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               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">6-311+G(d,p)</scalar>
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               <parameter dictRef="cc:degfreedom">
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               <parameter dictRef="cc:degfreedom">
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               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C25H28O3)]</scalar>
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               <parameter dictRef="cc:frameworkgroup">
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               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RB3LYP</scalar>
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               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">6-311+G(d,p)</scalar>
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               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#P</scalar>
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               <parameter dictRef="g:keyword">
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               <parameter dictRef="g:keyword">
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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">1.4081 1.4079 1.3484 1.4201 1.3664 1.3659 1.5338 1.5255 1.5316 1.5316 1.1003 1.0983 1.3971 1.3921 1.0888 1.0915 1.0921 1.0911 1.0913 1.0912 1.3839 1.0819 1.3901 1.0813 1.5084 1.0979 1.093 1.3935 1.0835 1.3908 1.0817 1.392 1.3891 1.3852 1.0835 1.3895 1.0833 1.3917 1.3855 1.0825 1.5086 1.0959 1.0957 1.0826 1.0901 1.0906 1.0907 1.3888 1.3897 1.3874 1.0831 1.3874 1.0824 1.3882 1.0825 1.3883 1.0825 1.082</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">113.7246 118.8931 121.3787 108.9994 110.5285 106.1276 111.5536 111.907 107.5893 111.0346 109.8225 111.1566 109.3469 108.5111 106.86 121.8822 121.6415 116.4085 113.7271 110.6009 110.1525 107.4695 107.0787 107.5577 111.4121 110.0813 112.8561 107.5007 107.8362 106.9076 122.0468 120.5182 117.4349 122.5151 120.3719 117.1128 112.437 111.3705 106.1951 109.889 109.8107 106.9223 120.4926 120.063 119.4443 119.9244 118.5264 121.5491 116.6257 124.7633 118.6094 119.2743 121.4273 119.2878 120.2717 120.5349 119.1898 120.0698 119.95 119.9802 116.5345 122.7157 120.6545 120.8712 119.8909 119.2378 108.0766 110.1883 110.4388 110.5602 110.0594 107.5285 118.8383 121.0976 120.0635 109.3869 111.6244 111.5001 107.8229 107.7816 108.582 116.6048 122.7352 120.5829 119.5508 119.7554 120.6926 119.1969 120.8635 119.936 120.4694 119.3573 120.1727 120.8022 119.1184 120.079 119.3965 120.3105 120.2924</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">-161.856 77.0854 -40.9544 72.2819 -51.5539 -167.6023 -176.359 4.1006 -179.508 59.5866 -59.0649 -145.1646 38.3681 -145.4317 37.7478 65.1409 -173.5211 -57.3074 -57.8028 63.5352 179.7489 -174.1736 -52.8356 63.3781 93.8866 -83.0083 -143.7854 39.3196 -23.1854 159.9197 61.6932 -177.2735 -58.5071 -59.7515 61.2818 -179.9518 177.1523 -61.8144 56.952 -174.8515 65.9867 -53.3628 -56.0646 -175.2265 65.4241 66.8145 -52.3473 -171.6967 -177.2495 2.895 -0.2008 179.9437 176.7214 -3.1184 -0.3349 179.8253 0.5608 -179.3376 -179.5794 0.5222 0.5111 -179.5674 -179.6442 0.2773 52.5078 -126.2976 177.1629 -1.6424 -65.4929 115.7017 -179.9471 -0.3772 -0.0481 179.5218 179.3899 -0.1421 -0.5292 179.9388 -179.4866 1.2111 -0.6554 -179.9577 179.7144 -0.2184 0.9092 -179.0236 -176.6173 -0.0722 2.6944 179.2394 -0.443 179.6509 179.4898 -0.4163 176.8671 -2.8765 0.5412 -179.2024 -0.2842 179.4621 179.6225 -0.6312 -178.3904 -59.1459 62.4939 -57.7168 61.5277 -176.8325 60.9296 -179.8259 -58.1861 -176.6478 2.9535 0.2456 179.8469 176.6487 -2.6686 -0.0489 -179.3663 -0.4153 179.8533 179.9872 0.2557 0.0195 -179.7354 179.3433 -0.4116 0.3857 -179.8988 -179.885 -0.1695 -0.1867 -179.9023 179.5659 -0.1497</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">2698.5095422445</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= 1.05D-06 NBF= 784</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 780 1.00D-06 EigRej= 9.74D-07 NBFU= 780</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 56 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">0.00159 0.00270 0.00326 0.00365 0.00400 0.00547 0.00692 0.00715 0.01484 0.01656 0.01953 0.02095 0.02131 0.02140 0.02159 0.02212 0.02221 0.02229 0.02238 0.02239 0.02243 0.02246 0.02249 0.02251 0.02254 0.02255 0.02257 0.02273 0.02290 0.02302 0.02315 0.02355 0.02389 0.02582 0.02768 0.02923 0.04576 0.04702 0.05041 0.05367 0.05376 0.05551 0.05634 0.05704 0.05729 0.05764 0.05816 0.05874 0.05929 0.06193 0.07186 0.07332 0.08692 0.10441 0.11387 0.11615 0.12084 0.13918 0.14424 0.15036 0.15517 0.15732 0.15852 0.15940 0.15966 0.15980 0.15984 0.16000 0.16002 0.16006 0.16011 0.16013 0.16020 0.16024 0.16040 0.16059 0.16073 0.16089 0.16132 0.16199 0.16390 0.16975 0.17172 0.18020 0.21785 0.21990 0.22046 0.22107 0.22360 0.23018 0.23178 0.23332 0.23599 0.24184 0.24400 0.24985 0.25140 0.25409 0.27069 0.29547 0.29673 0.30091 0.31349 0.32116 0.32596 0.32938 0.33433 0.33659 0.33932 0.34018 0.34202 0.34298 0.34477 0.34600 0.34667 0.34702 0.34715 0.34755 0.34782 0.34878 0.34984 0.35225 0.35603 0.35614 0.35646 0.35694 0.35694 0.35712 0.35732 0.35752 0.35799 0.35932 0.35990 0.36161 0.36727 0.38821 0.40369 0.41309 0.43000 0.43251 0.43376 0.43426 0.43766 0.43870 0.44523 0.45707 0.46665 0.46918 0.47261 0.47513 0.47533 0.47746 0.47791 0.47935 0.48202 0.48500 0.50082 0.51563 0.54220 0.56199 0.62913 4.72098</array>
                  </module>
                  <module cmlx:templateRef="rfo">
                     <list cmlx:templateRef="rfo">
                        <scalar dataType="xsd:double" dictRef="g:lambda">-8.17934625e-09</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
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                  <module cmlx:templateRef="preddelta">
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                  <module cmlx:templateRef="l103.optimizedparam">
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                        <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">1.4301 1.4245 1.3667 1.4393 1.383 1.3882 1.5415 1.5363 1.5389 1.5441 1.0995 1.0963 1.4055 1.3958 1.0906 1.0939 1.0941 1.0935 1.094 1.0925 1.3871 1.0834 1.399 1.0823 1.5168 1.0975 1.0946 1.399 1.084 1.3947 1.0819 1.3951 1.3984 1.3931 1.0828 1.3941 1.085 1.396 1.3943 1.0848 1.5135 1.0957 1.0959 1.0822 1.0938 1.0919 1.0936 1.3907 1.3933 1.3953 1.0838 1.3925 1.0827 1.3944 1.0844 1.3968 1.0845 1.0842</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">113.682 118.8078 120.4884 108.3411 109.3757 107.3649 112.6716 110.9714 107.9758 110.0685 108.9881 110.1483 110.0451 109.4586 108.1035 120.3016 122.8396 116.7538 112.4266 110.8141 109.6123 108.4112 107.4209 108.0008 110.3751 110.2496 112.5286 108.0691 107.9946 107.4689 121.9456 120.1499 117.8994 122.2318 120.3185 117.4451 113.4658 110.6828 105.4973 110.2181 109.249 107.4466 120.2488 120.865 118.8807 119.7454 119.1554 121.0978 116.0845 124.8438 119.0712 119.8299 120.6432 119.4765 120.0471 120.7825 119.17 119.9655 119.919 120.1152 115.6645 123.3738 120.8898 120.8894 119.9504 119.1602 107.3527 109.097 109.6483 111.2548 110.8814 108.5799 118.7187 120.7497 120.5316 109.6344 110.7899 110.741 108.4834 108.3546 108.7711 117.5613 121.1193 121.1913 119.2653 119.2692 121.4648 119.0849 119.628 121.2852 120.253 119.5403 120.2067 120.447 119.45 120.099 119.7561 120.1511 120.0916</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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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">-159.8684 79.3597 -39.0834 79.5592 -44.9537 -160.8816 -168.4203 11.8351 175.3045 54.6335 -64.1593 -164.2061 18.8583 -123.9017 60.1655 67.0445 -172.8208 -54.1539 -56.1199 64.0147 -177.3183 -173.0395 -52.9048 65.7621 73.176 -102.976 -165.6748 18.1732 -44.4568 139.3912 58.4604 179.9553 -60.939 -62.0973 59.3976 178.5034 174.9934 -63.5117 55.5941 -175.3502 65.3305 -54.6312 -57.1244 -176.4436 63.5946 66.8164 -52.5028 -172.4646 -176.8738 2.2797 -0.4942 178.6594 176.2652 -2.9378 -0.0144 -179.2174 0.6886 179.8306 -178.4832 0.6588 0.3268 -179.2553 179.5515 -0.0305 38.8058 -143.7888 163.5695 -19.025 -78.589 98.8164 179.8849 -0.355 0.7259 -179.5139 179.5984 -0.1391 -0.8278 179.4347 176.2534 -3.9662 -1.1824 178.598 -176.2558 3.5599 1.1587 -179.0256 -176.6964 0.3217 3.5197 -179.4623 -0.2734 179.681 179.9113 -0.1343 177.3434 -2.627 0.5621 -179.4082 -0.5852 179.3852 179.4601 -0.5695 -179.0604 -59.3581 61.4275 -59.7637 59.9386 -179.2759 61.1874 -179.1103 -58.3247 -176.1004 3.5963 -0.1707 179.526 176.2847 -3.2373 0.4999 -179.0221 -0.2659 179.716 -179.9557 0.0262 -0.3961 -179.6631 179.1177 -0.1493 0.3657 179.9631 -179.6161 -0.0187 -0.0309 -179.6285 179.2313</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="134">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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">-0.0680083325</scalar>
                  </module>
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">n-Octanol</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">9.862900</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">2.043470</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">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="-3.484101"
                                 y3="0.564089"
                                 z3="-1.064581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.970168"
                                 y3="-2.379958"
                                 z3="-0.007277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.558544"
                                 y3="1.386214"
                                 z3="-0.995805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-3.591711"
                                 y3="-1.248565"
                                 z3="0.544221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-3.78056"
                                 y3="0.249641"
                                 z3="0.275545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.116375"
                                 y3="-1.60035"
                                 z3="0.38069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-4.475053"
                                 y3="-2.077755"
                                 z3="-0.392692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.081332"
                                 y3="-1.489181"
                                 z3="1.975411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.237377"
                                 y3="-1.618612"
                                 z3="1.46648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.561366"
                                 y3="-1.858371"
                                 z3="-0.869641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.242619"
                                 y3="1.933509"
                                 z3="-1.285026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.112533"
                                 y3="-1.882583"
                                 z3="1.314077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.206751"
                                 y3="-2.115172"
                                 z3="-1.047302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.646302"
                                 y3="-2.130851"
                                 z3="0.050993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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2.51643 2.51788 2.52131 2.52761 2.53276 2.54065 2.54540 2.55688 2.56448 2.57532 2.57649 2.58814 2.60171 2.61480 2.63361 2.64856 2.65301 2.65672 2.66111 2.66298 2.68079 2.68734 2.69246 2.70272 2.70513 2.71416 2.72046 2.72785 2.73106 2.74083 2.75336 2.75996 2.76619 2.76967 2.77527 2.77778 2.78203 2.78837 2.79539 2.79961 2.80719 2.81446 2.81541 2.82515 2.82711 2.83287 2.84519 2.85101 2.85274 2.85686 2.86402 2.87058 2.87572 2.87678 2.88056 2.88793 2.89296 2.90862 2.91464 2.92162 2.92825 2.93459 2.94839 2.95478 2.96194 2.97059 2.98125 2.99166 2.99736 3.00429 3.00648 3.03109 3.04149 3.05492 3.06588 3.09625 3.10344 3.10608 3.11610 3.12362 3.12563 3.13387 3.14614 3.16238 3.18333 3.19832 3.21339 3.22409 3.23962 3.25865 3.26564 3.27440 3.28116 3.28693 3.29882 3.31291 3.33708 3.34930 3.36166 3.38114 3.39914 3.41317 3.41636 3.44362 3.45133 3.49312 3.50855 3.54446 3.55790 3.56931 3.58296 3.61700 3.64594 3.67223 3.67741 3.70758 3.72082 3.75103 3.76898 3.80208 3.82160 3.82337 3.83074 3.83335 3.84357 3.84691 3.84987 3.86303 3.88950 4.00435 4.02820 4.03835 4.04744 4.10049 4.10826 4.11014 4.14373 4.15678 4.17660 4.18229 4.19236 4.20319 4.21202 4.24475 4.28297 4.30389 4.32243 4.33624 4.38540 4.47886 4.86282 4.87415 4.88310 5.14411 5.19552 5.21712 5.46982 5.47765 5.49731 5.73789 5.86271 5.93914 23.64275 23.66913 23.68482 23.85125 23.89283 23.90531 23.92450 23.97747 23.98213 23.99302 23.99608 24.00514 24.00995 24.01613 24.01813 24.02148 24.10012 24.10355 24.10677 24.12321 24.13039 24.14531 24.21810 24.22359 24.22753 49.98314 50.00419 50.00665</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">-0.0552 1.3852 0.6810</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.5446</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-150.4441 -168.0654 -158.5140</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-7.6522 -6.9497 7.5137</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">8.5637 -9.0576 0.4939 -7.6522 -6.9497 7.5137</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">35.2219 22.4167 -5.4481 -17.7032 8.9431 1.5562 17.2770 -14.2099 -4.7541 10.5724</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8221.7977 -4269.1374 -1303.7318 -139.4529 -113.5202 -145.2651 133.6349 28.6795 1.4769 -2153.0066 -1625.4619 -924.1633 -16.1833 -42.4495 -38.2689</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="-3.506228"
