227"
                                 z3="-0.821996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.792829"
                                 y3="3.742131"
                                 z3="-0.007475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.350547"
                                 y3="2.089098"
                                 z3="-0.605679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.486195"
                                 y3="4.18643"
                                 z3="0.197727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.971827"
                                 y3="-2.50283"
                                 z3="0.044405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="0.598799"
                                 y3="3.366381"
                                 z3="-0.10465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.237552"
                                 y3="-2.884174"
                                 z3="-0.691004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="2.513616"
                                 y3="1.110788"
                                 z3="-0.19739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="3.717223"
                                 y3="0.883896"
                                 z3="-0.859984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="2.451108"
                                 y3="1.121015"
                                 z3="1.195846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="4.875792"
                                 y3="0.663957"
                                 z3="-0.117114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="3.618711"
                                 y3="0.90834"
                                 z3="1.926734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="4.833004"
                                 y3="0.678198"
                                 z3="1.277387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.712557"
                                 y3="0.381362"
                                 z3="1.008659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.963903"
                                 y3="0.607994"
                                 z3="1.239484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.422935"
                                 y3="-3.165906"
                                 z3="-0.259877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.558317"
                                 y3="-1.848763"
                                 z3="0.075108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.470889"
                                 y3="-1.739601"
                                 z3="-1.307187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.850106"
                                 y3="-1.690875"
                                 z3="2.345743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.192227"
                                 y3="-1.330312"
                                 z3="2.827504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.596861"
                                 y3="-2.933409"
                                 z3="2.196751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.217737"
                                 y3="-1.108214"
                                 z3="2.128514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.495345"
                                 y3="-2.359351"
                                 z3="-1.776149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.151309"
                                 y3="2.531156"
                                 z3="-0.163645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.702114"
                                 y3="2.277907"
                                 z3="-1.853909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="1.092676"
                                 y3="-1.53115"
                                 z3="1.521231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.159353"
                                 y3="-2.764355"
                                 z3="-2.395199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-1.100359"
                                 y3="0.635443"
                                 z3="-1.207484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-2.630231"
                                 y3="4.386753"
                                 z3="0.237545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-0.308398"
                                 y3="5.178843"
                                 z3="0.596518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="2.716758"
                                 y3="-3.243249"
                                 z3="0.81042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="3.080484"
                                 y3="-1.529084"
                                 z3="0.524594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="1.615326"
                                 y3="3.705145"
                                 z3="0.05093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="5.072578"
                                 y3="-2.914527"
                                 z3="0.013692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="4.139804"
                                 y3="-3.868721"
                                 z3="-1.15575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="4.470302"
                                 y3="-2.148952"
                                 z3="-1.465006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="3.731015"
                                 y3="0.869484"
                                 z3="-1.943148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="1.505441"
                                 y3="1.280652"
                                 z3="1.697389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="5.811383"
                                 y3="0.478851"
                                 z3="-0.632122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="3.572813"
                                 y3="0.909892"
                                 z3="3.009912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="5.734934"
                                 y3="0.506128"
                                 z3="1.852931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C25H28O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">348.26569999999975</scalar>
                        </property>
                        <formula convention="iupac:inchi" inline="InChI=1/25C.3O.28H">
                           <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;23;24;25;26;27;28;1;2;3;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:56nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.6207,.6019,-.7351;1.9035,-2.4506,-.928;1.3819,1.2378,-.9928;-3.5185,-1.4024,.6482;-3.721,.124,.6119;-2.0699,-1.7162,.2427;-4.548,-2.0797,-.2739;-3.8001,-1.8643,2.0941;-1.0151,-1.4889,1.1348;-1.7271,-2.1753,-1.0368;-3.4451,2.013,-.824;.3169,-1.725,.7938;-.4038,-2.4078,-1.4009;.6283,-2.1913,-.4851;-2.0286,2.4676,-.5301;-.9454,1.6352,-.822;-1.7928,3.7421,-.0075;.3505,2.0891,-.6057;-.4862,4.1864,.1977;2.9718,-2.5028,.0444;.5988,3.3664,-.1047;4.2376,-2.8842,-.691;2.5136,1.1108,-.1974;3.7172,.8839,-.86;2.4511,1.121,1.1958;4.8758,.664,-.1171;3.6187,.9083,1.9267;4.833,.6782,1.2774;-4.7126,.3814,1.0087;-2.9639,.608,1.2395;-4.4229,-3.1659,-.2599;-5.5583,-1.8488,.0751;-4.4709,-1.7396,-1.3072;-4.8501,-1.6909,2.3457;-3.1922,-1.3303,2.8275;-3.5969,-2.9334,2.1968;-1.2177,-1.1082,2.1285;-2.4953,-2.3594,-1.7761;-4.1513,2.5312,-.1636;-3.7021,2.2779,-1.8539;1.0927,-1.5312,1.5212;-.1594,-2.7644,-2.3952;-1.1004,.6354,-1.2075;-2.6302,4.3868,.2375;-.3084,5.1788,.5965;2.7168,-3.2432,.8104;3.0805,-1.5291,.5246;1.6153,3.7051,.0509;5.0726,-2.9145,.0137;4.1398,-3.8687,-1.1558;4.4703,-2.149,-1.465;3.731,.8695,-1.9431;1.5054,1.2807,1.6974;5.8114,.4789,-.6321;3.5728,.9099,3.0099;5.7349,.5061,1.8529;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2528621 0.1452267 0.1059108</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= 807 804 805 805 807 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= 784 RedAO= T EigKep= 1.07D-06 NBF= 784</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 780 1.00D-06 EigRej= 9.55D-07 NBFU= 780</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= 805 804 804 805 805 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">2.52996220e-01 7.82539652e-01 1.82327508e+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 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002824389 -0.000995898 -0.010729339</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006027483 0.004292623 -0.009418800</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000209148 0.001986462 -0.012357853</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000371315 -0.001435949 -0.000600666</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001754741 -0.006628938 0.008932514</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000005910 -0.000047396 -0.000011722</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004472838 0.000404249 -0.003514733</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001362027 -0.004064514 0.004254241</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000218152 -0.002342992 0.004525681</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003568374 0.001127401 -0.003968135</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000581586 0.011035762 0.004332811</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003771965 -0.002431813 0.004264778</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000546334 0.002399328 -0.004223915</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009097560 -0.000528586 0.003334154</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000577210 0.000107595 -0.000487979</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001466844 -0.001164653 -0.005451827</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003568578 0.001725397 0.003384644</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006524174 0.001483913 0.004735164</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000744324 0.002465726 0.004297359</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008934008 -0.004686469 0.006263952</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004774322 0.001666602 0.002542390</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003190105 0.000155986 -0.001660882</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006417655 -0.002612162 0.002817030</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001789541 0.002439087 -0.003731052</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004095292 -0.002123193 0.002953414</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004033387 0.000849067 -0.002688773</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000750227 -0.002856049 0.003730170</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004276262 -0.002407863 0.001741803</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000931627 0.001112849 -0.000585759</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000731365 0.001102682 -0.001141702</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000881830 -0.002051910 -0.000751327</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001686242 0.000324240 0.001227780</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001028726 0.001916837 0.000028770</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001781593 0.000311315 0.000386084</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001076273 0.000432502 0.000902074</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000602938 -0.001094067 -0.001358358</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000265431 0.000093176 0.000546323</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000557072 0.000554959 0.000292302</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000914080 -0.001332360 0.000295874</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000026598 0.000014052 -0.001487639</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000581175 0.000838022 -0.000651812</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001380111 0.000032261 -0.000619181</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000079201 -0.000732553 0.000709743</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001025506 0.000323819 0.000554781</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000358743 0.000707465 0.001429241</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001784090 -0.000623736 -0.000782079</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001124868 0.001386963 -0.000449088</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000740811 -0.000965488 -0.000976269</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001834126 -0.001226227 0.001332170</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001509574 -0.000725777 -0.001712905</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000762024 0.001999269 0.000324870</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001467516 0.000486221 -0.000407175</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000595241 0.001091867 -0.001054043</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001172522 0.000053525 -0.000768074</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000135988 -0.001041037 0.001060290</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001189189 -0.000801595 0.000390683</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.012357853</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.003067512</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">-1195.56875926179</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1195.56876159092</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002329124</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1195.56876159013</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000792</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1195.56876160969</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000019561</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1195.56876161075</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001061</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1195.56876161086</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000111</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1195.56876161090</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000041</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1195.56876161089</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000007</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1195.56876161104</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000144</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">-1195.56876161</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.190261204525e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.149915354295e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.080951323602e+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=  4246732800 LenX=  4245385498 LenY=  4244725342</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">PT363542S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2023-05-13T04:29:08.000</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 C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="56">-0.131403 -0.081713 0.038394 0.021992 -0.529931 1.174404 -0.404001 -0.420640 -0.255009 -0.593977 -0.376922 0.358512 -0.742359 -0.424736 0.514408 0.112459 -0.273037 -0.592695 -0.389172 -0.065595 0.212721 -0.825349 -0.122077 -0.046675 -0.119652 -0.221694 -0.341304 -0.085585 0.173590 0.172007 0.154163 0.159859 0.153515 0.162375 0.153149 0.161825 0.148486 0.147723 0.160226 0.203985 0.160053 0.149514 0.174739 0.152489 0.164060 0.177656 0.177711 0.175329 0.168774 0.159757 0.166716 0.162644 0.177411 0.168631 0.163720 0.160529</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.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 C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="56">-0.145406 -0.105016 0.027130 0.120406 -0.542986 1.152493 -0.444845 -0.428277 -0.243778 -0.536981 -0.217219 0.299717 -0.635055 -0.581703 0.537955 0.058611 -0.593581 -0.480112 -0.297450 -0.046493 0.222979 -0.829233 -0.098152 -0.059953 -0.120685 -0.198517 -0.372439 -0.124245 0.176512 0.171493 0.156362 0.160887 0.154286 0.161497 0.157536 0.162325 0.151928 0.152504 0.168222 0.209076 0.165857 0.152802 0.182220 0.156671 0.166369 0.179213 0.173779 0.175980 0.170518 0.160978 0.169447 0.165546 0.180674 0.171077 0.166039 0.163034</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.22771137e-01 8.43818933e-01 1.95322507e+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">0.5662 2.1448 4.9646</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.4376</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-142.8578 -164.6543 -164.1004</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-8.2040 0.4279 0.7740</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">14.3464 -7.4502 -6.8962 -8.2040 0.4279 0.7740</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">53.6379 49.9296 3.8040 -25.4495 -2.0424 30.3383 8.7244 -7.6944 12.1103 -8.4707</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8115.8367 -4532.0798 -1152.3204 -220.8207 -75.2861 -160.6670 66.0456 46.8774 23.9477 -2179.4424 -1594.1841 -1018.5430 -35.6860 24.3989 7.0721</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
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                        y3="-2.148952"
                        z3="-1.465006">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a52"
                        x3="3.731015"
                        y3="0.869484"
                        z3="-1.943148">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a53"
                        x3="1.505441"
                        y3="1.280652"
                        z3="1.697389">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a54"
                        x3="5.811383"
                        y3="0.478851"
                        z3="-0.632122">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a55"
                        x3="3.572813"
                        y3="0.909892"
                        z3="3.009912">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a56"
                        x3="5.734934"
                        y3="0.506128"
                        z3="1.852931">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
               </atomArray>
               <bondArray/>
               <formula concise="C25H28O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">348.26569999999975</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1/25C.3O.28H">
                  <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;23;24;25;26;27;28;1;2;3;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:56nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.6207,.6019,-.7351;1.9035,-2.4506,-.928;1.3819,1.2378,-.9928;-3.5185,-1.4024,.6482;-3.721,.124,.6119;-2.0699,-1.7162,.2427;-4.548,-2.0797,-.2739;-3.8001,-1.8643,2.0941;-1.0151,-1.4889,1.1348;-1.7271,-2.1753,-1.0368;-3.4451,2.013,-.824;.3169,-1.725,.7938;-.4038,-2.4078,-1.4009;.6283,-2.1913,-.4851;-2.0286,2.4676,-.5301;-.9454,1.6352,-.822;-1.7928,3.7421,-.0075;.3505,2.0891,-.6057;-.4862,4.1864,.1977;2.9718,-2.5028,.0444;.5988,3.3664,-.1047;4.2376,-2.8842,-.691;2.5136,1.1108,-.1974;3.7172,.8839,-.86;2.4511,1.121,1.1958;4.8758,.664,-.1171;3.6187,.9083,1.9267;4.833,.6782,1.2774;-4.7126,.3814,1.0087;-2.9639,.608,1.2395;-4.4229,-3.1659,-.2599;-5.5583,-1.8488,.0751;-4.4709,-1.7396,-1.3072;-4.8501,-1.6909,2.3457;-3.1922,-1.3303,2.8275;-3.5969,-2.9334,2.1968;-1.2177,-1.1082,2.1285;-2.4953,-2.3594,-1.7761;-4.1513,2.5312,-.1636;-3.7021,2.2779,-1.8539;1.0927,-1.5312,1.5212;-.1594,-2.7644,-2.3952;-1.1004,.6354,-1.2075;-2.6302,4.3868,.2375;-.3084,5.1788,.5965;2.7168,-3.2432,.8104;3.0805,-1.5291,.5246;1.6153,3.7051,.0509;5.0726,-2.9145,.0137;4.1398,-3.8687,-1.1558;4.4703,-2.149,-1.465;3.731,.8695,-1.9431;1.5054,1.2807,1.6974;5.8114,.4789,-.6321;3.5728,.9099,3.0099;5.7349,.5061,1.8529;</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 Etofenprox/ CONF18 water</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 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="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 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /usr/local/gaussian/gaussian16/g16/l101.exe)</scalar>
                     <scalar dataType="xsd:string" dictRef="x:l101">Structure from the checkpoint file:  "/home/valentin/Almacen/Insecticides/G3/Etofenprox/gaussian/water/CONF18/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="58">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 R56 R57 R58</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="58">1 1 2 2 3 3 4 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 15 15 16 16 17 17 18 19 19 20 20 20 21 22 22 22 23 23 24 24 25 25 26 26 27 27 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">5 11 14 20 18 23 5 6 7 8 29 30 9 10 31 32 33 34 35 36 12 37 13 38 15 39 40 14 41 14 42 16 17 18 43 19 44 21 21 45 22 46 47 48 49 50 51 24 25 26 52 27 53 28 54 28 55 56</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="58">1.4328 1.4248 1.3746 1.4456 1.3922 1.3891 1.5402 1.5368 1.5391 1.5438 1.0985 1.096 1.4 1.4019 1.0935 1.0936 1.0905 1.0935 1.092 1.0931 1.3951 1.0833 1.392 1.0821 1.5164 1.097 1.0941 1.3964 1.0809 1.3967 1.0842 1.3969 1.3975 1.3901 1.0827 1.3953 1.0848 1.3943 1.3932 1.0842 1.5127 1.0955 1.0911 1.0827 1.0931 1.0931 1.0926 1.3925 1.3947 1.3937 1.0833 1.3938 1.0823 1.3952 1.0839 1.3961 1.0842 1.0837</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="99">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="99">5 14 18 5 5 5 6 6 7 1 1 1 4 4 29 4 4 9 4 4 4 31 31 32 4 4 4 34 34 35 6 6 12 6 6 13 1 1 1 15 15 39 9 9 14 10 10 14 2 2 12 11 11 16 15 15 18 15 15 19 3 3 16 17 17 21 2 2 2 22 22 46 18 18 19 20 20 20 49 49 50 3 3 24 23 23 26 23 23 27 24 24 28 25 25 28 26 26 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="99">1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="99">11 20 23 6 7 8 7 8 8 4 29 30 29 30 30 9 10 10 31 32 33 32 33 33 34 35 36 35 36 36 12 37 37 13 38 38 15 39 40 39 40 40 14 41 41 14 42 42 12 13 13 16 17 17 18 43 43 19 44 44 16 21 21 21 45 45 22 46 47 46 47 47 19 48 48 49 50 51 50 51 51 24 25 25 26 52 52 27 53 53 28 54 54 28 55 55 27 56 56</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="99">113.4303 118.4006 120.0144 108.6683 109.5175 107.1333 112.4917 110.9777 107.9077 110.0875 108.9411 110.0391 110.0166 109.4709 108.2582 120.5897 122.5629 116.7781 110.6684 109.4993 112.5322 108.1342 108.2929 107.5706 110.0732 112.4052 110.2838 107.603 108.1824 108.1583 122.4189 120.0471 117.5321 121.727 120.3802 117.8928 113.5759 110.5431 105.6422 110.0655 109.2263 107.5209 119.555 119.367 121.0731 120.336 120.6041 119.0589 124.4027 116.4206 119.1747 120.341 120.229 119.3933 119.7235 120.912 119.3624 120.2224 119.7475 120.0301 116.5985 121.8812 121.4001 120.6596 119.9424 119.398 107.4854 108.827 109.7183 111.3694 110.83 108.5803 118.5888 120.3588 121.0508 109.4376 111.0344 110.6706 108.5059 108.2192 108.9015 116.5258 122.3337 121.0147 119.3788 119.2687 121.3479 119.0238 120.2107 120.7616 120.3727 119.421 120.2061 120.6548 119.224 120.116 119.5528 120.2441 120.2022</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="99">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="135">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="135">11 11 11 5 5 5 20 20 14 14 14 23 23 18 18 6 6 6 7 7 7 8 8 8 5 5 7 7 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 4 4 10 10 4 4 9 9 6 6 37 37 6 6 38 38 1 1 39 39 40 40 9 9 41 41 10 10 42 42 11 11 17 17 11 11 16 16 15 15 43 43 15 15 44 44 3 3 16 16 17 17 45 45 2 2 2 46 46 46 47 47 47 3 3 25 25 3 3 24 24 23 23 52 52 23 23 53 53 24 24 54 54 25 25 55 55</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="135">1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="135">5 5 5 11 11 11 14 14 20 20 20 18 18 23 23 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 15 15 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="135">4 29 30 15 39 40 12 13 22 46 47 16 21 24 25 1 29 30 1 29 30 1 29 30 9 10 9 10 9 10 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 12 37 12 37 13 38 13 38 14 41 14 41 14 42 14 42 16 17 16 17 16 17 2 13 2 13 2 12 2 12 18 43 18 43 19 44 19 44 3 21 3 21 21 45 21 45 