                                 y3="0.952042"
                                 z3="-0.994853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.651632"
                                 y3="-2.450477"
                                 z3="0.233325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.556032"
                                 y3="0.831185"
                                 z3="-0.817291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-3.894332"
                                 y3="-1.007262"
                                 z3="0.399689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-3.929444"
                                 y3="0.530901"
                                 z3="0.304633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.429129"
                                 y3="-1.462988"
                                 z3="0.323838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-4.761118"
                                 y3="-1.607946"
                                 z3="-0.721001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.525852"
                                 y3="-1.399893"
                                 z3="1.752916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.567516"
                                 y3="-1.265324"
                                 z3="1.416536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.865514"
                                 y3="-2.010606"
                                 z3="-0.82972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.074271"
                                 y3="2.308617"
                                 z3="-1.044215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.223753"
                                 y3="-1.605122"
                                 z3="1.362466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.510796"
                                 y3="-2.350758"
                                 z3="-0.909197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.3191"
                                 y3="-2.149343"
                                 z3="0.193527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.661393"
                                 y3="2.511656"
                                 z3="-0.531135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.675187"
                                 y3="1.568741"
                                 z3="-0.822151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.322302"
                                 y3="3.66291"
                                 z3="0.186616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.640469"
                                 y3="1.788676"
                                 z3="-0.420297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.002584"
                                 y3="3.8722"
                                 z3="0.584063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.326985"
                                 y3="-2.77234"
                                 z3="-0.996301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="0.992159"
                                 y3="2.943448"
                                 z3="0.280822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.795626"
                                 y3="-2.944011"
                                 z3="-0.67314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="2.806434"
                                 y3="0.7612"
                                 z3="-0.218377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="3.921513"
                                 y3="0.842884"
                                 z3="-1.045398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="2.937836"
                                 y3="0.530624"
                                 z3="1.149462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="5.193624"
                                 y3="0.694344"
                                 z3="-0.49184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="4.212248"
                                 y3="0.390711"
                                 z3="1.692986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="5.342723"
                                 y3="0.472104"
                                 z3="0.876684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.950799"
                                 y3="0.896371"
                                 z3="0.48415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.274464"
                                 y3="0.959308"
                                 z3="1.072372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.428887"
                                 y3="-1.301483"
                                 z3="-1.713543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.752189"
                                 y3="-2.700882"
                                 z3="-0.675844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.796163"
                                 y3="-1.273167"
                                 z3="-0.604164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.451735"
                                 y3="-2.479664"
                                 z3="1.908611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.585023"
                                 y3="-1.126508"
                                 z3="1.770002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.045227"
                                 y3="-0.903119"
                                 z3="2.598984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.94228"
                                 y3="-0.823539"
                                 z3="2.332081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.473701"
                                 y3="-2.175592"
                                 z3="-1.709624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.772315"
                                 y3="2.957748"
                                 z3="-0.500201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.118652"
                                 y3="2.591416"
                                 z3="-2.100671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="0.425749"
                                 y3="-1.442482"
                                 z3="2.215009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.123632"
                                 y3="-2.760985"
                                 z3="-1.832437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-0.918648"
                                 y3="0.65922"
                                 z3="-1.35689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-2.086678"
                                 y3="4.393299"
                                 z3="0.430599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="0.26114"
                                 y3="4.767847"
                                 z3="1.136337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="2.170655"
                                 y3="-1.959771"
                                 z3="-1.714457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="1.908955"
                                 y3="-3.694439"
                                 z3="-1.41588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="2.016634"
                                 y3="3.116507"
                                 z3="0.583594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="4.348857"
                                 y3="-3.17407"
                                 z3="-1.588222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="4.206779"
                                 y3="-2.029558"
                                 z3="-0.240697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="3.943174"
                                 y3="-3.764998"
                                 z3="0.034089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="3.782862"
                                 y3="1.015561"
                                 z3="-2.106307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="2.051778"
                                 y3="0.455878"
                                 z3="1.767237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="6.066006"
                                 y3="0.752619"
                                 z3="-1.133354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="4.321184"
                                 y3="0.20562"
                                 z3="2.755989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="6.331981"
                                 y3="0.35632"
                                 z3="1.304991">
                              <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:-3.5062,.952,-.9949;1.6516,-2.4505,.2333;1.556,.8312,-.8173;-3.8943,-1.0073,.3997;-3.9294,.5309,.3046;-2.4291,-1.463,.3238;-4.7611,-1.6079,-.721;-4.5259,-1.3999,1.7529;-1.5675,-1.2653,1.4165;-1.8655,-2.0106,-.8297;-3.0743,2.3086,-1.0442;-.2238,-1.6051,1.3625;-.5108,-2.3508,-.9092;.3191,-2.1493,.1935;-1.6614,2.5117,-.5311;-.6752,1.5687,-.8222;-1.3223,3.6629,.1866;.6405,1.7887,-.4203;-.0026,3.8722,.5841;2.327,-2.7723,-.9963;.9922,2.9434,.2808;3.7956,-2.944,-.6731;2.8064,.7612,-.2184;3.9215,.8429,-1.0454;2.9378,.5306,1.1495;5.1936,.6943,-.4918;4.2122,.3907,1.693;5.3427,.4721,.8767;-4.9508,.8964,.4842;-3.2745,.9593,1.0724;-4.4289,-1.3015,-1.7135;-4.7522,-2.7009,-.6758;-5.7962,-1.2732,-.6042;-4.4517,-2.4797,1.9086;-5.585,-1.1265,1.77;-4.0452,-.9031,2.599;-1.9423,-.8235,2.3321;-2.4737,-2.1756,-1.7096;-3.7723,2.9577,-.5002;-3.1187,2.5914,-2.1007;.4257,-1.4425,2.215;-.1236,-2.761,-1.8324;-.9186,.6592,-1.3569;-2.0867,4.3933,.4306;.2611,4.7678,1.1363;2.1707,-1.9598,-1.7145;1.909,-3.6944,-1.4159;2.0166,3.1165,.5836;4.3489,-3.1741,-1.5882;4.2068,-2.0296,-.2407;3.9432,-3.765,.0341;3.7829,1.0156,-2.1063;2.0518,.4559,1.7672;6.066,.7526,-1.1334;4.3212,.2056,2.756;6.332,.3563,1.305;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2803277 0.1353201 0.1038226</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= 807 805 806 807 807 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= 1.17D-06 NBF= 784</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 780 1.00D-06 EigRej= 8.03D-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= 810 809 809 810 810 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">-2.17204139e-02 5.44997245e-01 2.67926807e-01</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">-0.002188861 -0.000939028 -0.010925106</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009480135 -0.004964804 0.003660342</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000137824 0.003946182 -0.012050454</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000290084 -0.001497749 -0.000085560</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002920695 -0.006124186 0.008842351</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000263164 -0.000250896 -0.000247195</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003975466 0.000394757 -0.004216384</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002201829 -0.003877052 0.003718757</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000731080 -0.002413562 0.004507906</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002741846 0.002216393 -0.003947907</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000220125 0.011155627 0.003867626</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002531589 -0.002740314 0.003367825</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000548627 0.002713120 -0.005093873</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007749430 0.000678853 0.002495655</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000704628 0.000462805 -0.000541069</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000888578 0.000655611 -0.005737277</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003739173 0.001123413 0.003125112</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006787250 0.000385174 0.004391725</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000419066 0.001331186 0.004783018</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004274485 0.005167083 -0.008288658</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004572118 0.000840679 0.003214020</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003637055 -0.000142311 -0.000055182</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006499989 -0.003013416 0.002808910</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001386318 0.002912623 -0.003414033</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004345716 -0.003053240 0.002256754</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004204073 0.001598281 -0.001827829</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000652534 -0.003173207 0.003289909</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004080155 -0.002681427 0.001084116</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000994128 0.001205687 -0.000713346</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000988606 0.001025697 -0.001275556</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000986103 0.001820755 0.000368743</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000724259 -0.001911017 -0.000465523</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001639143 0.000461242 0.000931733</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000744610 -0.001135485 -0.001174045</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001747398 0.000354684 0.000058938</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000995289 0.000408400 0.000995210</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000299183 -0.000054566 0.000443919</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000689075 0.000760207 0.000508938</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001037388 -0.001207763 0.000401597</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000093579 -0.000192290 -0.001434456</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001417090 0.000254458 -0.000371983</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000863577 -0.000131192 0.000244271</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000243965 -0.001167300 0.000501923</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001064975 0.000144626 0.000545022</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000199604 0.000447154 0.001552259</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000709518 0.000551298 0.001915793</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001260703 -0.001339117 0.000035303</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000754904 -0.000600087 -0.001195254</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000884425 0.001335082 -0.002235148</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000665355 0.000585826 0.002004572</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000786045 -0.002190019 0.000298287</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001331404 0.000668109 -0.000305104</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000623132 0.001018947 -0.001138881</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001353222 0.000367063 -0.000633415</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000186350 -0.001362770 0.000793022</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001248989 -0.000828221 0.000359683</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.012050454</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.002992932</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">-1195.57912638628</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1195.57913901188</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012625600</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1195.57913883964</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000172231</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1195.57913920562</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000365977</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1195.57913920635</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000730</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1195.57913920767</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001316</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1195.57913920756</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000108</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1195.57913920765</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000094</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1195.57913920780</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000149</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1195.57913920794</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000136</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">-1195.57913921</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.190264931830e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.149835772407e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.080890136228e+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">PT1097556.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2023-05-13T13:02:59.000</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">-0.082779 -0.029619 0.037816 -0.075354 -0.504211 1.324466 -0.454406 -0.363016 -0.738014 -0.524483 -0.457244 -0.492618 -0.156242 0.020777 0.532296 0.246703 -0.240959 -0.594378 -0.324500 0.043122 0.061315 -0.777719 -0.600755 0.086495 0.143669 -0.219632 -0.258000 -0.071600 0.163903 0.169996 0.157695 0.152695 0.154943 0.161309 0.160041 0.148845 0.144686 0.140519 0.152118 0.196129 0.153203 0.153408 0.154262 0.143704 0.157642 0.176756 0.169744 0.172985 0.163515 0.176058 0.157609 0.155851 0.160883 0.160206 0.156413 0.153755</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">-0.107533 -0.028697 0.115861 0.154750 -0.486364 1.015632 -0.495641 -0.408199 -0.639249 -0.432504 -0.288976 -0.390696 -0.099912 -0.194480 0.480731 0.070750 -0.376902 -0.413228 -0.382353 0.040271 0.066695 -0.798997 -0.402292 -0.143841 0.462712 -0.212595 -0.535002 -0.096151 0.168375 0.161864 0.158415 0.155360 0.156202 0.162464 0.157412 0.153136 0.142205 0.144848 0.154902 0.199965 0.155610 0.154032 0.162532 0.146745 0.158717 0.179368 0.171223 0.178095 0.165866 0.165665 0.159025 0.161851 0.170927 0.161826 0.161706 0.157878</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">3.01536560e-01 5.74188686e-01 2.54822487e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.7664 1.4594 0.6477</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.7711</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-146.5931 -165.0663 -160.6742</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-6.3779 -6.3365 9.0380</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">10.8514 -7.6218 -3.2297 -6.3779 -6.3365 9.0380</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">51.0737 25.5400 -3.4608 -18.2732 11.2539 9.7796 22.2507 -10.5567 -15.0480 6.6794</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8853.7727 -4108.5282 -1107.9672 -102.4966 -104.6841 -177.4601 137.2780 24.6190 2.6139 -2274.6590 -1712.3920 -892.1167 6.2885 -11.9441 -22.4300</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
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                        y3="-3.764998"
                        z3="0.034089">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a52"
                        x3="3.782862"
                        y3="1.015561"
                        z3="-2.106307">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a53"
                        x3="2.051778"
                        y3="0.455878"
                        z3="1.767237">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a54"
                        x3="6.066006"
                        y3="0.752619"
                        z3="-1.133354">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a55"
                        x3="4.321184"
                        y3="0.20562"
                        z3="2.755989">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a56"
                        x3="6.331981"
                        y3="0.35632"
                        z3="1.304991">
                     <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:-3.5062,.952,-.9949;1.6516,-2.4505,.2333;1.556,.8312,-.8173;-3.8943,-1.0073,.3997;-3.9294,.5309,.3046;-2.4291,-1.463,.3238;-4.7611,-1.6079,-.721;-4.5259,-1.3999,1.7529;-1.5675,-1.2653,1.4165;-1.8655,-2.0106,-.8297;-3.0743,2.3086,-1.0442;-.2238,-1.6051,1.3625;-.5108,-2.3508,-.9092;.3191,-2.1493,.1935;-1.6614,2.5117,-.5311;-.6752,1.5687,-.8222;-1.3223,3.6629,.1866;.6405,1.7887,-.4203;-.0026,3.8722,.5841;2.327,-2.7723,-.9963;.9922,2.9434,.2808;3.7956,-2.944,-.6731;2.8064,.7612,-.2184;3.9215,.8429,-1.0454;2.9378,.5306,1.1495;5.1936,.6943,-.4918;4.2122,.3907,1.693;5.3427,.4721,.8767;-4.9508,.8964,.4842;-3.2745,.9593,1.0724;-4.4289,-1.3015,-1.7135;-4.7522,-2.7009,-.6758;-5.7962,-1.2732,-.6042;-4.4517,-2.4797,1.9086;-5.585,-1.1265,1.77;-4.0452,-.9031,2.599;-1.9423,-.8235,2.3321;-2.4737,-2.1756,-1.7096;-3.7723,2.9577,-.5002;-3.1187,2.5914,-2.1007;.4257,-1.4425,2.215;-.1236,-2.761,-1.8324;-.9186,.6592,-1.3569;-2.0867,4.3933,.4306;.2611,4.7678,1.1363;2.1707,-1.9598,-1.7145;1.909,-3.6944,-1.4159;2.0166,3.1165,.5836;4.3489,-3.1741,-1.5882;4.2068,-2.0296,-.2407;3.9432,-3.765,.0341;3.7829,1.0156,-2.1063;2.0518,.4559,1.7672;6.066,.7526,-1.1334;4.3212,.2056,2.756;6.332,.3563,1.305;</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/ CONF3 octanol</scalar>
                  </module>
                  <module cmlx:templateRef="l101.redundantcoords">
                     <scalar cmlx:templateRef="redundant"
                             dataType="xsd:string"
                             dictRef="g:redundant">Redundant internal coordinates found in file.  (old form).</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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/octanol/CONF3/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">1.4301 1.4245 1.3667 1.4393 1.383 1.3882 1.5415 1.5363 1.5389 1.5441 1.0995 1.0963 1.4055 1.3958 1.0906 1.0939 1.0941 1.0935 1.094 1.0925 1.3871 1.0834 1.399 1.0823 1.5168 1.0975 1.0946 1.399 1.084 1.3947 1.0819 1.3951 1.3984 1.3931 1.0828 1.3941 1.085 1.396 1.3943 1.0848 1.5135 1.0957 1.0959 1.0822 1.0938 1.0919 1.0936 1.3907 1.3933 1.3953 1.0838 1.3925 1.0827 1.3944 1.0844 1.3968 1.0845 1.0842</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">113.682 118.8078 120.4884 108.3411 109.3757 107.3649 112.6716 110.9714 107.9758 110.0685 108.9881 110.1483 110.0451 109.4586 108.1035 120.3016 122.8396 116.7538 112.4266 110.8141 109.6123 108.4112 107.4209 108.0008 110.3751 110.2496 112.5286 108.0691 107.9946 107.4689 121.9456 120.1499 117.8994 122.2318 120.3185 117.4451 113.4658 110.6828 105.4973 110.2181 109.249 107.4466 120.2488 120.865 118.8807 119.7454 119.1554 121.0978 116.0845 124.8438 119.0712 119.8299 120.6432 119.4765 120.0471 120.7825 119.17 119.9655 119.919 120.1152 115.6645 123.3738 120.8898 120.8894 119.9504 119.1602 107.3527 109.097 109.6483 111.2548 110.8814 108.5799 118.7187 120.7497 120.5316 109.6344 110.7899 110.741 108.4834 108.3546 108.7711 117.5613 121.1193 121.1913 119.2653 119.2692 121.4648 119.0849 119.628 121.2852 120.253 119.5403 120.2067 120.447 119.45 120.099 119.7561 120.1511 120.0916</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">-159.8684 79.3597 -39.0834 79.5592 -44.9537 -160.8816 -168.4203 11.8351 175.3045 54.6335 -64.1593 -164.2061 18.8583 -123.9017 60.1655 67.0445 -172.8208 -54.1539 -56.1199 64.0147 -177.3183 -173.0395 -52.9048 65.7621 73.176 -102.976 -165.6748 18.1732 -44.4568 139.3912 58.4604 179.9553 -60.939 -62.0973 59.3976 178.5034 174.9934 -63.5117 55.5941 -175.3502 65.3305 -54.6312 -57.1244 -176.4436 63.5946 66.8164 -52.5028 -172.4646 -176.8738 2.2797 -0.4942 178.6594 176.2652 -2.9378 -0.0144 -179.2174 0.6886 179.8306 -178.4832 0.6588 0.3268 -179.2553 179.5515 -0.0305 38.8058 -143.7888 163.5695 -19.025 -78.589 98.8164 179.8849 -0.355 0.7259 -179.5139 179.5984 -0.1391 -0.8278 179.4347 176.2534 -3.9662 -1.1824 178.598 -176.2558 3.5599 1.1587 -179.0256 -176.6964 0.3217 3.5197 -179.4623 -0.2734 179.681 179.9113 -0.1343 177.3434 -2.627 0.5621 -179.4082 -0.5852 179.3852 179.4601 -0.5695 -179.0604 -59.3581 61.4275 -59.7637 59.9386 -179.2759 61.1874 -179.1103 -58.3247 -176.1004 3.5963 -0.1707 179.526 176.2847 -3.2373 0.4999 -179.0221 -0.2659 179.716 -179.9557 0.0262 -0.3961 -179.6631 179.1177 -0.1493 0.3657 179.9631 -179.6161 -0.0187 -0.0309 -179.6285 179.2313 -0.3663</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">0.00176 0.00243 0.00260 0.00295 0.00348 0.00528 0.00579 