19 48 19 48 18 48 18 48 49 50 51 49 50 51 49 50 51 26 52 26 52 27 53 27 53 28 54 28 54 28 55 28 55 27 56 27 56 26 56 26 56</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="135">-164.4629 74.8181 -43.7207 77.9307 -46.3533 -162.3801 12.7322 -167.7916 176.5896 55.8569 -62.8164 -140.1977 43.7378 -146.8751 37.1684 66.4203 -173.5092 -54.6627 -56.8213 63.2492 -177.9043 -173.6068 -53.5363 65.3102 75.0984 -101.7755 -163.4638 19.6623 -42.4548 140.6713 -179.8181 -60.709 58.87 59.2295 178.3387 -62.0823 -63.5222 55.587 175.166 65.0189 -54.9098 -175.6902 -176.4961 63.5752 -57.2052 -52.8224 -172.7511 66.4684 -178.1808 1.2931 -1.1318 178.3421 177.6175 -2.325 0.6317 -179.3108 0.7217 179.9238 -178.7647 0.4374 0.2686 179.9077 -179.7875 -0.1484 30.2024 -152.0153 154.7444 -27.4734 -87.427 90.3552 179.687 0.2243 0.4989 -178.9639 179.789 -0.706 0.1444 179.6494 176.9972 -3.5314 -0.8035 178.6679 -176.66 3.2642 1.1432 -178.9326 -176.2973 -0.2124 4.2231 -179.692 -0.4722 179.5446 179.6038 -0.3793 176.7568 -3.6978 0.8798 -179.5747 -0.5337 179.9241 179.4495 -0.0927 178.9344 -61.3087 59.7579 -61.9494 57.8076 178.8741 59.0448 178.8017 -60.1317 -176.0157 3.2092 -0.0021 179.2229 176.1943 -3.0988 0.4159 -178.8772 -0.3602 179.479 -179.5685 0.2707 -0.4743 -179.648 178.8148 -0.3589 0.302 179.9496 -179.5359 0.1118 0.1203 -179.5275 179.2866 -0.3612</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="135">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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">0.00175 0.00252 0.00259 0.00305 0.00414 0.00467 0.00509 0.00663 0.01298 0.01428 0.01642 0.01710 0.01732 0.01740 0.01757 0.01769 0.01827 0.01940 0.02044 0.02113 0.02157 0.02177 0.02224 0.02308 0.02333 0.02387 0.02476 0.02562 0.02589 0.02726 0.02836 0.02911 0.02941 0.03009 0.03089 0.03424 0.04093 0.04306 0.04361 0.04423 0.04503 0.04529 0.04569 0.04672 0.04719 0.04873 0.05174 0.05723 0.05893 0.05965 0.06324 0.07137 0.08432 0.09879 0.10027 0.10490 0.10604 0.10829 0.10961 0.11024 0.11114 0.11144 0.11455 0.11693 0.11764 0.11822 0.11971 0.12095 0.12167 0.12267 0.12290 0.12346 0.12388 0.12833 0.13319 0.13416 0.14021 0.14346 0.15066 0.15498 0.16423 0.16948 0.17043 0.17430 0.18009 0.18063 0.18434 0.18701 0.18793 0.19167 0.19211 0.19306 0.19414 0.20656 0.21351 0.21846 0.23188 0.23798 0.23868 0.24671 0.25743 0.27086 0.27509 0.27943 0.28847 0.29119 0.29514 0.29915 0.30767 0.31380 0.31627 0.31838 0.32368 0.32536 0.32683 0.32797 0.32928 0.33126 0.33266 0.33284 0.33410 0.33433 0.33614 0.33850 0.34239 0.34301 0.34423 0.34756 0.35069 0.35419 0.35558 0.35623 0.35698 0.35765 0.35843 0.35901 0.36003 0.36059 0.36145 0.36363 0.36440 0.36557 0.38210 0.38699 0.39681 0.40278 0.40874 0.41525 0.43000 0.45188 0.45762 0.46062 0.46229 0.46379 0.46431 0.47317 0.48888 0.50724 0.51269 0.52589 0.63075 4.08632</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="8">Angle between quadratic step and forces= 84.64 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">0.00111394 0.00000094</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000025 0.00000000</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="292">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 R56 R57 R58 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="292">2.70755 2.69240 2.59754 2.73175 2.63092 2.62502 2.91055 2.90406 2.90844 2.91736 2.07594 2.07115 2.64561 2.64913 2.06645 2.06662 2.06072 2.06647 2.06367 2.06568 2.63642 2.04705 2.63054 2.04478 2.86567 2.07296 2.06746 2.63883 2.04270 2.63943 2.04892 2.63972 2.64093 2.62688 2.04595 2.63669 2.04999 2.63487 2.63285 2.04888 2.85862 2.07014 2.06194 2.04605 2.06559 2.06567 2.06474 2.63153 2.63555 2.63379 2.04723 2.63393 2.04520 2.63660 2.04826 2.63827 2.04875 2.04784 1.97973 2.06648 2.09465 1.89662 1.91144 1.86983 1.96335 1.93693 1.88334 1.92139 1.90138 1.92054 1.92015 1.91063 1.88946 2.10469 2.13913 2.03816 1.93153 1.91112 1.96406 1.88730 1.89007 1.87746 1.92114 1.96184 1.92482 1.87803 1.88814 1.88772 2.13661 2.09522 2.05132 2.12454 2.10103 2.05762 1.98227 1.92934 1.84380 1.92101 1.90636 1.87659 2.08663 2.08335 2.11312 2.10026 2.10494 2.07797 2.17124 2.03192 2.07999 2.10035 2.09839 2.08381 2.08957 2.11031 2.08327 2.09828 2.08999 2.09492 2.03503 2.12723 2.11883 2.10591 2.09339 2.08389 1.87597 1.89939 1.91494 1.94376 1.93435 1.89508 2.06977 2.10066 2.11273 1.91005 1.93792 1.93157 1.89379 1.88878 1.90069 2.03376 2.13513 2.11210 2.08355 2.08163 2.11792 2.07736 2.09807 2.10769 2.10090 2.08429 2.09799 2.10582 2.08085 2.09642 2.08659 2.09866 2.09792 -2.87042 1.30582 -0.76307 1.36015 -0.80902 -2.83407 0.22222 -2.92852 3.08207 0.97489 -1.09635 -2.44691 0.76337 -2.56345 0.64871 1.15925 -3.02831 -0.95404 -0.99172 1.10391 -3.10502 -3.03001 -0.93438 1.13988 1.31071 -1.77632 -2.85298 0.34317 -0.74098 2.45518 -3.13842 -1.05957 1.02748 1.03375 3.11260 -1.08354 -1.10867 0.97018 3.05722 1.13479 -0.95836 -3.06637 -3.08044 1.10960 -0.99842 -0.92193 -3.01508 1.16009 -3.10984 0.02257 -0.01975 3.11266 3.10001 -0.04058 0.01103 -3.12956 0.01260 3.14026 -3.12003 0.00763 0.00469 3.13998 -3.13788 -0.00259 0.52713 -2.65317 2.70080 -0.47950 -1.52589 1.57700 3.13613 0.00391 0.00871 -3.12351 3.13791 -0.01232 0.00252 3.13547 3.08918 -0.06164 -0.01402 3.11834 -3.08330 0.05697 0.01995 -3.12296 -3.07697 -0.00371 0.07371 -3.13622 -0.00824 3.13364 3.13468 -0.00662 3.08499 -0.06454 0.01536 -3.13417 -0.00931 3.14027 3.13199 -0.00162 3.12299 -1.07004 1.04297 -1.08122 1.00893 3.12194 1.03053 3.12068 -1.04950 -3.07205 0.05601 -0.00004 3.12803 3.07517 -0.05408 0.00726 -3.12200 -0.00629 3.13250 -3.13406 0.00472 -0.00828 -3.13545 3.12091 -0.00626 0.00527 3.14071 -3.13349 0.00195 0.00210 -3.13335 3.12914 -0.00630</array>
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                        <array dataType="xsd:double" dictRef="cc:newval" size="292">2.70755 2.69235 2.59750 2.73177 2.63093 2.62498 2.91052 2.90407 2.90842 2.91738 2.07594 2.07115 2.64560 2.64912 2.06645 2.06662 2.06072 2.06648 2.06367 2.06568 2.63642 2.04706 2.63054 2.04479 2.86566 2.07296 2.06747 2.63884 2.04270 2.63945 2.04892 2.63973 2.64092 2.62685 2.04595 2.63671 2.05000 2.63488 2.63283 2.04887 2.85860 2.07015 2.06190 2.04606 2.06559 2.06567 2.06473 2.63156 2.63555 2.63375 2.04723 2.63395 2.04520 2.63661 2.04826 2.63825 2.04875 2.04783 1.97971 2.06646 2.09468 1.89669 1.91145 1.86984 1.96337 1.93683 1.88334 1.92137 1.90137 1.92057 1.92014 1.91067 1.88944 2.10466 2.13916 2.03817 1.93154 1.91112 1.96405 1.88728 1.89006 1.87747 1.92115 1.96182 1.92480 1.87804 1.88815 1.88773 2.13662 2.09522 2.05132 2.12453 2.10104 2.05762 1.98226 1.92938 1.84384 1.92103 1.90630 1.87656 2.08663 2.08332 2.11315 2.10027 2.10493 2.07796 2.17127 2.03191 2.07998 2.10037 2.09836 2.08381 2.08955 2.11031 2.08329 2.09828 2.08999 2.09492 2.03509 2.12715 2.11884 2.10589 2.09339 2.08391 1.87600 1.89937 1.91494 1.94377 1.93435 1.89507 2.06977 2.10062 2.11276 1.91002 1.93797 1.93153 1.89382 1.88873 1.90072 2.03367 2.13525 2.11208 2.08357 2.08162 2.11791 2.07735 2.09813 2.10764 2.10091 2.08428 2.09800 2.10585 2.08082 2.09643 2.08657 2.09866 2.09794 -2.87057 1.30570 -0.76317 1.36081 -0.80841 -2.83346 0.22104 -2.92952 3.08307 0.97587 -1.09534 -2.44610 0.76425 -2.56449 0.64752 1.15957 -3.02803 -0.95377 -0.99147 1.10411 -3.10481 -3.02976 -0.93418 1.14008 1.31024 -1.77695 -2.85339 0.34260 -0.74145 2.45454 -3.13823 -1.05940 1.02766 1.03383 3.11267 -1.08346 -1.10847 0.97037 3.05742 1.13479 -0.95837 -3.06638 -3.08040 1.10962 -0.99838 -0.92194 -3.01510 1.16008 -3.11011 0.02237 -0.01987 3.11261 3.10027 -0.04036 0.01114 -3.12949 0.01260 3.14038 -3.12010 0.00768 0.00470 3.13992 -3.13783 -0.00261 0.52638 -2.65397 2.70011 -0.48024 -1.52664 1.57620 3.13644 0.00404 0.00890 -3.12349 3.13761 -0.01246 0.00229 3.13541 3.08908 -0.06168 -0.01408 3.11834 -3.08320 0.05703 0.02000 -3.12295 -3.07688 -0.00369 0.07374 -3.13625 -0.00824 3.13362 3.13471 -0.00661 3.08495 -0.06459 0.01538 -3.13415 -0.00935 3.14024 3.13197 -0.00162 3.12232 -1.07066 1.04240 -1.08190 1.00831 3.12136 1.02984 3.12005 -1.05008 -3.07221 0.05582 -0.00003 3.12799 3.07534 -0.05391 0.00727 -3.12198 -0.00630 3.13240 -3.13404 0.00466 -0.00829 -3.13544 3.12089 -0.00627 0.00529 3.14068 -3.13339 0.00200 0.00210 -3.13330 3.12912 -0.00627</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">0.000136 0.000017 0.004986 0.001114</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">-6.210287e-08</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">812</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">784</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <scalar dataType="xsd:integer" dictRef="cc:basiscount">784</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:primbasis">1232</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">812</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:alphae">101</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:betae">101</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2683.1900821615</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">-0.0698291645</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">Water</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</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">C25H28O3</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">0.2528621 0.1452267 0.1059108</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= 784 RedAO= T EigKep= 1.07D-06 NBF= 784</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 780 1.00D-06 EigRej= 9.55D-07 NBFU= 780</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= 807 807 807 807 807 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">-1195.56876161087</scalar>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1195.56876161</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.190261204582e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.149915354857e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.080951324108e+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=  4246732800 LenX=  4245385498 LenY=  4244725342</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= 78.3553, EpsInf= 1.7778)</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">17319 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= 4246732800 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= 770000000 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= 6.86D-14 1.00D-09 XBig12= 4.05D+02 7.13D+00.</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= 6.86D-14 1.00D-09 XBig12= 5.64D+01 8.91D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">168 vectors produced by pass 2 Test12= 6.86D-14 1.00D-09 XBig12= 3.84D-01 4.77D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">168 vectors produced by pass 3 Test12= 6.86D-14 1.00D-09 XBig12= 1.07D-03 2.53D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">168 vectors produced by pass 4 Test12= 6.86D-14 1.00D-09 XBig12= 1.89D-06 9.18D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">146 vectors produced by pass 5 Test12= 6.86D-14 1.00D-09 XBig12= 2.87D-09 3.53D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">44 vectors produced by pass 6 Test12= 6.86D-14 1.00D-09 XBig12= 3.94D-12 1.28D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 7 Test12= 6.86D-14 1.00D-09 XBig12= 5.04D-15 4.14D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 6.39D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 1033 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 446.60 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">548.914 -31.878 375.910 3.551 32.245 414.986</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">548.364 -28.828 382.709 3.677 42.116 444.916</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">PT270397.