0.00643 0.01293 0.01574 0.01625 0.01669 0.01717 0.01740 0.01745 0.01758 0.01846 0.01933 0.01964 0.02069 0.02117 0.02161 0.02205 0.02260 0.02341 0.02382 0.02450 0.02499 0.02613 0.02768 0.02813 0.02884 0.02918 0.03013 0.03066 0.03160 0.03857 0.04361 0.04389 0.04491 0.04537 0.04569 0.04585 0.04711 0.04748 0.04890 0.05075 0.05435 0.05922 0.06058 0.06470 0.06699 0.08322 0.09939 0.10031 0.10237 0.10584 0.10676 0.10989 0.11008 0.11063 0.11272 0.11352 0.11603 0.11793 0.11818 0.11999 0.12108 0.12223 0.12303 0.12314 0.12387 0.12446 0.12834 0.13365 0.13517 0.14050 0.14319 0.15131 0.15342 0.16010 0.16588 0.17110 0.17248 0.18028 0.18053 0.18232 0.18843 0.18961 0.19150 0.19300 0.19428 0.19441 0.20623 0.21411 0.21650 0.21964 0.23631 0.23948 0.24791 0.26141 0.27109 0.27603 0.28094 0.28534 0.29155 0.29436 0.29967 0.30951 0.31110 0.31633 0.31783 0.31846 0.32220 0.32251 0.32765 0.32930 0.33045 0.33165 0.33289 0.33367 0.33380 0.33575 0.33935 0.34111 0.34240 0.34487 0.34889 0.34950 0.35357 0.35449 0.35464 0.35581 0.35672 0.35749 0.35866 0.35901 0.36056 0.36114 0.36279 0.36448 0.36584 0.37940 0.38660 0.39593 0.40323 0.40826 0.41247 0.42905 0.44960 0.45708 0.46034 0.46254 0.46395 0.46430 0.46815 0.48520 0.50549 0.50964 0.52659 0.55339 2.91057</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="8">Angle between quadratic step and forces= 76.87 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">0.00038446 0.00000008</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000004 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">2.70246 2.69199 2.58271 2.71994 2.61346 2.62332 2.91301 2.90321 2.90802 2.91790 2.07781 2.07178 2.65602 2.63767 2.06096 2.06718 2.06754 2.06633 2.06739 2.06458 2.62127 2.04741 2.64378 2.04522 2.86635 2.07405 2.06840 2.64378 2.04853 2.63567 2.04453 2.63641 2.64260 2.63263 2.04619 2.63440 2.05039 2.63801 2.63483 2.04993 2.86018 2.07049 2.07101 2.04507 2.06695 2.06342 2.06661 2.62804 2.63304 2.63666 2.04804 2.63149 2.04609 2.63512 2.04927 2.63950 2.04937 2.04884 1.98413 2.07359 2.10292 1.89091 1.90897 1.87387 1.96649 1.93682 1.88453 1.92106 1.90220 1.92245 1.92065 1.91041 1.88676 2.09966 2.14396 2.03774 1.96222 1.93407 1.91310 1.89213 1.87485 1.88497 1.92641 1.92422 1.96399 1.88616 1.88486 1.87569 2.12835 2.09701 2.05773 2.13335 2.09995 2.04980 1.98035 1.93178 1.84128 1.92367 1.90675 1.87530 2.09874 2.10949 2.07486 2.08995 2.07965 2.11356 2.02606 2.17894 2.07818 2.09143 2.10562 2.08526 2.09522 2.10805 2.07991 2.09379 2.09298 2.09641 2.01873 2.15328 2.10993 2.10992 2.09353 2.07974 1.87366 1.90410 1.91372 1.94176 1.93525 1.89508 2.07203 2.10748 2.10367 1.91348 1.93365 1.93279 1.89339 1.89114 1.89841 2.05183 2.11393 2.11519 2.08157 2.08164 2.11996 2.07842 2.08790 2.11683 2.09881 2.08637 2.09800 2.10220 2.08480 2.09612 2.09014 2.09703 2.09599 -2.79023 1.38509 -0.68213 1.38857 -0.78459 -2.80791 -2.93949 0.20656 3.05964 0.95354 -1.11979 -2.86594 0.32914 -2.16249 1.05009 1.17015 -3.01629 -0.94516 -0.97948 1.11727 -3.09479 -3.02011 -0.92336 1.14777 1.27716 -1.79727 -2.89157 0.31718 -0.77592 2.43284 1.02033 3.14081 -1.06359 -1.08380 1.03668 3.11547 3.05421 -1.10849 0.97030 -3.06044 1.14023 -0.95349 -0.99701 -3.07952 1.10994 1.16617 -0.91635 -3.01007 -3.08703 0.03979 -0.00862 3.11819 3.07641 -0.05127 -0.00025 -3.12793 0.01202 3.13864 -3.11512 0.01150 0.00570 -3.12860 3.13377 -0.00053 0.67729 -2.50959 2.85483 -0.33205 -1.37164 1.72467 3.13958 -0.00620 0.01267 -3.13311 3.13458 -0.00243 -0.01445 3.13173 3.07620 -0.06922 -0.02064 3.11712 -3.07624 0.06213 0.02022 -3.12459 -3.08393 0.00561 0.06143 -3.13221 -0.00477 3.13603 3.14004 -0.00234 3.09523 -0.04585 0.00981 -3.13126 -0.01021 3.13086 3.13217 -0.00994 -3.12519 -1.03599 1.07211 -1.04307 1.04613 -3.12895 1.06792 -3.12606 -1.01796 -3.07353 0.06277 -0.00298 3.13332 3.07675 -0.05650 0.00872 -3.12452 -0.00464 3.13664 -3.14082 0.00046 -0.00691 -3.13571 3.12619 -0.00261 0.00638 3.14095 -3.13489 -0.00033 -0.00054 -3.13511 3.12818 -0.00639</array>
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                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
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                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
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                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.138424e-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>
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                     <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">1.4301 1.4245 1.3667 1.4393 1.383 1.3882 1.5415 1.5363 1.5389 1.5441 1.0995 1.0963 1.4055 1.3958 1.0906 1.0939 1.0941 1.0935 1.094 1.0925 1.3871 1.0834 1.399 1.0823 1.5168 1.0975 1.0946 1.399 1.084 1.3947 1.0819 1.3951 1.3984 1.3931 1.0828 1.3941 1.085 1.396 1.3943 1.0848 1.5135 1.0957 1.0959 1.0822 1.0938 1.0919 1.0936 1.3907 1.3933 1.3953 1.0838 1.3925 1.0827 1.3944 1.0844 1.3968 1.0845 1.0842</array>
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                        <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>
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                     </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">-159.8684 79.3597 -39.0834 79.5592 -44.9537 -160.8816 -168.4203 11.8351 175.3045 54.6335 -64.1593 -164.2061 18.8583 -123.9017 60.1655 67.0445 -172.8208 -54.1539 -56.1199 64.0147 -177.3183 -173.0395 -52.9048 65.7621 73.176 -102.976 -165.6748 18.1732 -44.4568 139.3912 58.4604 179.9553 -60.939 -62.0973 59.3976 178.5034 174.9934 -63.5117 55.5941 -175.3502 65.3305 -54.6312 -57.1244 -176.4436 63.5946 66.8164 -52.5028 -172.4646 -176.8738 2.2797 -0.4942 178.6594 176.2652 -2.9378 -0.0144 -179.2174 0.6886 179.8306 -178.4832 0.6588 0.3268 -179.2553 179.5515 -0.0305 38.8058 -143.7888 163.5695 -19.025 -78.589 98.8164 179.8849 -0.355 0.7259 -179.5139 179.5984 -0.1391 -0.8278 179.4347 176.2534 -3.9662 -1.1824 178.598 -176.2558 3.5599 1.1587 -179.0256 -176.6964 0.3217 3.5197 -179.4623 -0.2734 179.681 179.9113 -0.1343 177.3434 -2.627 0.5621 -179.4082 -0.5852 179.3852 179.4601 -0.5695 -179.0604 -59.3581 61.4275 -59.7637 59.9386 -179.2759 61.1874 -179.1103 -58.3247 -176.1004 3.5963 -0.1707 179.526 176.2847 -3.2373 0.4999 -179.0221 -0.2659 179.716 -179.9557 0.0262 -0.3961 -179.6631 179.1177 -0.1493 0.3657 179.9631 -179.6161 -0.0187 -0.0309 -179.6285 179.2313</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="134">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">6-311+G(d,p)</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(5D, 7F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <list cmlx:templateRef="symmadaptcart">
                        <array dataType="xsd:integer" dictRef="cc:adapted" size="1">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">2683.1731762630</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">-0.0691315443</scalar>
                  </module>
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">Matrix inversion</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">n-Octanol</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">9.862900</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">2.043470</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">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">0.2803277 0.1353201 0.1038226</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= 1.17D-06 NBF= 784</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 780 1.00D-06 EigRej= 8.03D-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= 810 809 809 810 810 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">-1195.57913920786</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1195.57913920778</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000082</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">-1195.57913921</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">2</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.190264931720e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.149835772490e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.080890136422e+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= 9.8629, EpsInf= 2.0435)</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">17340 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= 4.02D+02 6.16D+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= 6.06D+01 1.05D+00.</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= 4.20D-01 4.26D-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= 1.17D-03 1.96D-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= 2.06D-06 7.23D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">148 vectors produced by pass 5 Test12= 6.86D-14 1.00D-09 XBig12= 2.99D-09 2.73D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">42 vectors produced by pass 6 Test12= 6.86D-14 1.00D-09 XBig12= 3.79D-12 9.84D-08.</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= 4.87D-15 5.05D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.20D-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 416.84 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">523.859 -36.584 351.448 8.288 26.972 375.220</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">546.268 -35.230 380.726 13.839 38.534 449.431</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">PT264037.599S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2023-05-13T16:06:30.000</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="101">-19.16547 -19.14722 -19.12566 -10.24029 -10.23755 -10.22847 -10.21770 -10.21654 -10.20844 -10.18578 -10.18363 -10.17905 -10.17897 -10.17767 -10.17688 -10.17681 -10.17447 -10.17362 -10.17086 -10.16948 -10.16874 -10.16835 -10.16788 -10.16643 -10.16537 -10.15383 -10.15267 -10.14877 -1.08294 -1.06020 -1.03491 -0.86858 -0.85838 -0.85481 -0.81351 -0.77444 -0.76820 -0.76420 -0.75488 -0.74541 -0.72938 -0.71655 -0.70047 -0.68257 -0.65062 -0.63766 -0.63639 -0.61792 -0.60766 -0.60078 -0.58624 -0.57719 -0.54935 -0.54174 -0.53267 -0.51155 -0.49763 -0.48949 -0.48806 -0.48068 -0.47780 -0.47263 -0.46877 -0.46021 -0.45048 -0.44697 -0.44177 -0.43082 -0.42844 -0.42089 -0.41842 -0.41329 -0.40409 -0.40220 -0.40192 -0.39767 -0.39397 -0.38052 -0.37927 -0.37362 -0.37223 -0.37043 -0.36331 -0.36123 -0.35845 -0.35105 -0.34685 -0.33688 -0.33475 -0.33248 -0.32668 -0.32106 -0.30886 -0.30673 -0.26695 -0.26396 -0.25691 -0.25603 -0.25028 -0.22882 -0.21812</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="679">-0.02655 -0.01912 -0.01475 -0.00998 -0.00308 0.00208 0.00500 0.01162 0.01665 0.01858 0.02480 0.02859 0.03036 0.03287 0.03967 0.04144 0.04457 0.04812 0.04970 0.05426 0.05866 0.06039 0.06114 0.06687 0.06791 0.07205 0.07835 0.08065 0.08273 0.08607 0.08917 0.09392 0.09470 0.09605 0.09922 0.10301 0.10520 0.11019 0.11169 0.11452 0.11629 0.12197 0.12434 0.12702 0.12768 0.12929 0.13058 0.13352 0.13634 0.13739 0.14055 0.14370 0.14762 0.14974 0.15028 0.15075 0.15659 0.16062 0.16420 0.16475 0.16646 0.16846 0.17279 0.17636 0.17759 0.17944 0.18316 0.18397 0.18463 0.18944 0.19081 0.19173 0.19299 0.19778 0.19848 0.19919 0.20314 0.20477 0.20690 0.20815 0.20870 0.21342 0.21486 0.21703 0.21812 0.22026 0.22430 0.22547 0.22735 0.22922 0.23000 0.23100 0.23388 0.23534 0.23741 0.23928 0.24164 0.24416 0.24715 0.24886 0.25137 0.25241 0.25475 0.25604 0.25711 0.25892 0.26128 0.26258 0.26646 0.26845 0.27275 0.27538 0.27756 0.27875 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1.60128 1.60655 1.61243 1.61775 1.61835 1.62689 1.62834 1.63866 1.64038 1.64983 1.65630 1.66326 1.66442 1.66834 1.67956 1.68152 1.68811 1.69227 1.69669 1.70428 1.71031 1.71224 1.71382 1.72081 1.72762 1.73373 1.74328 1.74480 1.74904 1.75795 1.76409 1.76638 1.77142 1.77487 1.78527 1.79145 1.79338 1.79957 1.80979 1.81236 1.81412 1.82079 1.82662 1.83414 1.83798 1.84408 1.85612 1.86423 1.87875 1.88413 1.88671 1.89233 1.90223 1.91481 1.91902 1.92106 1.92684 1.93625 1.94130 1.94698 1.95118 1.95543 1.96301 1.97042 1.97398 1.97770 1.98289 1.99094 1.99925 2.00571 2.00801 2.02279 2.02799 2.03076 2.03221 2.04117 2.04744 2.05536 2.06723 2.06859 2.07856 2.08439 2.09555 2.09955 2.10881 2.11219 2.12085 2.13071 2.13344 2.14506 2.14955 2.16688 2.17250 2.18763 2.19489 2.20600 2.21230 2.22449 2.22953 2.23726 2.24194 2.25022 2.26559 2.28533 2.29094 2.29744 2.30839 2.33735 2.34086 2.34823 2.35968 2.36521 2.37102 2.38496 2.41369 2.41709 2.42024 2.42932 2.43572 2.44306 2.45776 2.46556 2.47687 2.48938 2.49900 2.50940 2.51323 2.51899 2.52076 2.52691 2.53518 2.54179 2.55243 2.55745 2.56648 2.57194 2.57803 2.60704 2.61352 2.62940 2.63592 2.63901 2.64658 2.65658 2.66306 2.67136 2.67509 2.68581 2.69694 2.70431 2.71091 2.71716 2.72470 2.73507 2.74083 2.74411 2.74589 2.75552 2.76306 2.76522 2.76752 2.77086 2.77628 2.78646 2.79462 2.79550 2.80392 2.81259 2.81376 2.81836 2.82646 2.83105 2.83314 2.84326 2.84620 2.85320 2.85903 2.86467 2.87075 2.88410 2.89012 2.89929 2.90616 2.91285 2.91476 2.92195 2.93101 2.93427 