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2023-05-13T07:37:11.000</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="101">-19.16867 -19.15070 -19.12962 -10.24109 -10.24042 -10.23145 -10.21895 -10.21546 -10.20896 -10.18665 -10.18659 -10.17938 -10.17926 -10.17863 -10.17712 -10.17619 -10.17579 -10.17353 -10.17293 -10.17264 -10.17224 -10.17033 -10.17022 -10.16899 -10.16808 -10.15539 -10.15201 -10.14929 -1.08341 -1.05997 -1.03790 -0.87025 -0.86067 -0.85635 -0.81505 -0.77642 -0.76914 -0.76516 -0.75493 -0.74775 -0.73129 -0.71885 -0.70209 -0.68313 -0.65178 -0.63939 -0.63760 -0.61660 -0.60851 -0.60282 -0.58828 -0.57842 -0.55088 -0.54362 -0.53356 -0.51285 -0.49954 -0.49058 -0.48925 -0.48121 -0.47875 -0.47399 -0.47015 -0.46121 -0.45087 -0.44635 -0.44416 -0.43398 -0.42870 -0.42210 -0.42052 -0.41542 -0.40850 -0.40332 -0.40167 -0.39896 -0.39438 -0.38171 -0.37987 -0.37383 -0.37200 -0.37117 -0.36553 -0.36332 -0.35942 -0.35615 -0.34773 -0.33822 -0.33728 -0.33313 -0.32803 -0.32413 -0.31146 -0.30833 -0.27029 -0.26563 -0.26006 -0.25774 -0.25335 -0.22951 -0.22197</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="679">-0.02733 -0.02141 -0.01809 -0.01044 -0.00432 -0.00012 0.00485 0.01259 0.01668 0.01884 0.02622 0.02792 0.03043 0.03354 0.03877 0.04296 0.04505 0.04953 0.05129 0.05204 0.05486 0.06113 0.06582 0.06652 0.07024 0.07261 0.07604 0.07979 0.08089 0.08616 0.08926 0.09158 0.09490 0.09714 0.09810 0.10263 0.10416 0.10765 0.11122 0.11233 0.11640 0.12140 0.12391 0.12570 0.12687 0.13077 0.13305 0.13408 0.13534 0.13604 0.14088 0.14493 0.14702 0.14795 0.15198 0.15374 0.15606 0.15752 0.16299 0.16411 0.16769 0.16944 0.17241 0.17518 0.17758 0.18047 0.18158 0.18411 0.18747 0.18867 0.19058 0.19392 0.19619 0.19715 0.19803 0.19982 0.20280 0.20411 0.20488 0.20751 0.20902 0.21156 0.21263 0.21752 0.21804 0.21911 0.22122 0.22242 0.22569 0.22753 0.23021 0.23244 0.23273 0.23522 0.23948 0.24021 0.24192 0.24394 0.24418 0.24971 0.25005 0.25147 0.25467 0.25706 0.25774 0.25941 0.26090 0.26331 0.26487 0.26645 0.26986 0.27091 0.27277 0.27725 0.28013 0.28327 0.28464 0.28776 0.29023 0.29059 0.29272 0.29726 0.29960 0.29974 0.30498 0.30638 0.30926 0.31143 0.31304 0.31430 0.31840 0.31985 0.32182 0.32793 0.32821 0.33238 0.33276 0.34074 0.34194 0.34814 0.34892 0.35196 0.35472 0.35725 0.36069 0.36526 0.36907 0.37170 0.37631 0.38056 0.38698 0.38849 0.39328 0.39474 0.39706 0.40141 0.41168 0.41552 0.41808 0.42422 0.42842 0.43549 0.44795 0.45114 0.45433 0.46649 0.47143 0.47908 0.48151 0.49087 0.49751 0.50128 0.50646 0.51416 0.51990 0.52301 0.52759 0.53282 0.54139 0.54617 0.55119 0.55376 0.55600 0.55813 0.56394 0.56831 0.57263 0.57862 0.58070 0.58298 0.58756 0.59358 0.59569 0.59845 0.60423 0.61004 0.61473 0.61691 0.61976 0.62528 0.63187 0.63293 0.63593 0.64115 0.64456 0.64836 0.65008 0.65640 0.66122 0.66297 0.66623 0.67187 0.67629 0.68023 0.68742 0.68968 0.69048 0.69280 0.69661 0.69897 0.70235 0.70561 0.70664 0.71203 0.71305 0.71577 0.71910 0.72519 0.72846 0.72878 0.73239 0.73793 0.73930 0.74335 0.74676 0.75083 0.75673 0.75984 0.76145 0.76362 0.76586 0.76817 0.77043 0.77558 0.77781 0.78630 0.78908 0.79690 0.79835 0.80200 0.80556 0.81184 0.81392 0.81825 0.82003 0.82945 0.83595 0.84259 0.84716 0.85508 0.85871 0.86209 0.86629 0.87336 0.87781 0.88250 0.88788 0.90575 0.91286 0.91670 0.92415 0.92571 0.92982 0.94057 0.94536 0.95647 0.95890 0.96816 0.97054 0.97702 0.98238 0.98503 0.99159 0.99730 1.00170 1.00979 1.01729 1.02723 1.03125 1.03553 1.04959 1.05086 1.05689 1.06297 1.06861 1.07440 1.07997 1.08717 1.09046 1.09848 1.10781 1.11430 1.11728 1.12526 1.12717 1.13615 1.13836 1.14241 1.14760 1.15453 1.15946 1.16784 1.17896 1.18167 1.20220 1.20620 1.21342 1.23329 1.23822 1.25027 1.26375 1.27824 1.29103 1.29968 1.30307 1.31070 1.32316 1.33909 1.34014 1.35482 1.36095 1.38125 1.38851 1.39398 1.42676 1.43089 1.44151 1.44828 1.46343 1.47038 1.48169 1.48594 1.49503 1.49852 1.50482 1.51433 1.51968 1.52527 1.52960 1.53269 1.53552 1.54166 1.54440 1.54949 1.55315 1.55868 1.56232 1.57078 1.57555 1.57756 1.58360 1.58552 1.58932 1.59526 1.59603 1.60133 1.60571 1.61006 1.61240 1.62481 1.62971 1.63800 1.64282 1.64908 1.65171 1.65959 1.66475 1.66775 1.67247 1.67926 1.68387 1.68710 1.69912 1.70317 1.70662 1.70793 1.71112 1.72137 1.72382 1.73149 1.74140 1.74507 1.75183 1.75634 1.76190 1.77034 1.77209 1.77470 1.78183 1.78505 1.79539 1.80681 1.80966 1.81415 1.81996 1.82266 1.82890 1.83092 1.84045 1.84533 1.85317 1.85562 1.87079 1.88031 1.88446 1.89491 1.89640 1.91588 1.91677 1.92531 1.92966 1.93468 1.94104 1.94817 1.95221 1.95716 1.95932 1.96904 1.97165 1.97865 1.98642 1.99474 1.99919 2.00545 2.01024 2.01615 2.02363 2.03406 2.03571 2.04066 2.05007 2.06395 2.06626 2.07238 2.07821 2.08346 2.09055 2.10202 2.10425 2.10757 2.11409 2.11934 2.13294 2.14648 2.14800 2.15609 2.17375 2.17944 2.19134 2.19785 2.20969 2.22098 2.22663 2.23247 2.24479 2.25790 2.26817 2.28317 2.29205 2.29925 2.30657 2.33546 2.34274 2.35071 2.35511 2.36702 2.37072 2.37661 2.41242 2.41579 2.42697 2.43183 2.43810 2.44884 2.45750 2.46445 2.48130 2.49559 2.49988 2.51104 2.51617 2.51943 2.52750 2.52992 2.53487 2.54538 2.55234 2.56304 2.56509 2.57491 2.57990 2.60530 2.61075 2.62764 2.63324 2.63743 2.64253 2.65857 2.66197 2.66289 2.67285 2.67935 2.69387 2.70369 2.70908 2.71426 2.71688 2.72661 2.73518 2.74259 2.74916 2.75205 2.75752 2.75843 2.76523 2.77438 2.78036 2.78750 2.79040 2.79768 2.79869 2.80592 2.81363 2.81454 2.82055 2.83019 2.83381 2.83976 2.84350 2.85443 2.86661 2.87149 2.87760 2.88485 2.89070 2.89500 2.90236 2.90810 2.91353 2.92159 2.92682 2.93757 2.94726 2.95725 2.96272 2.96782 2.98384 2.99095 3.00020 3.00493 3.02422 3.03595 3.03777 3.06245 3.08141 3.08670 3.09141 3.10141 3.10678 3.11474 3.12652 3.13177 3.14682 3.15602 3.16602 3.18437 3.20162 3.21459 3.22607 3.23882 3.24673 3.25567 3.27436 3.28293 3.29358 3.31665 3.32685 3.34594 3.35993 3.36932 3.39653 3.40189 3.42748 3.43905 3.46296 3.48310 3.53694 3.54498 3.56154 3.57007 3.59468 3.63345 3.64971 3.65287 3.69595 3.69851 3.73011 3.73795 3.80157 3.81698 3.82334 3.83065 3.83340 3.83541 3.83992 3.84754 3.85304 3.88208 4.00160 4.02104 4.03317 4.03980 4.07567 4.08344 4.09087 4.13177 4.14728 4.16935 4.17913 4.18551 4.19609 4.20240 4.22283 4.25762 4.28069 4.29478 4.31657 4.36235 4.45434 4.84738 4.86009 4.86727 5.12220 5.19588 5.21414 5.41967 5.44559 5.47903 5.70439 5.80932 5.88538 23.63369 23.66700 23.67786 23.83062 23.88939 23.89430 23.90640 23.95749 23.96575 23.98127 23.98402 23.99179 23.99414 23.99825 23.99895 24.00290 24.07633 24.07907 24.08190 24.09987 24.10808 24.12008 24.19372 24.19573 24.20133 49.98022 49.98251 50.00303</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 C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="56">-0.145406 -0.105016 0.027130 0.120406 -0.542986 1.152493 -0.444845 -0.428277 -0.243778 -0.536981 -0.217219 0.299717 -0.635055 -0.581703 0.537955 0.058611 -0.593581 -0.480112 -0.297450 -0.046493 0.222979 -0.829233 -0.098152 -0.059953 -0.120685 -0.198517 -0.372439 -0.124245 0.176512 0.171493 0.156362 0.160887 0.154286 0.161497 0.157536 0.162325 0.151928 0.152504 0.168222 0.209076 0.165857 0.152802 0.182220 0.156671 0.166369 0.179213 0.173779 0.175980 0.170518 0.160978 0.169447 0.165546 0.180674 0.171077 0.166039 0.163034</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="28">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">O O O C C C C C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="28">-0.145406 -0.105016 0.027130 0.120406 -0.194980 1.152493 0.026690 0.053080 -0.091850 -0.384477 0.160079 0.465574 -0.482253 -0.581703 0.537955 0.240831 -0.436910 -0.480112 -0.131081 0.306499 0.398959 -0.328289 -0.098152 0.105593 0.059989 -0.027440 -0.206400 0.038789</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.22771120e-01 8.43818878e-01 1.95322506e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">5.48914303e+02 -3.18783026e+01 3.75910479e+02 3.55111165e+00 3.22446893e+01 4.14986218e+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">-5.4064 -3.7617 -0.0010 0.0003 0.0006 4.9731 19.0140 31.2207 38.9209</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>
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                        x3="5.811383"
                        y3="0.478851"
                        z3="-0.632122">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a55"
                        x3="3.572813"
                        y3="0.909892"
                        z3="3.009912">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a56"
                        x3="5.734934"
                        y3="0.506128"
                        z3="1.852931">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
               </atomArray>
               <bondArray/>
               <formula concise="C25H28O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">348.26569999999975</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1/25C.3O.28H">
                  <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;23;24;25;26;27;28;1;2;3;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:56nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.6207,.6019,-.7351;1.9035,-2.4506,-.928;1.3819,1.2378,-.9928;-3.5185,-1.4024,.6482;-3.721,.124,.6119;-2.0699,-1.7162,.2427;-4.548,-2.0797,-.2739;-3.8001,-1.8643,2.0941;-1.0151,-1.4889,1.1348;-1.7271,-2.1753,-1.0368;-3.4451,2.013,-.824;.3169,-1.725,.7938;-.4038,-2.4078,-1.4009;.6283,-2.1913,-.4851;-2.0286,2.4676,-.5301;-.9454,1.6352,-.822;-1.7928,3.7421,-.0075;.3505,2.0891,-.6057;-.4862,4.1864,.1977;2.9718,-2.5028,.0444;.5988,3.3664,-.1047;4.2376,-2.8842,-.691;2.5136,1.1108,-.1974;3.7172,.8839,-.86;2.4511,1.121,1.1958;4.8758,.664,-.1171;3.6187,.9083,1.9267;4.833,.6782,1.2774;-4.7126,.3814,1.0087;-2.9639,.608,1.2395;-4.4229,-3.1659,-.2599;-5.5583,-1.8488,.0751;-4.4709,-1.7396,-1.3072;-4.8501,-1.6909,2.3457;-3.1922,-1.3303,2.8275;-3.5969,-2.9334,2.1968;-1.2177,-1.1082,2.1285;-2.4953,-2.3594,-1.7761;-4.1513,2.5312,-.1636;-3.7021,2.2779,-1.8539;1.0927,-1.5312,1.5212;-.1594,-2.7644,-2.3952;-1.1004,.6354,-1.2075;-2.6302,4.3868,.2375;-.3084,5.1788,.5965;2.7168,-3.2432,.8104;3.0805,-1.5291,.5246;1.6153,3.7051,.0509;5.0726,-2.9145,.0137;4.1398,-3.8687,-1.1558;4.4703,-2.149,-1.465;3.731,.8695,-1.9431;1.5054,1.2807,1.6974;5.8114,.4789,-.6321;3.5728,.9099,3.0099;5.7349,.5061,1.8529;</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=/home/valentin/Almacen/Insecticides/G3/Etofenprox/gaussian/water/CONF18/</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water)</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=1,74=-5,116=-2,124=31/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=6,53=1/2</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 Etofenprox/ CONF18 water</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 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="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 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /usr/local/gaussian/gaussian16/g16/l101.exe)</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">6-311+G(d,p)</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(5D, 7F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <list cmlx:templateRef="symmadaptcart">