2.94859 2.95237 2.96694 2.97344 2.99000 2.99238 2.99274 3.00827 3.01917 3.02918 3.04004 3.06443 3.07502 3.09272 3.09332 3.10354 3.11309 3.11845 3.12458 3.14419 3.15961 3.16155 3.17876 3.18525 3.19732 3.20914 3.22811 3.23987 3.24870 3.26516 3.27761 3.29722 3.30999 3.32039 3.33688 3.35020 3.36397 3.37337 3.40044 3.41035 3.42633 3.44223 3.45839 3.48684 3.53335 3.54513 3.55468 3.57476 3.59646 3.62919 3.65522 3.66377 3.69062 3.69818 3.73006 3.74458 3.79992 3.81369 3.82314 3.82925 3.83074 3.83577 3.84172 3.84694 3.85470 3.88114 3.99617 4.02254 4.03322 4.03992 4.08163 4.08745 4.09145 4.13828 4.15350 4.16827 4.17662 4.19641 4.19813 4.21585 4.22907 4.27239 4.28723 4.29662 4.31946 4.36971 4.45737 4.84872 4.86543 4.87014 5.14299 5.20382 5.23450 5.44776 5.45968 5.50683 5.70314 5.82696 5.90174 23.64864 23.66651 23.67875 23.82879 23.87987 23.88985 23.90925 23.96520 23.96622 23.97910 23.98404 23.99183 23.99434 23.99891 24.00280 24.00579 24.07892 24.08049 24.08527 24.10062 24.11043 24.12440 24.19408 24.19706 24.20298 49.98346 49.99039 50.00842</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">-0.107533 -0.028697 0.115861 0.154750 -0.486364 1.015632 -0.495641 -0.408199 -0.639249 -0.432504 -0.288976 -0.390696 -0.099912 -0.194480 0.480731 0.070750 -0.376902 -0.413228 -0.382353 0.040271 0.066695 -0.798997 -0.402292 -0.143841 0.462712 -0.212595 -0.535002 -0.096151 0.168375 0.161864 0.158415 0.155360 0.156202 0.162464 0.157412 0.153136 0.142205 0.144848 0.154902 0.199965 0.155610 0.154032 0.162532 0.146745 0.158717 0.179368 0.171223 0.178095 0.165866 0.165665 0.159025 0.161851 0.170927 0.161826 0.161706 0.157878</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">-0.107533 -0.028697 0.115861 0.154750 -0.156126 1.015632 -0.025664 0.064812 -0.497044 -0.287656 0.065891 -0.235085 0.054120 -0.194480 0.480731 0.233282 -0.230158 -0.413228 -0.223635 0.390862 0.244790 -0.308441 -0.402292 0.018010 0.633639 -0.050769 -0.373296 0.061727</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">3.01536592e-01 5.74188737e-01 2.54822547e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">5.23859225e+02 -3.65840394e+01 3.51448170e+02 8.28840077e+00 2.69719838e+01 3.75220438e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-3.8717 -0.0005 0.0005 0.0010 7.6553 11.0207 21.7948 27.8306 33.9712</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx"
                             dictRef="cc:vibrations"
                             id="default">
                        <array dataType="xsd:integer" dictRef="x:serial" size="162">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="162">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="162">21.4976 27.7219 33.9229 43.5203 53.1241 55.6979 70.4301 77.8974 86.4764 121.3480 134.7141 135.5087 152.6508 180.9366 203.2302 221.7041 226.5452 249.1615 252.1380 257.8951 270.7454 277.9491 302.4956 316.3740 344.2396 351.2873 385.5620 395.2722 399.1782 421.5291 423.3033 433.8720 442.6374 454.7184 486.6331 491.1138 511.0348 541.2617 558.5943 582.8639 588.7498 623.1197 629.8921 642.9388 649.7995 694.4041 703.1960 706.2630 741.5488 750.5616 784.6046 801.5268 816.8253 822.0373 828.1144 840.0967 845.5516 853.2180 878.7791 889.2383 908.7888 917.7477 929.6785 939.0853 950.0048 957.4426 959.6948 974.6100 976.5961 988.0975 990.4434 1006.2737 1012.0664 1016.1062 1017.3109 1026.5937 1030.9612 1041.1523 1051.6708 1055.7849 1089.9968 1094.6887 1117.5340 1126.8626 1133.1711 1144.6866 1154.0923 1173.8305 1176.0775 1181.8697 1187.4746 1191.9160 1209.1098 1225.5242 1233.4223 1246.0820 1252.4334 1258.3912 1288.8763 1312.7567 1313.4258 1322.4905 1323.8184 1331.2816 1341.4354 1344.0149 1345.6489 1392.0638 1400.3470 1401.0698 1410.6253 1428.5083 1432.6992 1441.7144 1471.4278 1473.7085 1479.6214 1480.0309 1483.8689 1489.0623 1490.8236 1493.2547 1504.9772 1509.7978 1510.6158 1514.1678 1515.0702 1540.0509 1610.1512 1614.2972 1627.8524 1628.7931 1645.5037 1646.1780 2977.9800 3004.6838 3008.7191 3023.7593 3029.1979 3032.4900 3032.5787 3050.3865 3058.1834 3083.7558 3088.6712 3096.9061 3097.2476 3111.7333 3115.8725 3161.7338 3166.2395 3172.3841 3174.7991 3177.6340 3185.5707 3188.1355 3189.9310 3193.7206 3198.5455 3201.8450 3202.7502 3205.5014</array>
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               <property>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-6.3779 -6.3365 9.0380</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">10.8514 -7.6218 -3.2297 -6.3779 -6.3365 9.0380</array>
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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:-3.5062,.952,-.9949;1.6516,-2.4505,.2333;1.556,.8312,-.8173;-3.8943,-1.0073,.3997;-3.9294,.5309,.3046;-2.4291,-1.463,.3238;-4.7611,-1.6079,-.721;-4.5259,-1.3999,1.7529;-1.5675,-1.2653,1.4165;-1.8655,-2.0106,-.8297;-3.0743,2.3086,-1.0442;-.2238,-1.6051,1.3625;-.5108,-2.3508,-.9092;.3191,-2.1493,.1935;-1.6614,2.5117,-.5311;-.6752,1.5687,-.8222;-1.3223,3.6629,.1866;.6405,1.7887,-.4203;-.0026,3.8722,.5841;2.327,-2.7723,-.9963;.9922,2.9434,.2808;3.7956,-2.944,-.6731;2.8064,.7612,-.2184;3.9215,.8429,-1.0454;2.9378,.5306,1.1495;5.1936,.6943,-.4918;4.2122,.3907,1.693;5.3427,.4721,.8767;-4.9508,.8964,.4842;-3.2745,.9593,1.0724;-4.4289,-1.3015,-1.7135;-4.7522,-2.7009,-.6758;-5.7962,-1.2732,-.6042;-4.4517,-2.4797,1.9086;-5.585,-1.1265,1.77;-4.0452,-.9031,2.599;-1.9423,-.8235,2.3321;-2.4737,-2.1756,-1.7096;-3.7723,2.9577,-.5002;-3.1187,2.5914,-2.1007;.4257,-1.4425,2.215;-.1236,-2.761,-1.8324;-.9186,.6592,-1.3569;-2.0867,4.3933,.4306;.2611,4.7678,1.1363;2.1707,-1.9598,-1.7145;1.909,-3.6944,-1.4159;2.0166,3.1165,.5836;4.3489,-3.1741,-1.5882;4.2068,-2.0296,-.2407;3.9432,-3.765,.0341;3.7829,1.0156,-2.1063;2.0518,.4559,1.7672;6.066,.7526,-1.1334;4.3212,.2056,2.756;6.332,.3563,1.305;</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/octanol/CONF3</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/29=2,38=1,172=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=6,53=25/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/5=1,6=200,9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">Wavefunction Etofenprox/ CONF3 octanol</scalar>
                  </module>
                  <module cmlx:templateRef="l101.redundantcoords">
                     <scalar cmlx:templateRef="redundant"
                             dataType="xsd:string"
                             dictRef="g:redundant">Redundant internal coordinates found in file.  (old form).</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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">2683.1731762630</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">-0.0691315443</scalar>
                  </module>
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">n-Octanol</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">9.862900</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">2.043470</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">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">0.2803277 0.1353201 0.1038226</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= 1.17D-06 NBF= 784</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 780 1.00D-06 EigRej= 8.03D-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= 810 809 809 810 810 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">-1195.57913920787</scalar>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1195.57913921</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">1.190264931737e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.149835772533e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.080890136447e+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">PT1954.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2023-05-13T16:07:57.000</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="101">-19.16547 -19.14722 -19.12566 -10.24029 -10.23755 -10.22847 -10.21770 -10.21654 -10.20844 -10.18578 -10.18363 -10.17905 -10.17897 -10.17767 -10.17688 -10.17681 -10.17447 -10.17362 -10.17086 -10.16948 -10.16874 -10.16835 -10.16788 -10.16643 -10.16537 -10.15383 -10.15267 -10.14877 -1.08294 -1.06020 -1.03491 -0.86858 -0.85838 -0.85481 -0.81351 -0.77444 -0.76820 -0.76420 -0.75488 -0.74541 -0.72938 -0.71655 -0.70047 -0.68257 -0.65062 -0.63766 -0.63639 -0.61792 -0.60766 -0.60078 -0.58624 -0.57719 -0.54935 -0.54174 -0.53267 -0.51155 -0.49763 -0.48949 -0.48806 -0.48068 -0.47780 -0.47263 -0.46877 -0.46021 -0.45048 -0.44697 -0.44177 -0.43082 -0.42844 -0.42089 -0.41842 -0.41329 -0.40409 -0.40220 -0.40192 -0.39767 -0.39397 -0.38052 -0.37927 -0.37362 -0.37223 -0.37043 -0.36331 -0.36123 -0.35845 -0.35105 -0.34685 -0.33688 -0.33475 -0.33248 -0.32668 -0.32106 -0.30886 -0.30673 -0.26695 -0.26396 -0.25691 -0.25603 -0.25028 -0.22882 -0.21812</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="679">-0.02655 -0.01912 -0.01475 -0.00998 -0.00308 0.00208 0.00500 0.01162 0.01665 0.01858 0.02480 0.02859 0.03036 0.03287 0.03967 0.04144 0.04457 0.04812 0.04970 0.05426 0.05866 0.06039 0.06114 0.06687 0.06791 0.07205 0.07835 0.08065 0.08273 0.08607 0.08917 0.09392 0.09470 0.09605 0.09922 0.10301 0.10520 0.11019 0.11169 0.11452 0.11629 0.12197 0.12434 0.12702 0.12768 0.12929 0.13058 0.13352 0.13634 0.13739 0.14055 0.14370 0.14762 0.14974 0.15028 0.15075 0.15659 0.16062 0.16420 0.16475 0.16646 0.16846 0.17279 0.17636 0.17759 0.17944 0.18316 0.18397 0.18463 0.18944 0.19081 0.19173 0.19299 0.19778 0.19848 0.19919 0.20314 0.20477 0.20690 0.20815 0.20870 0.21342 0.21486 0.21703 0.21812 0.22026 0.22430 0.22547 0.22735 0.22922 0.23000 0.23100 0.23388 0.23534 0.23741 0.23928 0.24164 0.24416 0.24715 0.24886 0.25137 0.25241 0.25475 0.25604 0.25711 0.25892 0.26128 0.26258 0.26646 0.26845 0.27275 0.27538 0.27756 0.27875 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0.76640 0.76779 0.77034 0.77251 0.77682 0.77896 0.78479 0.78837 0.79107 0.79714 0.80299 0.80883 0.81532 0.81618 0.82022 0.82915 0.83629 0.84190 0.84729 0.85192 0.85409 0.85630 0.86689 0.86843 0.87279 0.87743 0.88594 0.88884 0.89738 0.90607 0.91282 0.91679 0.92694 0.93859 0.94332 0.95017 0.95649 0.96586 0.96965 0.97484 0.97994 0.98037 0.98911 0.99639 1.00051 1.00175 1.01061 1.01971 1.03003 1.04078 1.04435 1.04850 1.05086 1.05817 1.06821 1.07345 1.07597 1.09023 1.09160 1.09524 1.10039 1.10938 1.11072 1.11627 1.12151 1.12936 1.13601 1.14235 1.14322 1.14650 1.15094 1.15549 1.16656 1.18381 1.19357 1.20382 1.21378 1.22511 1.23065 1.24636 1.25141 1.26140 1.27091 1.29174 1.29850 1.30359 1.31284 1.32315 1.33911 1.34506 1.36007 1.37618 1.38597 1.39570 1.41743 1.43028 1.44218 1.45424 1.45882 1.46845 1.47432 1.48348 1.48865 1.49329 1.49884 1.51061 1.51569 1.51708 1.52591 1.52928 1.53846 1.54019 1.54278 1.54444 1.55003 1.55257 1.56043 1.56387 1.56594 1.57327 1.57670 1.58213 1.59093 1.59228 1.59423 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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">-0.107533 -0.028697 0.115861 0.154750 -0.486364 1.015632 -0.495641 -0.408199 -0.639249 -0.432504 -0.288976 -0.390696 -0.099912 -0.194480 0.480731 0.070750 -0.376902 -0.413228 -0.382353 0.040271 0.066695 -0.798997 -0.402292 -0.143841 0.462712 -0.212595 -0.535002 -0.096151 0.168375 0.161864 0.158415 0.155360 0.156202 0.162464 0.157412 0.153136 0.142205 0.144848 0.154902 0.199965 0.155610 0.154032 0.162532 0.146745 0.158717 0.179368 0.171223 0.178095 0.165866 0.165665 0.159025 0.161851 0.170927 0.161826 0.161706 0.157878</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">0.7664 1.4594 0.6477</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.7711</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-146.5931 -165.0663 -160.6742</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-6.3779 -6.3365 9.0380</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">10.8514 -7.6218 -3.2297 -6.3779 -6.3365 9.0380</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">51.0737 25.5400 -3.4608 -18.2732 11.2539 9.7796 22.2507 -10.5567 -15.0480 6.6794</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8853.7727 -4108.5282 -1107.9672 -102.4966 -104.6841 -177.4601 137.2780 24.6190 2.6139 -2274.6590 -1712.3920 -892.1167 6.2885 -11.9441 -22.4300</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-DEPAZ04</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/ CONF3 octanol</scalar>
                        <list dictRef="cc:molecule">
                           <list type="chargemult">
                              <scalar dataType="xsd:string" dictRef="x:formalCharge">0</scalar>
                              <scalar dataType="xsd:string" dictRef="x:spinMultiplicity">1</scalar>
                           </list>
                        </list>
                        <list dictRef="g:archive.namevalue">
                           <scalar dataType="xsd:string">Version=EM64L-G16RevC.01</scalar>
                           <scalar dataType="xsd:string">State=1-A</scalar>
                           <scalar dataType="xsd:string">HF=-1195.5791392</scalar>
                           <scalar dataType="xsd:string">RMSD=2.696e-09</scalar>
                           <scalar dataType="xsd:string">Dipole=0.2803903,0.3027256,0.5615069</scalar>
                           <scalar dataType="xsd:string">Quadrupole=8.1627792,-10.9615582,2.7987791,0.4473666,-6.5892908,-0.6204676</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">-3.5970203129</scalar>
                           <scalar dataType="xsd:string">1.1061195189</scalar>
                           <scalar dataType="xsd:string">-0.1964365118</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="O" id="a2"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">1.7650930742</scalar>
                           <scalar dataType="xsd:string">-1.9908146313</scalar>
                           <scalar dataType="xsd:string">-1.3565293177</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="O" id="a3"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">1.4679562509</scalar>
                           <scalar dataType="xsd:string">1.2070904167</scalar>
                           <scalar dataType="xsd:string">-0.1045901753</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a4"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-3.8382501052</scalar>
                           <scalar dataType="xsd:string">-1.3130143401</scalar>
                           <scalar dataType="xsd:string">-0.3508512544</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a5"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-3.9545218774</scalar>
                           <scalar dataType="xsd:string">-0.0636207709</scalar>
                           <scalar dataType="xsd:string">0.5445323342</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a6"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-2.3551811781</scalar>
                           <scalar dataType="xsd:string">-1.5296805808</scalar>
                           <scalar dataType="xsd:string">-0.6882232638</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a7"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-4.7105275636</scalar>
                           <scalar dataType="xsd:string">-1.1255291535</scalar>
                           <scalar dataType="xsd:string">-1.6046725087</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a8"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-4.4033153392</scalar>
                           <scalar dataType="xsd:string">-2.5070955234</scalar>
                           <scalar dataType="xsd:string">0.4485690078</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a9"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-1.4685583712</scalar>
                           <scalar dataType="xsd:string">-2.0121014206</scalar>
                           <scalar dataType="xsd:string">0.2898400442</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a10"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-1.8034983104</scalar>
                           <scalar dataType="xsd:string">-1.1938315682</scalar>
                           <scalar dataType="xsd:string">-1.9255979447</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a11"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-3.2363415661</scalar>
                           <scalar dataType="xsd:string">2.2143350983</scalar>
                           <scalar dataType="xsd:string">0.6227627248</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a12"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-0.1118553701</scalar>
                           <scalar dataType="xsd:string">-2.1600083175</scalar>
                           <scalar dataType="xsd:string">0.0417156022</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a13"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-0.4366946206</scalar>
                           <scalar dataType="xsd:string">-1.3253607918</scalar>
                           <scalar dataType="xsd:string">-2.1936057776</scalar>
                        </list>
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                           <scalar dataType="xsd:string">0.4184151579</scalar>
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                           <scalar dataType="xsd:string">-1.2055832832</scalar>
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                  </atom>
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                  </atom>
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                  </atom>
                  <atom elementType="H"
                        id="a50"
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                  </atom>
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                        id="a51"
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                  </atom>
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                        id="a52"
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                     </property>
                  </atom>
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                        id="a53"
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                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a54"
                        x3="6.066006"
                        y3="0.752619"
                        z3="-1.133354">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a55"
                        x3="4.321184"
                        y3="0.20562"
                        z3="2.755989">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a56"
                        x3="6.331981"
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                        z3="1.304991">
                     <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:-3.5062,.952,-.9949;1.6516,-2.4505,.2333;1.556,.8312,-.8173;-3.8943,-1.0073,.3997;-3.9294,.5309,.3046;-2.4291,-1.463,.3238;-4.7611,-1.6079,-.721;-4.5259,-1.3999,1.7529;-1.5675,-1.2653,1.4165;-1.8655,-2.0106,-.8297;-3.0743,2.3086,-1.0442;-.2238,-1.6051,1.3625;-.5108,-2.3508,-.9092;.3191,-2.1493,.1935;-1.6614,2.5117,-.5311;-.6752,1.5687,-.8222;-1.3223,3.6629,.1866;.6405,1.7887,-.4203;-.0026,3.8722,.5841;2.327,-2.7723,-.9963;.9922,2.9434,.2808;3.7956,-2.944,-.6731;2.8064,.7612,-.2184;3.9215,.8429,-1.0454;2.9378,.5306,1.1495;5.1936,.6943,-.4918;4.2122,.3907,1.693;5.3427,.4721,.8767;-4.9508,.8964,.4842;-3.2745,.9593,1.0724;-4.4289,-1.3015,-1.7135;-4.7522,-2.7009,-.6758;-5.7962,-1.2732,-.6042;-4.4517,-2.4797,1.9086;-5.585,-1.1265,1.77;-4.0452,-.9031,2.599;-1.9423,-.8235,2.3321;-2.4737,-2.1756,-1.7096;-3.7723,2.9577,-.5002;-3.1187,2.5914,-2.1007;.4257,-1.4425,2.215;-.1236,-2.761,-1.8324;-.9186,.6592,-1.3569;-2.0867,4.3933,.4306;.2611,4.7678,1.1363;2.1707,-1.9598,-1.7145;1.909,-3.6944,-1.4159;2.0166,3.1165,.5836;4.3489,-3.1741,-1.5882;4.2068,-2.0296,-.2407;3.9432,-3.765,.0341;3.7829,1.0156,-2.1063;2.0518,.4559,1.7672;6.066,.7526,-1.1334;4.3212,.2056,2.756;6.332,.3563,1.305;</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/octanol/CONF3</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/29=2,38=1,172=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=6,53=25/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=1,10=2,108=10/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">9/41=10,42=1,48=1,70=2/14</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/5=1,9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">Electronic spectrum Etofenprox/ CONF3 octanol</scalar>
                  </module>
                  <module cmlx:templateRef="l101.redundantcoords">
                     <scalar cmlx:templateRef="redundant"
                             dataType="xsd:string"
                             dictRef="g:redundant">Redundant internal coordinates found in file.  (old form).</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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">2683.1731762630</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">-0.0691315443</scalar>
                  </module>
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">n-Octanol</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">9.862900</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">2.043470</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">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">0.2803277 0.1353201 0.1038226</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= 1.17D-06 NBF= 784</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 780 1.00D-06 EigRej= 8.03D-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= 810 809 809 810 810 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">-1195.57913920787</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1195.57913920775</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000113</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">-1195.57913921</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">2</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.190264931734e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.149835772593e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.080890136510e+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">4.6183</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">268.46</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0141</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">0.18696</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">0.67228</scalar>
                           </list>
                        </list>
                        <list cmlx:templateRef="l914_tote">
                           <scalar dataType="xsd:double" dictRef="g:tddft_totale">-1195.40942089</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">4.7642</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">260.24</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0273</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">98</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">103</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.10143</scalar>
                           </list>
                           <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">0.64020</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">-0.20594</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">4.8268</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">256.87</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0406</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">0.56029</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">0.32958</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">0.19993</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">4.8611</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">255.05</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0425</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">0.10420</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">-0.11353</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">-0.39760</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">0.46111</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">0.27264</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">4.9983</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">248.05</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0027</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">0.11460</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">-0.26306</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">-0.32490</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">0.50924</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">5.0233</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">246.82</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.1157</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">103</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.65961</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">-0.14410</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">0.11383</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">5.1062</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">242.81</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0276</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">-0.13705</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">0.10375</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">0.11623</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">0.53952</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">-0.17510</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">-0.18845</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">0.24899</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">5.2837</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">234.65</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0058</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">0.68151</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">-0.11763</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">5.3183</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">233.13</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0040</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">0.26587</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">0.62357</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">5.4430</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">227.79</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0187</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">106</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.12100</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">0.43931</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">0.47582</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">101</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">110</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.12759</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT92615.