                        <array dataType="xsd:integer" dictRef="cc:adapted" size="1">812</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">784</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <scalar dataType="xsd:integer" dictRef="cc:basiscount">784</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:primbasis">1232</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">812</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:alphae">101</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:betae">101</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2683.1900821615</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">-0.0698291645</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">Water</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</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">C25H28O3</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">0.2528621 0.1452267 0.1059108</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= 784 RedAO= T EigKep= 1.07D-06 NBF= 784</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 780 1.00D-06 EigRej= 9.55D-07 NBFU= 780</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= 805 804 804 805 805 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">-1195.56876161086</scalar>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1195.56876161</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.190261204541e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.149915355013e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.080951324304e+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=  4246732800 LenX=  4245385498 LenY=  4244725342</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">PT1996.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2023-05-13T07:38:41.000</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="101">-19.16867 -19.15070 -19.12962 -10.24109 -10.24042 -10.23145 -10.21895 -10.21546 -10.20896 -10.18665 -10.18659 -10.17938 -10.17926 -10.17863 -10.17712 -10.17619 -10.17579 -10.17353 -10.17293 -10.17264 -10.17224 -10.17033 -10.17022 -10.16899 -10.16808 -10.15539 -10.15201 -10.14929 -1.08341 -1.05997 -1.03790 -0.87025 -0.86067 -0.85635 -0.81505 -0.77642 -0.76914 -0.76516 -0.75493 -0.74775 -0.73129 -0.71885 -0.70209 -0.68313 -0.65178 -0.63939 -0.63760 -0.61660 -0.60851 -0.60282 -0.58828 -0.57842 -0.55088 -0.54362 -0.53356 -0.51285 -0.49954 -0.49058 -0.48925 -0.48121 -0.47875 -0.47399 -0.47015 -0.46121 -0.45087 -0.44635 -0.44416 -0.43398 -0.42870 -0.42210 -0.42052 -0.41542 -0.40850 -0.40332 -0.40167 -0.39896 -0.39438 -0.38171 -0.37987 -0.37383 -0.37200 -0.37117 -0.36553 -0.36332 -0.35942 -0.35615 -0.34773 -0.33822 -0.33728 -0.33313 -0.32803 -0.32413 -0.31146 -0.30833 -0.27029 -0.26563 -0.26006 -0.25774 -0.25335 -0.22951 -0.22197</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="679">-0.02733 -0.02141 -0.01809 -0.01044 -0.00432 -0.00012 0.00485 0.01259 0.01668 0.01884 0.02622 0.02792 0.03043 0.03354 0.03877 0.04296 0.04505 0.04953 0.05129 0.05204 0.05486 0.06113 0.06582 0.06652 0.07024 0.07261 0.07604 0.07979 0.08089 0.08616 0.08926 0.09158 0.09490 0.09714 0.09810 0.10263 0.10416 0.10765 0.11122 0.11233 0.11640 0.12140 0.12391 0.12570 0.12687 0.13077 0.13305 0.13408 0.13534 0.13604 0.14088 0.14493 0.14702 0.14795 0.15198 0.15374 0.15606 0.15752 0.16299 0.16411 0.16769 0.16944 0.17241 0.17518 0.17758 0.18047 0.18158 0.18411 0.18747 0.18867 0.19058 0.19392 0.19619 0.19715 0.19803 0.19982 0.20280 0.20411 0.20488 0.20751 0.20902 0.21156 0.21263 0.21752 0.21804 0.21911 0.22122 0.22242 0.22569 0.22753 0.23021 0.23244 0.23273 0.23522 0.23948 0.24021 0.24192 0.24394 0.24418 0.24971 0.25005 0.25147 0.25467 0.25706 0.25774 0.25941 0.26090 0.26331 0.26487 0.26645 0.26986 0.27091 0.27277 0.27725 0.28013 0.28327 0.28464 0.28776 0.29023 0.29059 0.29272 0.29726 0.29960 0.29974 0.30498 0.30638 0.30926 0.31143 0.31304 0.31430 0.31840 0.31985 0.32182 0.32793 0.32821 0.33238 0.33276 0.34074 0.34194 0.34814 0.34892 0.35196 0.35472 0.35725 0.36069 0.36526 0.36907 0.37170 0.37631 0.38056 0.38698 0.38849 0.39328 0.39474 0.39706 0.40141 0.41168 0.41552 0.41808 0.42422 0.42842 0.43549 0.44795 0.45114 0.45433 0.46649 0.47143 0.47908 0.48151 0.49087 0.49751 0.50128 0.50646 0.51416 0.51990 0.52301 0.52759 0.53282 0.54139 0.54617 0.55119 0.55376 0.55600 0.55813 0.56394 0.56831 0.57263 0.57862 0.58070 0.58298 0.58756 0.59358 0.59569 0.59845 0.60423 0.61004 0.61473 0.61691 0.61976 0.62528 0.63187 0.63293 0.63593 0.64115 0.64456 0.64836 0.65008 0.65640 0.66122 0.66297 0.66623 0.67187 0.67629 0.68023 0.68742 0.68968 0.69048 0.69280 0.69661 0.69897 0.70235 0.70561 0.70664 0.71203 0.71305 0.71577 0.71910 0.72519 0.72846 0.72878 0.73239 0.73793 0.73930 0.74335 0.74676 0.75083 0.75673 0.75984 0.76145 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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 C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="56">-0.145406 -0.105016 0.027130 0.120406 -0.542986 1.152493 -0.444845 -0.428277 -0.243778 -0.536981 -0.217219 0.299717 -0.635055 -0.581703 0.537955 0.058611 -0.593581 -0.480112 -0.297450 -0.046493 0.222979 -0.829233 -0.098152 -0.059953 -0.120684 -0.198517 -0.372439 -0.124245 0.176512 0.171493 0.156362 0.160887 0.154286 0.161497 0.157536 0.162325 0.151928 0.152504 0.168222 0.209076 0.165857 0.152802 0.182220 0.156671 0.166369 0.179213 0.173779 0.175980 0.170518 0.160978 0.169447 0.165546 0.180674 0.171077 0.166039 0.163034</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">0.5662 2.1448 4.9646</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.4376</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-142.8578 -164.6543 -164.1004</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-8.2040 0.4279 0.7740</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">14.3464 -7.4502 -6.8962 -8.2040 0.4279 0.7740</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">53.6379 49.9296 3.8040 -25.4495 -2.0424 30.3383 8.7244 -7.6944 12.1103 -8.4707</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8115.8368 -4532.0798 -1152.3204 -220.8207 -75.2861 -160.6670 66.0456 46.8774 23.9477 -2179.4424 -1594.1841 -1018.5430 -35.6860 24.3989 7.0721</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
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               </property>
               <property dictRef="cc:occupiedorbs">
                  <array dataType="xsd:string" delimiter="|" size="101">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ08</scalar>
                           <formula concise="C 25.0 H 28.0 O 3.0" formalCharge="0">
                              <atomArray count="25.0 28.0 3.0" elementType="C H O"/>
                           </formula>
                           <scalar dataType="xsd:string" dictRef="cc:jobname">VALENTIN</scalar>
                           <scalar dataType="xsd:date">2023-05-13T00:00:00.000</scalar>
                           <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                        </list>
                        <scalar dataType="xsd:string" dictRef="cc:title">Wavefunction Etofenprox/ CONF18water</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=-1195.5687616</scalar>
                           <scalar dataType="xsd:string">RMSD=1.771e-09</scalar>
                           <scalar dataType="xsd:string">Dipole=0.288269,-0.5426815,2.0491812</scalar>
                           <scalar dataType="xsd:string">Quadrupole=9.9541207,-5.5462449,-4.4078758,-5.6027042,-4.1089404,0.3046764</scalar>
                           <scalar dataType="xsd:string">PG=C01 [X(C25H28O3)]</scalar>
                        </list>
                     </list>
                  </list>
                  <list id="molRoot0">
                     <module id="moleculeRoot">
                        <list type="molecule">
                           <atom elementType="O" id="a1"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-3.6001052865</scalar>
                           <scalar dataType="xsd:string">1.0211965223</scalar>
                           <scalar dataType="xsd:string">-0.0551631313</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="O" id="a2"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">1.745933107</scalar>
                           <scalar dataType="xsd:string">-1.4720851719</scalar>
                           <scalar dataType="xsd:string">-2.3078470389</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="O" id="a3"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">1.4270221122</scalar>
                           <scalar dataType="xsd:string">1.4947355995</scalar>
                           <scalar dataType="xsd:string">-0.0769289271</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a4"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-3.5943295188</scalar>
                           <scalar dataType="xsd:string">-1.4121106391</scalar>
                           <scalar dataType="xsd:string">-0.1961130763</scalar>
                        </list>
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                           <atom elementType="C" id="a5"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-3.7130445586</scalar>
                           <scalar dataType="xsd:string">-0.1790407065</scalar>
                           <scalar dataType="xsd:string">0.7191204497</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a6"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-2.1691774202</scalar>
                           <scalar dataType="xsd:string">-1.4643289046</scalar>
                           <scalar dataType="xsd:string">-0.768699179</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a7"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-4.6685402879</scalar>
                           <scalar dataType="xsd:string">-1.3413951622</scalar>
                           <scalar dataType="xsd:string">-1.2960369776</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a8"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-3.8864009599</scalar>
                           <scalar dataType="xsd:string">-2.6537832343</scalar>
                           <scalar dataType="xsd:string">0.6735225472</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a9"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-1.0947122817</scalar>
                           <scalar dataType="xsd:string">-1.8723343739</scalar>
                           <scalar dataType="xsd:string">0.0307065835</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a10"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-1.8649154842</scalar>
                           <scalar dataType="xsd:string">-1.0532330644</scalar>
                           <scalar dataType="xsd:string">-2.0739305318</scalar>
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                  </atom>
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                  </atom>
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                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
               </atomArray>
               <bondArray/>
               <formula concise="C25H28O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">348.26569999999975</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1/25C.3O.28H">
                  <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;23;24;25;26;27;28;1;2;3;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:56nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.6207,.6019,-.7351;1.9035,-2.4506,-.928;1.3819,1.2378,-.9928;-3.5185,-1.4024,.6482;-3.721,.124,.6119;-2.0699,-1.7162,.2427;-4.548,-2.0797,-.2739;-3.8001,-1.8643,2.0941;-1.0151,-1.4889,1.1348;-1.7271,-2.1753,-1.0368;-3.4451,2.013,-.824;.3169,-1.725,.7938;-.4038,-2.4078,-1.4009;.6283,-2.1913,-.4851;-2.0286,2.4676,-.5301;-.9454,1.6352,-.822;-1.7928,3.7421,-.0075;.3505,2.0891,-.6057;-.4862,4.1864,.1977;2.9718,-2.5028,.0444;.5988,3.3664,-.1047;4.2376,-2.8842,-.691;2.5136,1.1108,-.1974;3.7172,.8839,-.86;2.4511,1.121,1.1958;4.8758,.664,-.1171;3.6187,.9083,1.9267;4.833,.6782,1.2774;-4.7126,.3814,1.0087;-2.9639,.608,1.2395;-4.4229,-3.1659,-.2599;-5.5583,-1.8488,.0751;-4.4709,-1.7396,-1.3072;-4.8501,-1.6909,2.3457;-3.1922,-1.3303,2.8275;-3.5969,-2.9334,2.1968;-1.2177,-1.1082,2.1285;-2.4953,-2.3594,-1.7761;-4.1513,2.5312,-.1636;-3.7021,2.2779,-1.8539;1.0927,-1.5312,1.5212;-.1594,-2.7644,-2.3952;-1.1004,.6354,-1.2075;-2.6302,4.3868,.2375;-.3084,5.1788,.5965;2.7168,-3.2432,.8104;3.0805,-1.5291,.5246;1.6153,3.7051,.0509;5.0726,-2.9145,.0137;4.1398,-3.8687,-1.1558;4.4703,-2.149,-1.465;3.731,.8695,-1.9431;1.5054,1.2807,1.6974;5.8114,.4789,-.6321;3.5728,.9099,3.0099;5.7349,.5061,1.8529;</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=/home/valentin/Almacen/Insecticides/G3/Etofenprox/gaussian/water/CONF18/</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water)</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=1,74=-5,116=-2,124=31/1,2,3,8</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=6,53=1/2</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 Etofenprox/ CONF18 water</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 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="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 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /usr/local/gaussian/gaussian16/g16/l101.exe)</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">6-311+G(d,p)</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(5D, 7F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <list cmlx:templateRef="symmadaptcart">
                        <array dataType="xsd:integer" dictRef="cc:adapted" size="1">812</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">784</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <scalar dataType="xsd:integer" dictRef="cc:basiscount">784</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:primbasis">1232</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">812</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:alphae">101</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:betae">101</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2683.1900821615</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">-0.0698291645</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">Water</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</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">C25H28O3</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">0.2528621 0.1452267 0.1059108</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= 784 RedAO= T EigKep= 1.07D-06 NBF= 784</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 780 1.00D-06 EigRej= 9.55D-07 NBFU= 780</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= 805 804 804 805 805 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">-1195.56876161085</scalar>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1195.56876161</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.190261204541e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.149915355014e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.080951324304e+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=  4246732800 LenX=  4245385498 LenY=  4244725342</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">4.6940</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">264.13</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0137</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">100</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">102</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.38801</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">101</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">102</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.56202</scalar>
                           </list>
                        </list>
                        <list cmlx:templateRef="l914_tote">
                           <scalar dataType="xsd:double" dictRef="g:tddft_totale">-1195.39626132</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">4.7707</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">259.89</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0248</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">100</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">102</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.53146</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">101</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">102</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.40349</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">101</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">104</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.12818</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">4.8564</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">255.30</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0394</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">99</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">107</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.13532</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">101</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">103</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.33958</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">101</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">104</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.54567</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">101</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">105</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.14504</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l914_excitations1">
                        <list cmlx:templateRef="l914_excit1">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_enumber">4</scalar>
                              <scalar dataType="xsd:string" dictRef="g:tddft_ttype">Singlet-A</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_eenergy">4.8907</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">253.51</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0118</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">101</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">103</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.60226</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">101</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">104</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.28963</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">4.9995</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">247.99</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.1009</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">97</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">102</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.10270</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">100</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">103</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.54668</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">100</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">104</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.32231</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">100</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">105</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.12479</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">101</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">103</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.11217</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">5.0345</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">246.27</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.1154</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">96</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">103</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.13619</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">99</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">103</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.10193</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">100</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">103</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.40602</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">100</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">104</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.44740</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">100</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">105</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.16367</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">101</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">105</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.16985</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">5.1566</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">240.44</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0020</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">100</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">104</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.21424</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">101</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">104</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.21757</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">101</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">105</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.61201</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">5.2892</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">234.41</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0008</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">96</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">103</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.11915</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">97</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">102</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.12607</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">100</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">104</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.32414</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">100</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">105</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.56525</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l914_excitations1">
                        <list cmlx:templateRef="l914_excit1">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_enumber">9</scalar>
                              <scalar dataType="xsd:string" dictRef="g:tddft_ttype">Singlet-A</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_eenergy">5.3622</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">231.22</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0048</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">101</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">106</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.69620</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l914_excitations1">
                        <list cmlx:templateRef="l914_excit1">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_enumber">10</scalar>
                              <scalar dataType="xsd:string" dictRef="g:tddft_ttype">Singlet-A</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_eenergy">5.4907</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">225.81</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0335</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">97</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">102</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.35293</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">98</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">102</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.12758</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">99</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">103</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.12189</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">100</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">104</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.12376</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">100</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">105</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.18365</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">100</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">106</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.26738</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">101</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">105</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.11618</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">101</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">107</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.36625</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">101</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">108</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.12463</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT96181.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2023-05-13T08:45:39.000</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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3.83992 3.84754 3.85304 3.88208 4.00160 4.02104 4.03317 4.03980 4.07567 4.08344 4.09087 4.13177 4.14728 4.16935 4.17913 4.18551 4.19609 4.20240 4.22283 4.25762 4.28069 4.29478 4.31657 4.36235 4.45434 4.84738 4.86009 4.86727 5.12220 5.19588 5.21414 5.41967 5.44559 5.47903 5.70439 5.80932 5.88538 23.63369 23.66700 23.67786 23.83062 23.88939 23.89430 23.90640 23.95749 23.96575 23.98127 23.98402 23.99179 23.99414 23.99825 23.99895 24.00290 24.07633 24.07907 24.08190 24.09987 24.10808 24.12008 24.19372 24.19573 24.20133 49.98022 49.98251 50.00303</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 C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="56">-0.145406 -0.105016 0.027130 0.120406 -0.542986 1.152493 -0.444845 -0.428277 -0.243778 -0.536981 -0.217219 0.299717 -0.635055 -0.581703 0.537955 0.058611 -0.593581 -0.480112 -0.297450 -0.046493 0.222979 -0.829233 -0.098152 -0.059953 -0.120684 -0.198517 -0.372439 -0.124245 0.176512 0.171493 0.156362 0.160887 0.154286 0.161497 0.157536 0.162325 0.151928 0.152504 0.168222 0.209076 0.165857 0.152802 0.182220 0.156671 0.166369 0.179213 0.173779 0.175980 0.170518 0.160978 0.169447 0.165546 0.180674 0.171077 0.166039 0.163034</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">0.5662 2.1448 4.9646</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.4376</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-142.8578 -164.6543 -164.1004</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-8.2040 0.4279 0.7740</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">14.3464 -7.4502 -6.8962 -8.2040 0.4279 0.7740</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">53.6379 49.9296 3.8040 -25.4495 -2.0424 30.3383 8.7244 -7.6944 12.1103 -8.4707</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8115.8368 -4532.0798 -1152.3204 -220.8207 -75.2861 -160.6670 66.0456 46.8774 23.9477 -2179.4424 -1594.1841 -1018.5430 -35.6860 24.3989 7.0721</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