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2023-05-13T17:12:27.000</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="101">-19.16547 -19.14722 -19.12566 -10.24029 -10.23755 -10.22847 -10.21770 -10.21654 -10.20844 -10.18578 -10.18363 -10.17905 -10.17897 -10.17767 -10.17688 -10.17681 -10.17447 -10.17362 -10.17086 -10.16948 -10.16874 -10.16835 -10.16788 -10.16643 -10.16537 -10.15383 -10.15267 -10.14877 -1.08294 -1.06020 -1.03491 -0.86858 -0.85838 -0.85481 -0.81351 -0.77444 -0.76820 -0.76420 -0.75488 -0.74541 -0.72938 -0.71655 -0.70047 -0.68257 -0.65062 -0.63766 -0.63639 -0.61792 -0.60766 -0.60078 -0.58624 -0.57719 -0.54935 -0.54174 -0.53267 -0.51155 -0.49763 -0.48949 -0.48806 -0.48068 -0.47780 -0.47263 -0.46877 -0.46021 -0.45048 -0.44697 -0.44177 -0.43082 -0.42844 -0.42089 -0.41842 -0.41329 -0.40409 -0.40220 -0.40192 -0.39767 -0.39397 -0.38052 -0.37927 -0.37362 -0.37223 -0.37043 -0.36331 -0.36123 -0.35845 -0.35105 -0.34685 -0.33688 -0.33475 -0.33248 -0.32668 -0.32106 -0.30886 -0.30673 -0.26695 -0.26396 -0.25691 -0.25603 -0.25028 -0.22882 -0.21812</array>
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                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="56">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="56">O O O C C C C C C C C C C C C C C C C C C C 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">-0.107533 -0.028697 0.115861 0.154750 -0.486364 1.015632 -0.495641 -0.408199 -0.639249 -0.432504 -0.288976 -0.390696 -0.099912 -0.194480 0.480731 0.070750 -0.376902 -0.413228 -0.382353 0.040271 0.066695 -0.798997 -0.402292 -0.143841 0.462712 -0.212595 -0.535002 -0.096151 0.168375 0.161864 0.158415 0.155360 0.156202 0.162464 0.157412 0.153136 0.142205 0.144848 0.154902 0.199965 0.155610 0.154032 0.162532 0.146745 0.158717 0.179368 0.171223 0.178095 0.165866 0.165665 0.159025 0.161851 0.170927 0.161826 0.161706 0.157878</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">0.7664 1.4594 0.6477</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.7711</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-146.5931 -165.0663 -160.6742</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-6.3779 -6.3365 9.0380</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">10.8514 -7.6218 -3.2297 -6.3779 -6.3365 9.0380</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">51.0737 25.5400 -3.4608 -18.2732 11.2539 9.7796 22.2507 -10.5567 -15.0480 6.6794</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8853.7727 -4108.5282 -1107.9672 -102.4966 -104.6841 -177.4601 137.2780 24.6190 2.6139 -2274.6590 -1712.3920 -892.1167 6.2885 -11.9441 -22.4300</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-DEPAZ04</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/ CONF3 octanol</scalar>
                        <list dictRef="cc:molecule">
                           <list type="chargemult">
                              <scalar dataType="xsd:string" dictRef="x:formalCharge">0</scalar>
                              <scalar dataType="xsd:string" dictRef="x:spinMultiplicity">1</scalar>
                           </list>
                        </list>
                        <list dictRef="g:archive.namevalue">
                           <scalar dataType="xsd:string">Version=EM64L-G16RevC.01</scalar>
                           <scalar dataType="xsd:string">State=1-A</scalar>
                           <scalar dataType="xsd:string">HF=-1195.5791392</scalar>
                           <scalar dataType="xsd:string">RMSD=7.935e-11</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">-3.5970203129</scalar>
                           <scalar dataType="xsd:string">1.1061195189</scalar>
                           <scalar dataType="xsd:string">-0.1964365118</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="O" id="a2"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">1.7650930742</scalar>
                           <scalar dataType="xsd:string">-1.9908146313</scalar>
                           <scalar dataType="xsd:string">-1.3565293177</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="O" id="a3"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">1.4679562509</scalar>
                           <scalar dataType="xsd:string">1.2070904167</scalar>
                           <scalar dataType="xsd:string">-0.1045901753</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a4"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-3.8382501052</scalar>
                           <scalar dataType="xsd:string">-1.3130143401</scalar>
                           <scalar dataType="xsd:string">-0.3508512544</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a5"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-3.9545218774</scalar>
                           <scalar dataType="xsd:string">-0.0636207709</scalar>
                           <scalar dataType="xsd:string">0.5445323342</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a6"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-2.3551811781</scalar>
                           <scalar dataType="xsd:string">-1.5296805808</scalar>
                           <scalar dataType="xsd:string">-0.6882232638</scalar>
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               <bondArray/>
               <formula concise="C25H28O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">348.26569999999975</scalar>
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               <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:-3.5062,.952,-.9949;1.6516,-2.4505,.2333;1.556,.8312,-.8173;-3.8943,-1.0073,.3997;-3.9294,.5309,.3046;-2.4291,-1.463,.3238;-4.7611,-1.6079,-.721;-4.5259,-1.3999,1.7529;-1.5675,-1.2653,1.4165;-1.8655,-2.0106,-.8297;-3.0743,2.3086,-1.0442;-.2238,-1.6051,1.3625;-.5108,-2.3508,-.9092;.3191,-2.1493,.1935;-1.6614,2.5117,-.5311;-.6752,1.5687,-.8222;-1.3223,3.6629,.1866;.6405,1.7887,-.4203;-.0026,3.8722,.5841;2.327,-2.7723,-.9963;.9922,2.9434,.2808;3.7956,-2.944,-.6731;2.8064,.7612,-.2184;3.9215,.8429,-1.0454;2.9378,.5306,1.1495;5.1936,.6943,-.4918;4.2122,.3907,1.693;5.3427,.4721,.8767;-4.9508,.8964,.4842;-3.2745,.9593,1.0724;-4.4289,-1.3015,-1.7135;-4.7522,-2.7009,-.6758;-5.7962,-1.2732,-.6042;-4.4517,-2.4797,1.9086;-5.585,-1.1265,1.77;-4.0452,-.9031,2.599;-1.9423,-.8235,2.3321;-2.4737,-2.1756,-1.7096;-3.7723,2.9577,-.5002;-3.1187,2.5914,-2.1007;.4257,-1.4425,2.215;-.1236,-2.761,-1.8324;-.9186,.6592,-1.3569;-2.0867,4.3933,.4306;.2611,4.7678,1.1363;2.1707,-1.9598,-1.7145;1.909,-3.6944,-1.4159;2.0166,3.1165,.5836;4.3489,-3.1741,-1.5882;4.2068,-2.0296,-.2407;3.9432,-3.765,.0341;3.7829,1.0156,-2.1063;2.0518,.4559,1.7672;6.066,.7526,-1.1334;4.3212,.2056,2.756;6.332,.3563,1.305;</scalar>
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               <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/octanol/CONF3</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/29=2,38=1,172=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=6,53=25/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/5=1,9=1/99</scalar>
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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/ CONF3 octanol</scalar>
                  </module>
                  <module cmlx:templateRef="l101.redundantcoords">
                     <scalar cmlx:templateRef="redundant"
                             dataType="xsd:string"
                             dictRef="g:redundant">Redundant internal coordinates found in file.  (old form).</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56</array>
                     <array cmlx:templateRef="iatwgt"
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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>
                     <array cmlx:templateRef="atmwgt"
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                            dictRef="x:x"
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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">2683.1731762630</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">-0.0691315443</scalar>
                  </module>
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">n-Octanol</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">9.862900</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">2.043470</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">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">0.2803277 0.1353201 0.1038226</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= 1.06D-06 NBF= 1344</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 1335 1.00D-06 EigRej= 9.81D-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= 1491 1491 1491 1491 1491 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">-1195.58670918544</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1195.66085520628</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.074146020832</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1195.66092473230</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000069526020</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1195.66113348528</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000208752988</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1195.66114565146</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012166176</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1195.66114861691</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002965449</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1195.66114876235</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000145440</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1195.66114878545</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000023100</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1195.66114878590</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000451</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1195.66114878586</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000045</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1195.66114878599</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000134</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">-1195.66114879</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">1.189930454277e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.149823470258e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.081130302054e+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">PT78704.