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               </property>
               <property dictRef="cc:occupiedorbs">
                  <array dataType="xsd:string" delimiter="|" size="101">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ08</scalar>
                           <formula concise="C 25.0 H 28.0 O 3.0" formalCharge="0">
                              <atomArray count="25.0 28.0 3.0" elementType="C H O"/>
                           </formula>
                           <scalar dataType="xsd:string" dictRef="cc:jobname">VALENTIN</scalar>
                           <scalar dataType="xsd:date">2023-05-13T00:00:00.000</scalar>
                           <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                        </list>
                        <scalar dataType="xsd:string" dictRef="cc:title">Electronic spectrum Etofenprox/ CONF18 water</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=-1195.5687616</scalar>
                           <scalar dataType="xsd:string">RMSD=2.875e-09</scalar>
                           <scalar dataType="xsd:string">PG=C01 [X(C25H28O3)]</scalar>
                        </list>
                     </list>
                  </list>
                  <list id="molRoot0">
                     <module id="moleculeRoot">
                        <list type="molecule">
                           <atom elementType="O" id="a1"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-3.6001052865</scalar>
                           <scalar dataType="xsd:string">1.0211965223</scalar>
                           <scalar dataType="xsd:string">-0.0551631313</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="O" id="a2"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">1.745933107</scalar>
                           <scalar dataType="xsd:string">-1.4720851719</scalar>
                           <scalar dataType="xsd:string">-2.3078470389</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="O" id="a3"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">1.4270221122</scalar>
                           <scalar dataType="xsd:string">1.4947355995</scalar>
                           <scalar dataType="xsd:string">-0.0769289271</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a4"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-3.5943295188</scalar>
                           <scalar dataType="xsd:string">-1.4121106391</scalar>
                           <scalar dataType="xsd:string">-0.1961130763</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a5"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-3.7130445586</scalar>
                           <scalar dataType="xsd:string">-0.1790407065</scalar>
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               <bondArray/>
               <formula concise="C25H28O3"/>
               <property dictRef="cml:molmass">
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                  <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;23;24;25;26;27;28;1;2;3;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:56nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.6207,.6019,-.7351;1.9035,-2.4506,-.928;1.3819,1.2378,-.9928;-3.5185,-1.4024,.6482;-3.721,.124,.6119;-2.0699,-1.7162,.2427;-4.548,-2.0797,-.2739;-3.8001,-1.8643,2.0941;-1.0151,-1.4889,1.1348;-1.7271,-2.1753,-1.0368;-3.4451,2.013,-.824;.3169,-1.725,.7938;-.4038,-2.4078,-1.4009;.6283,-2.1913,-.4851;-2.0286,2.4676,-.5301;-.9454,1.6352,-.822;-1.7928,3.7421,-.0075;.3505,2.0891,-.6057;-.4862,4.1864,.1977;2.9718,-2.5028,.0444;.5988,3.3664,-.1047;4.2376,-2.8842,-.691;2.5136,1.1108,-.1974;3.7172,.8839,-.86;2.4511,1.121,1.1958;4.8758,.664,-.1171;3.6187,.9083,1.9267;4.833,.6782,1.2774;-4.7126,.3814,1.0087;-2.9639,.608,1.2395;-4.4229,-3.1659,-.2599;-5.5583,-1.8488,.0751;-4.4709,-1.7396,-1.3072;-4.8501,-1.6909,2.3457;-3.1922,-1.3303,2.8275;-3.5969,-2.9334,2.1968;-1.2177,-1.1082,2.1285;-2.4953,-2.3594,-1.7761;-4.1513,2.5312,-.1636;-3.7021,2.2779,-1.8539;1.0927,-1.5312,1.5212;-.1594,-2.7644,-2.3952;-1.1004,.6354,-1.2075;-2.6302,4.3868,.2375;-.3084,5.1788,.5965;2.7168,-3.2432,.8104;3.0805,-1.5291,.5246;1.6153,3.7051,.0509;5.0726,-2.9145,.0137;4.1398,-3.8687,-1.1558;4.4703,-2.149,-1.465;3.731,.8695,-1.9431;1.5054,1.2807,1.6974;5.8114,.4789,-.6321;3.5728,.9099,3.0099;5.7349,.5061,1.8529;</scalar>
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                     <array dataType="xsd:string" dictRef="g:kk" size="1">oldchk=/home/valentin/Almacen/Insecticides/G3/Etofenprox/gaussian/water/CONF18/</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat</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=1,74=-5,116=-2,124=31/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=6,53=1/2</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>
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               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">Single Point Etofenprox/ CONF18 water</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"
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                            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 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                            dictRef="x:x"
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                  <list cmlx:templateRef="rest">
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         <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">1512</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">1344</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <scalar dataType="xsd:integer" dictRef="cc:basiscount">1344</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:primbasis">1932</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">1512</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:alphae">101</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:betae">101</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2683.1900821615</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">-0.0698291645</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">Water</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</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">C25H28O3</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">0.2528621 0.1452267 0.1059108</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= 1344 RedAO= T EigKep= 1.08D-06 NBF= 1344</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 1335 1.00D-06 EigRej= 9.46D-07 NBFU= 1335</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= 1497 1494 1494 1497 1497 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">-1195.57628270999</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1195.64982961294</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.073546902944</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1195.64990501593</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000075402991</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1195.65010952889</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000204512958</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1195.65011985064</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010321759</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1195.65012255068</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002700035</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1195.65012265493</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000104252</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1195.65012267268</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017750</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1195.65012267310</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000415</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1195.65012267308</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000012</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1195.65012267325</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000167</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">-1195.65012267</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.189928914797e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.149927379608e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.081214277581e+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=  4246732800 LenX=  4242110226 LenY=  4239822570</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">PT80500.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2023-05-13T09:41:40.000</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="101">-19.16793 -19.15017 -19.12922 -10.23893 -10.23827 -10.22934 -10.21690 -10.21348 -10.20722 -10.18524 -10.18506 -10.17781 -10.17759 -10.17702 -10.17527 -10.17438 -10.17394 -10.17201 -10.17123 -10.17081 -10.17057 -10.16877 -10.16870 -10.16725 -10.16637 -10.15401 -10.15069 -10.14802 -1.08018 -1.05696 -1.03512 -0.86802 -0.85874 -0.85424 -0.81352 -0.77439 -0.76738 -0.76345 -0.75315 -0.74608 -0.72948 -0.71733 -0.70037 -0.68241 -0.65055 -0.63725 -0.63609 -0.61497 -0.60700 -0.60130 -0.58705 -0.57685 -0.54956 -0.54180 -0.53194 -0.51147 -0.49785 -0.48941 -0.48782 -0.48040 -0.47725 -0.47249 -0.46886 -0.46006 -0.44968 -0.44512 -0.44300 -0.43267 -0.42727 -0.42125 -0.41921 -0.41430 -0.40753 -0.40258 -0.40078 -0.39826 -0.39370 -0.38113 -0.37936 -0.37276 -0.37140 -0.37039 -0.36463 -0.36197 -0.35857 -0.35556 -0.34675 -0.33739 -0.33644 -0.33229 -0.32730 -0.32320 -0.31064 -0.30781 -0.26988 -0.26518 -0.25951 -0.25728 -0.25293 -0.22890 -0.22150</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="1234">-0.02732 -0.02125 -0.01811 -0.01047 -0.00405 -0.00011 0.00377 0.01126 0.01545 0.01755 0.02477 0.02679 0.02919 0.03207 0.03710 0.04138 0.04383 0.04808 0.04980 0.05065 0.05350 0.05957 0.06421 0.06553 0.06869 0.07134 0.07485 0.07855 0.07969 0.08501 0.08815 0.09022 0.09368 0.09599 0.09691 0.10138 0.10291 0.10664 0.11019 0.11222 0.11465 0.12014 0.12211 0.12403 0.12568 0.12879 0.13169 0.13254 0.13410 0.13465 0.13965 0.14281 0.14492 0.14595 0.14983 0.15110 0.15462 0.15508 0.16131 0.16188 0.16473 0.16632 0.16963 0.17267 0.17396 0.17587 0.17749 0.18090 0.18118 0.18512 0.18618 0.18837 0.19212 0.19302 0.19334 0.19552 0.19643 0.19903 0.20109 0.20327 0.20549 0.20703 0.20928 0.21138 0.21236 0.21386 0.21655 0.21749 0.21866 0.22290 0.22405 0.22684 0.22768 0.22994 0.23255 0.23320 0.23674 0.23735 0.23963 0.24134 0.24455 0.24673 0.24736 0.25004 0.25338 0.25509 0.25639 0.25828 0.25903 0.26110 0.26224 0.26444 0.26964 0.27137 0.27233 0.27339 0.27642 0.27938 0.28261 0.28284 0.28570 0.28897 0.28915 0.29415 0.29577 0.29708 0.30001 0.30238 0.30385 0.30640 0.31070 0.31285 0.31692 0.31922 0.31992 0.32393 0.32635 0.33021 0.33325 0.33799 0.33824 0.34088 0.34513 0.34618 0.35267 0.35391 0.35568 0.35763 0.36267 0.36602 0.36725 0.37094 0.37256 0.37705 0.38003 0.38231 0.38615 0.38790 0.39064 0.39734 0.40033 0.40387 0.40551 0.40699 0.41007 0.41141 0.42222 0.42349 0.42670 0.42777 0.43416 0.43643 0.44042 0.44211 0.44344 0.44525 0.45107 0.45322 0.45844 0.46220 0.46470 0.46612 0.46913 0.47277 0.47671 0.47787 0.48081 0.48439 0.48661 0.49311 0.49579 0.49807 0.49983 0.50421 0.50587 0.50825 0.51334 0.51645 0.51707 0.52144 0.52495 0.52937 0.53354 0.53527 0.53689 0.54056 0.54433 0.54721 0.54862 0.54922 0.55372 0.55643 0.56058 0.56273 0.56443 0.56822 0.56915 0.57117 0.57297 0.57617 0.57719 0.58014 0.58301 0.58454 0.58860 0.59006 0.59046 0.59414 0.59751 0.59956 0.60075 0.60244 0.60617 0.60762 0.60941 0.61427 0.61826 0.61934 0.61998 0.62291 0.62584 0.62997 0.63257 0.63530 0.63794 0.63804 0.64095 0.64719 0.64952 0.65009 0.65313 0.66040 0.66088 0.66712 0.67221 0.67463 0.67655 0.67847 0.68365 0.68711 0.68775 0.68984 0.69446 0.69717 0.70224 0.70355 0.70694 0.70932 0.71340 0.71747 0.71908 0.72189 0.72254 0.73049 0.73249 0.73610 0.73974 0.74267 0.74828 0.75239 0.75564 0.75823 0.76110 0.76516 0.76878 0.77199 0.77491 0.77899 0.78069 0.78259 0.78813 0.79047 0.79687 0.79805 0.79914 0.80182 0.80301 0.80899 0.81832 0.82444 0.82535 0.82899 0.83539 0.83800 0.84023 0.84307 0.85037 0.85073 0.85597 0.86115 0.86259 0.86792 0.86912 0.87895 0.88693 0.88881 0.89042 0.89442 0.89829 0.89951 0.90364 0.91051 0.91389 0.91668 0.92162 0.92542 0.92874 0.93343 0.93718 0.93957 0.94371 0.95176 0.95951 0.96107 0.96439 0.96730 0.96998 0.98196 0.98550 0.98680 0.99525 0.99614 0.99997 1.01012 1.01247 1.01946 1.02743 1.03223 1.03312 1.03571 1.03788 1.05012 1.05258 1.05652 1.06179 1.06718 1.06758 1.07531 1.07791 1.08251 1.08662 1.09469 1.09552 1.10122 1.10211 1.10712 1.11295 1.11578 1.12021 1.12694 1.13223 1.13409 1.13648 1.13938 1.14600 1.15212 1.15441 1.15699 1.16157 1.16546 1.17213 1.17567 1.17734 1.18080 1.18385 1.18545 1.18982 1.19552 1.19828 1.20231 1.20658 1.21199 1.21775 1.21972 1.22185 1.22491 1.22876 1.23252 1.23463 1.23842 1.24203 1.24418 1.24862 1.25022 1.25484 1.25593 1.26112 1.26555 1.26984 1.27211 1.27424 1.27567 1.27922 1.28546 1.28738 1.29144 1.29483 1.29623 1.29857 1.30557 1.30767 1.31061 1.31921 1.32062 1.32156 1.32419 1.32777 1.32953 1.33592 1.34015 1.34443 1.34781 1.35009 1.35261 1.35879 1.36078 1.36340 1.36620 1.36859 1.36951 1.37331 1.37572 1.37755 1.38337 1.38454 1.39030 1.39233 1.39542 1.40082 1.40497 1.40647 1.41078 1.41404 1.42040 1.42165 1.42710 1.42936 1.43621 1.43894 1.44407 1.44607 1.44990 1.45374 1.45882 1.46197 1.46386 1.46898 1.47110 1.47498 1.47728 1.48583 1.48776 1.48943 1.49282 1.49371 1.49978 1.50398 1.50522 1.51265 1.51544 1.51867 1.52161 1.52608 1.52751 1.53585 1.53988 1.54478 1.54721 1.55243 1.55712 1.56015 1.56737 1.57062 1.57442 1.57626 1.57994 1.58570 1.58770 1.59342 1.59763 1.59879 1.60401 1.60885 1.61235 1.61978 1.62533 1.62951 1.63228 1.63339 1.64399 1.64824 1.64910 1.65499 1.66266 1.66545 1.67578 1.67756 1.68484 1.69010 1.69938 1.70365 1.70783 1.71360 1.71830 1.72584 1.73092 1.73349 1.74426 1.74988 1.75431 1.76256 1.76698 1.77225 1.77828 1.78364 1.78995 1.79318 1.80451 1.80912 1.81514 1.82012 1.82674 1.84022 1.84403 1.84518 1.85588 1.86330 1.86879 1.87443 1.87819 1.89329 1.89922 1.90338 1.90946 1.91237 1.91978 1.92807 1.93523 1.94512 1.94728 1.96058 1.96294 1.97207 1.97615 1.97778 1.98667 2.00124 2.00669 2.01037 2.01286 2.01956 2.02827 2.03087 2.03318 2.03810 2.04424 2.04929 2.05800 2.06368 2.07404 2.07885 2.08377 2.09195 2.09465 2.09841 2.10841 2.11333 2.11656 2.12585 2.13475 2.13672 2.14379 2.15560 2.16245 2.16483 2.16611 2.16738 2.17747 2.19152 2.19553 2.20158 2.20976 2.22067 2.22302 2.22793 2.23381 2.24283 2.24748 2.26569 2.26905 2.28022 2.28809 2.29632 2.30030 2.31744 2.31961 2.33259 2.34042 2.34402 2.35743 2.37041 2.38078 2.38440 2.39604 2.41234 2.42165 2.42716 2.43520 2.43760 2.45270 2.46037 2.47806 2.47911 2.49134 2.49455 2.50367 2.50701 2.51663 2.51795 2.52909 2.53223 2.54342 2.54915 2.56315 2.56742 2.58282 2.60996 2.61279 2.63190 2.64837 2.65921 2.67250 2.68858 2.69318 2.70140 2.70793 2.71620 2.73710 2.74932 2.75208 2.76838 2.77634 2.79071 2.79528 2.79743 2.80747 2.81120 2.81396 2.82365 2.82643 2.83969 2.84557 2.84846 2.85171 2.85794 2.86330 2.86817 2.87027 2.87278 2.87892 2.88556 2.89193 2.90058 2.90216 2.90928 2.91346 2.91477 2.92176 2.92884 2.93330 2.93715 2.94078 2.94500 2.94858 2.95566 2.96246 2.96901 2.97019 2.97688 2.98267 2.98361 2.99173 2.99448 3.00134 3.00257 3.00815 3.01358 3.01709 3.02475 3.02628 3.03406 3.03977 3.04676 3.05106 3.05337 3.05804 3.06092 3.07961 3.08288 3.08525 3.09260 3.10628 3.10834 3.11666 3.11953 3.12602 3.13326 3.13826 3.14633 3.15007 3.16053 3.16914 3.17252 3.17613 3.18142 3.18672 3.19169 3.19688 3.19947 3.20170 3.20839 3.21942 3.22132 3.22951 3.23590 3.24497 3.25237 3.25389 3.25919 3.26324 3.26415 3.26636 3.26989 3.27463 3.28082 3.28219 3.29544 3.30256 3.30419 3.31031 3.31206 3.31617 3.31822 3.32115 3.32742 3.33183 3.33619 3.34165 3.34631 3.35111 3.35537 3.36167 3.36517 3.36826 3.37217 3.37583 3.37979 3.38448 3.39680 3.40042 3.40819 3.41507 3.42260 3.42741 3.43479 3.43621 3.43852 3.44549 3.44928 3.45462 3.46225 3.46498 3.47409 3.47734 3.48496 3.48868 3.49519 3.50396 3.50491 3.51619 3.52367 3.53131 3.54122 3.54362 3.55128 3.55922 3.56990 3.57165 3.58299 3.58600 3.59185 3.59634 3.60609 3.60868 3.61225 3.62260 3.62397 3.63684 3.64284 3.65471 3.66130 3.66836 3.67381 3.67890 3.68185 3.69138 3.69355 3.70037 3.70781 3.71971 3.72551 3.73103 3.73702 3.74455 3.75690 3.76000 3.76338 3.77660 3.78369 3.79237 3.80030 3.80385 3.81187 3.81477 3.82077 3.82992 3.83926 3.84355 3.85044 3.86188 3.87444 3.88097 3.89276 3.90609 3.91172 3.92184 3.92725 3.93744 3.95081 3.95308 3.96586 3.97056 3.97521 3.98342 3.98953 3.99817 4.01024 4.02095 4.03268 4.03738 4.04780 4.06686 4.07440 4.07965 4.09228 4.10340 4.11632 4.12722 4.14081 4.14811 4.16070 4.16412 4.16688 4.18448 4.19290 4.19759 4.21420 4.21722 4.22701 4.23826 4.24395 4.25034 4.25953 4.27127 4.27535 4.28745 4.29973 4.31617 4.32032 4.32488 4.32850 4.33383 4.34316 4.34518 4.34955 4.35651 4.36234 4.36665 4.37295 4.37523 4.37738 4.38410 4.38554 4.39421 4.39747 4.40068 4.40398 4.40934 4.41198 4.42099 4.42886 4.43802 4.44408 4.44915 4.45679 4.46346 4.47088 4.47535 4.48070 4.48325 4.49345 4.50165 4.50469 4.50601 4.51521 4.52140 4.52655 4.53120 4.54067 4.55042 4.55417 4.56439 4.56626 4.56879 4.57601 4.57960 4.58253 4.59089 4.59875 4.60835 4.60925 4.61517 4.62123 4.62905 4.63019 4.63398 4.65191 4.65595 4.66396 4.67258 4.67694 4.68520 4.69432 4.69758 4.71617 4.72097 4.73310 4.73516 4.75197 4.75387 4.76608 4.77362 4.78440 4.79788 4.80000 4.80769 4.82981 4.84138 4.84977 4.86186 4.86911 4.88652 4.91640 4.92343 4.93389 4.97084 4.98624 4.99965 5.00243 5.01046 5.02115 5.03591 5.09800 5.11552 5.19809 5.20669 5.26269 5.27091 5.30113 5.30590 5.32420 5.33231 5.35260 5.38481 5.41019 5.42736 5.43916 5.46618 5.47580 5.48566 5.51230 5.51599 5.52104 5.54074 5.55238 5.55747 5.57524 5.61330 5.64663 5.66241 5.66536 5.69268 5.72521 5.77156 5.77286 5.78056 5.80200 5.81223 5.81894 5.83478 5.85020 5.87746 5.88119 5.89035 5.89374 5.91626 5.92505 5.93289 5.94580 5.94809 5.95537 5.95753 5.97081 5.97789 5.99091 6.00851 6.01350 6.02606 6.03178 6.03361 6.13844 6.18223 6.18936 6.21764 6.22269 6.39442 6.47378 6.48262 6.51302 6.63588 6.67419 6.67792 6.69587 6.79411 6.84348 6.86563 7.11140 7.12547 7.13307 7.14771 7.16329 7.17742 7.18150 7.19312 7.19839 7.21214 7.22487 7.22837 7.24092 7.25031 7.25428 7.26767 7.27872 7.29206 7.30848 7.31444 7.32378 7.32814 7.33075 7.33282 7.34360 7.34985 7.35813 7.36980 7.37362 7.38001 7.38903 7.39118 7.40788 7.43024 7.43641 7.44286 7.45329 7.46014 7.46361 7.46808 7.47134 7.47795 7.48637 7.49627 7.49894 7.50556 7.51487 7.52473 7.53607 7.55919 7.57171 7.57490 7.58900 7.60312 7.63165 7.63825 7.64020 7.65108 7.65715 7.67363 7.67858 7.68985 7.71434 7.73299 7.75993 7.78504 7.79059 7.81090 7.83656 7.85632 7.86744 7.88197 7.88754 7.90231 7.92039 7.92960 7.94114 7.95615 7.96979 7.97383 7.98177 7.98583 7.99753 8.00007 8.00949 8.01633 8.02978 8.05625 8.06146 8.08438 8.11710 8.12157 8.14062 8.17760 8.19880 8.20629 8.21019 8.25209 8.28063 8.28973 8.30382 8.31016 8.32061 8.32915 8.36274 8.38499 8.39210 8.41318 8.42589 8.44002 8.46791 8.47474 8.49006 8.51571 8.52951 8.59312 8.65514 8.71591 8.76171 8.77697 8.82201 8.96656 9.38539 9.39072 9.40481 14.47090 14.49905 14.50389 14.51285 14.52018 14.53220 14.57951 14.65084 14.65298 14.95445 15.03190 15.08290 15.11245 15.12363 15.13957 24.03057 24.06705 24.15898 24.29221 24.31326 24.43375 24.44217 24.46616 24.52982 24.54732 24.96847 24.96907 24.97258 24.98141 24.99771 24.99926 25.35786 25.38066 25.38905 25.40951 25.42120 25.43446 25.79196 25.80222 25.80865 50.29297 50.30727 50.31511</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 C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="56">-0.613192 -0.680245 -0.748144 -0.518951 -0.197670 1.004497 -0.278008 -0.213053 -0.378228 -0.505585 0.196472 -0.272443 -0.383275 0.446432 0.744528 -0.722494 -0.891840 1.108310 -0.290962 -0.041029 -0.234086 -0.718316 1.102806 -0.367753 -0.357685 -0.184205 -0.327970 -0.425977 0.144706 0.182036 0.157697 0.153611 0.172922 0.161506 0.172673 0.153993 0.156759 0.152727 0.138229 0.175198 0.157910 0.150895 0.206433 0.152016 0.156036 0.183169 0.346617 0.166433 0.163328 0.158762 0.180397 0.157763 0.180694 0.155019 0.155126 0.155413</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">0.5857 2.0000 4.6896</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.1319</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-143.4439 -164.6082 -163.8466</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-7.9690 0.3475 0.7442</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">13.8557 -7.3086 -6.5470 -7.9690 0.3475 0.7442</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">51.9421 46.8646 2.6377 -23.9517 -2.8746 28.2207 8.7586 -7.3712 11.2429 -8.0921</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8135.2558 -4534.4655 -1153.8580 -215.4994 -73.5164 -156.9474 64.1685 45.7953 23.3751 -2180.8328 -1595.6081 -1016.8655 -34.5394 23.0179 6.0146</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
                  <array dataType="xsd:string" delimiter="|" size="1234">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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="101">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ08</scalar>
                           <formula concise="C 25.0 H 28.0 O 3.0" formalCharge="0">
                              <atomArray count="25.0 28.0 3.0" elementType="C H O"/>
                           </formula>
                           <scalar dataType="xsd:string" dictRef="cc:jobname">VALENTIN</scalar>
                           <scalar dataType="xsd:date">2023-05-13T00:00:00.000</scalar>
                           <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                        </list>
                        <scalar dataType="xsd:string" dictRef="cc:title">Single Point Etofenprox/ CONF18 water</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=-1195.6501227</scalar>
                           <scalar dataType="xsd:string">RMSD=3.818e-09</scalar>
                           <scalar dataType="xsd:string">Dipole=0.2917139,-0.5214159,1.9285995</scalar>
                           <scalar dataType="xsd:string">Quadrupole=9.6087056,-5.3749401,-4.2337655,-5.4117975,-4.02983,0.2141821</scalar>
                           <scalar dataType="xsd:string">PG=C01 [X(C25H28O3)]</scalar>
                        </list>
                     </list>
                  </list>
                  <list id="molRoot0">
                     <module id="moleculeRoot">
                        <list type="molecule">
                           <atom elementType="O" id="a1"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-3.6001052865</scalar>
                           <scalar dataType="xsd:string">1.0211965223</scalar>
                           <scalar dataType="xsd:string">-0.0551631313</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="O" id="a2"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">1.745933107</scalar>
                           <scalar dataType="xsd:string">-1.4720851719</scalar>
                           <scalar dataType="xsd:string">-2.3078470389</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="O" id="a3"/>
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