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2023-05-13T18:07:18.000</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="101">-19.16503 -19.14703 -19.12556 -10.23828 -10.23553 -10.22652 -10.21571 -10.21482 -10.20675 -10.18444 -10.18214 -10.17757 -10.17748 -10.17614 -10.17518 -10.17509 -10.17289 -10.17190 -10.16948 -10.16784 -10.16706 -10.16695 -10.16648 -10.16485 -10.16382 -10.15254 -10.15136 -10.14759 -1.07993 -1.05748 -1.03232 -0.86647 -0.85660 -0.85284 -0.81207 -0.77250 -0.76654 -0.76262 -0.75326 -0.74388 -0.72768 -0.71518 -0.69883 -0.68191 -0.64941 -0.63603 -0.63467 -0.61644 -0.60622 -0.59936 -0.58519 -0.57571 -0.54813 -0.54003 -0.53125 -0.51026 -0.49606 -0.48842 -0.48678 -0.48003 -0.47634 -0.47134 -0.46747 -0.45934 -0.44939 -0.44585 -0.44069 -0.42957 -0.42714 -0.42010 -0.41722 -0.41222 -0.40338 -0.40163 -0.40118 -0.39701 -0.39361 -0.38007 -0.37875 -0.37312 -0.37109 -0.36987 -0.36219 -0.36023 -0.35769 -0.35069 -0.34604 -0.33611 -0.33425 -0.33179 -0.32600 -0.32032 -0.30822 -0.30647 -0.26677 -0.26365 -0.25642 -0.25574 -0.25000 -0.22840 -0.21787</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="1234">-0.02669 -0.01906 -0.01493 -0.01016 -0.00307 0.00184 0.00387 0.01015 0.01526 0.01734 0.02328 0.02744 0.02912 0.03134 0.03805 0.03993 0.04341 0.04649 0.04828 0.05287 0.05683 0.05867 0.06000 0.06529 0.06635 0.07078 0.07670 0.07965 0.08112 0.08562 0.08776 0.09277 0.09300 0.09497 0.09800 0.10150 0.10414 0.10885 0.11041 0.11271 0.11461 0.12011 0.12265 0.12593 0.12673 0.12802 0.12859 0.13179 0.13513 0.13584 0.13887 0.14147 0.14568 0.14751 0.14782 0.14882 0.15455 0.15904 0.16044 0.16162 0.16331 0.16520 0.17007 0.17266 0.17332 0.17479 0.17862 0.17945 0.18046 0.18496 0.18628 0.18691 0.18939 0.19291 0.19424 0.19590 0.19842 0.19891 0.20035 0.20374 0.20428 0.20744 0.21104 0.21358 0.21440 0.21496 0.21838 0.22063 0.22102 0.22314 0.22416 0.22719 0.22773 0.22920 0.23229 0.23504 0.23550 0.23637 0.24129 0.24266 0.24479 0.24595 0.24732 0.24878 0.25162 0.25256 0.25354 0.25806 0.25925 0.26076 0.26374 0.26633 0.27030 0.27072 0.27509 0.27592 0.27766 0.28031 0.28180 0.28354 0.28666 0.28854 0.29164 0.29398 0.29652 0.29801 0.29985 0.30467 0.30634 0.30872 0.31103 0.31350 0.31687 0.32005 0.32063 0.32618 0.32767 0.32881 0.33324 0.33790 0.33925 0.34170 0.34385 0.34666 0.35040 0.35409 0.35608 0.35682 0.36331 0.36692 0.36753 0.37284 0.37545 0.37669 0.37854 0.38046 0.38330 0.38710 0.39057 0.39382 0.39809 0.40416 0.40723 0.40779 0.40923 0.41654 0.41992 0.42120 0.42547 0.42687 0.43263 0.43688 0.44083 0.44137 0.44674 0.44885 0.45075 0.45801 0.45917 0.46507 0.46706 0.47014 0.47136 0.47164 0.47584 0.48035 0.48093 0.48477 0.48657 0.49039 0.49433 0.49944 0.50065 0.50517 0.50606 0.50961 0.51351 0.51600 0.51647 0.51991 0.52056 0.52580 0.53089 0.53299 0.53643 0.53847 0.54481 0.54623 0.55050 0.55262 0.55342 0.55625 0.55986 0.56424 0.56535 0.56670 0.56957 0.57189 0.57634 0.57805 0.57895 0.58139 0.58364 0.58494 0.58977 0.59036 0.59277 0.59374 0.59509 0.59952 0.60139 0.60552 0.60724 0.60863 0.61026 0.61577 0.61646 0.62017 0.62091 0.62358 0.62651 0.62885 0.63080 0.63166 0.63489 0.63868 0.64171 0.64660 0.65060 0.65324 0.65765 0.65815 0.65992 0.66264 0.66539 0.67104 0.67281 0.67592 0.68074 0.68445 0.68938 0.69263 0.69425 0.69893 0.70033 0.70305 0.70479 0.71083 0.71251 0.71662 0.72051 0.72229 0.72518 0.72671 0.73233 0.73292 0.73719 0.74425 0.74780 0.75109 0.75417 0.75622 0.76158 0.76628 0.76743 0.77125 0.77504 0.77708 0.77754 0.78199 0.78631 0.78885 0.79101 0.79689 0.80022 0.80394 0.80724 0.81275 0.81833 0.82164 0.82672 0.82879 0.82951 0.83263 0.83785 0.84589 0.85041 0.85531 0.86135 0.86748 0.86795 0.87143 0.87401 0.87833 0.88402 0.88850 0.89218 0.89387 0.89643 0.89840 0.90665 0.91095 0.91500 0.92378 0.92483 0.92706 0.93366 0.93656 0.93989 0.94634 0.94713 0.95527 0.95763 0.96246 0.96510 0.96878 0.97082 0.97948 0.98608 0.99026 0.99464 0.99531 1.00061 1.00201 1.01136 1.01234 1.01611 1.01799 1.02936 1.03206 1.03567 1.04245 1.05428 1.05610 1.05870 1.06490 1.06992 1.07054 1.07634 1.08191 1.08663 1.09137 1.09664 1.10198 1.10498 1.10810 1.11041 1.11796 1.11866 1.12656 1.12785 1.13233 1.13502 1.14198 1.14422 1.15023 1.15092 1.15540 1.15786 1.16255 1.17045 1.17647 1.17670 1.17895 1.18316 1.18495 1.19071 1.20250 1.20300 1.20657 1.20701 1.20880 1.21475 1.21600 1.21942 1.22298 1.22612 1.22951 1.23693 1.24006 1.24212 1.24619 1.24944 1.25190 1.25480 1.25696 1.25894 1.26725 1.26888 1.27212 1.27360 1.27517 1.27724 1.28109 1.28620 1.29134 1.29211 1.29583 1.29837 1.30181 1.30685 1.30891 1.31169 1.31365 1.31790 1.31835 1.32253 1.32657 1.32811 1.33255 1.33597 1.33839 1.34613 1.34934 1.35220 1.35407 1.35953 1.36110 1.36618 1.36712 1.37150 1.37485 1.37816 1.38465 1.38621 1.39226 1.39344 1.39555 1.39932 1.40033 1.40199 1.40655 1.40783 1.41571 1.41908 1.42432 1.42592 1.43170 1.43480 1.43794 1.44315 1.44719 1.45117 1.45773 1.46246 1.46375 1.46539 1.46945 1.47167 1.47405 1.47707 1.48137 1.48585 1.49282 1.49439 1.49874 1.50096 1.50613 1.50975 1.51246 1.51611 1.52243 1.52496 1.52971 1.53388 1.53778 1.54347 1.54930 1.54984 1.55391 1.55607 1.55990 1.56559 1.57275 1.57389 1.58391 1.58750 1.59032 1.59279 1.59969 1.60441 1.60799 1.61318 1.61464 1.61793 1.61892 1.62298 1.63079 1.63687 1.64304 1.64570 1.65055 1.65896 1.66019 1.66603 1.67308 1.67451 1.68642 1.68845 1.69129 1.69205 1.70299 1.70711 1.71402 1.72587 1.72995 1.73505 1.74692 1.75259 1.75415 1.75743 1.76722 1.77449 1.77921 1.78660 1.79469 1.79618 1.79825 1.80600 1.81544 1.82544 1.83043 1.83379 1.84077 1.84754 1.85522 1.86396 1.86760 1.87237 1.87660 1.88110 1.88464 1.89202 1.90326 1.91296 1.92142 1.92865 1.94269 1.94616 1.94942 1.95327 1.95635 1.96133 1.97357 1.98938 1.99359 1.99665 2.00222 2.00860 2.01260 2.01976 2.02358 2.03088 2.03958 2.04339 2.04603 2.05505 2.05687 2.06632 2.07327 2.07842 2.08155 2.08909 2.09326 2.10069 2.10620 2.11269 2.11933 2.12901 2.13346 2.14160 2.14545 2.14968 2.15844 2.16304 2.16616 2.17066 2.17762 2.18297 2.19787 2.20676 2.20825 2.21702 2.22239 2.22732 2.24237 2.24390 2.25218 2.26098 2.26561 2.26855 2.28404 2.29002 2.29958 2.30791 2.32350 2.33090 2.33742 2.35190 2.36552 2.37602 2.38318 2.39272 2.39762 2.40935 2.41896 2.43238 2.43493 2.44200 2.44580 2.46307 2.47417 2.48599 2.48979 2.49385 2.49903 2.50865 2.51969 2.52454 2.53067 2.53421 2.54203 2.54573 2.56265 2.57150 2.58774 2.60777 2.61193 2.62200 2.63067 2.66086 2.67164 2.68902 2.69279 2.69733 2.70295 2.71856 2.73423 2.74784 2.76193 2.76966 2.77401 2.77942 2.79742 2.80792 2.81013 2.81850 2.82094 2.82584 2.83206 2.83344 2.83934 2.84234 2.84705 2.85437 2.86491 2.86715 2.87085 2.87470 2.87723 2.88704 2.89151 2.89512 2.90324 2.90733 2.91601 2.91953 2.92400 2.92940 2.93077 2.93977 2.94129 2.94375 2.95221 2.95351 2.95978 2.96976 2.97322 2.97682 2.98234 2.98454 2.98934 2.99926 3.00182 3.00939 3.01081 3.01646 3.01767 3.02430 3.02569 3.03118 3.03491 3.04319 3.04828 3.05986 3.06596 3.06987 3.07317 3.07613 3.08455 3.08767 3.09436 3.10294 3.11149 3.11767 3.11910 3.12304 3.13326 3.13943 3.14692 3.15379 3.15526 3.16323 3.16999 3.18181 3.18263 3.19346 3.19637 3.19856 3.20650 3.21045 3.21642 3.22644 3.22896 3.23508 3.23795 3.24317 3.25690 3.25925 3.26181 3.26612 3.26862 3.27325 3.27520 3.27620 3.28510 3.28968 3.29278 3.29504 3.30544 3.31242 3.31655 3.31912 3.32379 3.32866 3.33078 3.33385 3.34036 3.34290 3.35040 3.35451 3.35694 3.36628 3.36837 3.37501 3.37987 3.38120 3.38498 3.39548 3.40152 3.40655 3.41376 3.41642 3.42142 3.42939 3.43133 3.44039 3.44539 3.45244 3.45366 3.45809 3.46765 3.47044 3.47762 3.48027 3.48606 3.48941 3.49633 3.50509 3.51034 3.51476 3.52634 3.53628 3.54473 3.55587 3.56072 3.56935 3.57345 3.58204 3.58399 3.58835 3.59912 3.60210 3.60930 3.61264 3.62380 3.62730 3.63832 3.64580 3.64970 3.65877 3.66663 3.67822 3.68308 3.68788 3.69102 3.70345 3.71094 3.71551 3.72000 3.72412 3.73351 3.74186 3.74716 3.75249 3.76692 3.77186 3.77716 3.78812 3.79005 3.79709 3.80879 3.81037 3.81649 3.81785 3.82822 3.84051 3.84763 3.86006 3.86609 3.87762 3.88309 3.89403 3.89996 3.90923 3.92008 3.93606 3.94418 3.94667 3.95298 3.96269 3.96612 3.97529 3.98129 3.98615 4.00079 4.00483 4.01482 4.02466 4.04855 4.05453 4.06023 4.08407 4.09011 4.09910 4.10041 4.12969 4.13877 4.14136 4.15126 4.15732 4.16558 4.17407 4.17889 4.19175 4.20015 4.20609 4.21461 4.23021 4.23273 4.23881 4.24386 4.25397 4.26546 4.27808 4.28742 4.30178 4.30983 4.32178 4.32544 4.33015 4.33276 4.34265 4.34742 4.35486 4.35761 4.36692 4.36998 4.37317 4.37439 4.37787 4.38125 4.38654 4.39343 4.39493 4.39754 4.39989 4.40567 4.41617 4.42005 4.42693 4.42928 4.44768 4.45506 4.45731 4.46389 4.46892 4.47492 4.48068 4.48375 4.49412 4.50011 4.50270 4.50895 4.51216 4.51455 4.52041 4.52936 4.53687 4.54797 4.55628 4.56235 4.56998 4.57325 4.57504 4.58104 4.58700 4.58871 4.59694 4.59814 4.60991 4.61175 4.61509 4.62779 4.63101 4.63382 4.65035 4.65690 4.66000 4.66488 4.68339 4.68622 4.69468 4.70064 4.70856 4.71378 4.72536 4.73603 4.74824 4.75727 4.76215 4.77398 4.78314 4.79330 4.80443 4.81100 4.82028 4.83645 4.84334 4.86733 4.87925 4.88874 4.90228 4.92221 4.93394 4.97165 4.98308 4.99813 5.00457 5.01033 5.03209 5.04337 5.09294 5.11211 5.18308 5.21174 5.27379 5.28400 5.29888 5.31724 5.32690 5.33167 5.37016 5.38647 5.40518 5.41923 5.44031 5.45774 5.46031 5.49136 5.51177 5.51890 5.53275 5.53946 5.55277 5.56178 5.57095 5.60255 5.64415 5.66512 5.69858 5.71123 5.73220 5.77203 5.78007 5.79190 5.80383 5.80686 5.82973 5.83468 5.84886 5.87909 5.88460 5.88654 5.89716 5.91979 5.92538 5.93672 5.94445 5.95012 5.96073 5.96925 5.97459 5.98524 5.99410 5.99866 6.01599 6.02756 6.02952 6.04558 6.14650 6.18480 6.19090 6.21669 6.25886 6.40532 6.47407 6.48834 6.54006 6.64367 6.67850 6.68343 6.69414 6.80767 6.86699 6.89812 7.11238 7.12112 7.13093 7.13849 7.15379 7.16453 7.17562 7.19138 7.20031 7.20442 7.21597 7.23194 7.24372 7.24784 7.25744 7.26598 7.27722 7.28733 7.31392 7.31909 7.32399 7.32504 7.33086 7.33510 7.34203 7.34350 7.35876 7.36150 7.37433 7.38114 7.38843 7.39243 7.39651 7.43228 7.44261 7.44835 7.44984 7.46232 7.46976 7.47543 7.47811 7.48111 7.48496 7.49944 7.50736 7.50796 7.51447 7.52957 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50.33340</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">-0.596254 -0.579990 -0.625269 -0.613284 -0.092558 1.147760 -0.304879 -0.202710 -0.546596 -0.307951 0.040304 -0.741089 -0.507370 0.695630 0.513598 -0.475839 -0.582222 1.112013 -0.295422 0.239264 -0.589573 -0.859521 1.276743 -0.511517 -0.169784 -0.178470 -0.294174 -0.522919 0.139428 0.173688 0.173289 0.157128 0.151604 0.153166 0.161015 0.173815 0.148340 0.149564 0.130703 0.167350 0.164276 0.154010 0.164708 0.146772 0.149310 0.197951 0.162488 0.177719 0.162578 0.257846 0.160922 0.162359 0.176507 0.151012 0.152775 0.151757</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">0.7951 1.3172 0.5776</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.6434</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-147.1023 -165.0748 -160.6127</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-6.1827 -6.0537 8.5912</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">10.4943 -7.4782 -3.0161 -6.1827 -6.0537 8.5912</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">49.5219 23.0985 -3.9469 -16.9442 10.0812 8.7381 21.6764 -10.1466 -14.5432 6.3405</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8876.4224 -4110.9622 -1110.0681 -99.8465 -100.0226 -172.6575 131.0296 24.9569 1.7137 -2274.9698 -1714.2476 -892.1829 5.3626 -11.2583 -22.4194</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
                  <array dataType="xsd:string" delimiter="|" 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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-DEPAZ04</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/ CONF3 octanol</scalar>
                        <list dictRef="cc:molecule">
                           <list type="chargemult">
                              <scalar dataType="xsd:string" dictRef="x:formalCharge">0</scalar>
                              <scalar dataType="xsd:string" dictRef="x:spinMultiplicity">1</scalar>
                           </list>
                        </list>
                        <list dictRef="g:archive.namevalue">
                           <scalar dataType="xsd:string">Version=EM64L-G16RevC.01</scalar>
                           <scalar dataType="xsd:string">State=1-A</scalar>
                           <scalar dataType="xsd:string">HF=-1195.6611488</scalar>
                           <scalar dataType="xsd:string">RMSD=3.622e-09</scalar>
                           <scalar dataType="xsd:string">Dipole=0.29355,0.2774183,0.5048995</scalar>
                           <scalar dataType="xsd:string">Quadrupole=7.8991736,-10.5140432,2.6148696,0.3846534,-6.329861,-0.6987873</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">-3.5970203129</scalar>
                           <scalar dataType="xsd:string">1.1061195189</scalar>
                           <scalar dataType="xsd:string">-0.1964365118</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="O" id="a2"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">1.7650930742</scalar>
                           <scalar dataType="xsd:string">-1.9908146313</scalar>
                           <scalar dataType="xsd:string">-1.3565293177</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="O" id="a3"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">1.4679562509</scalar>
                           <scalar dataType="xsd:string">1.2070904167</scalar>
                           <scalar dataType="xsd:string">-0.1045901753</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a4"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-3.8382501052</scalar>
                           <scalar dataType="xsd:string">-1.3130143401</scalar>
                           <scalar dataType="xsd:string">-0.3508512544</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a5"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-3.9545218774</scalar>
                           <scalar dataType="xsd:string">-0.0636207709</scalar>
                           <scalar dataType="xsd:string">0.5445323342</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a6"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-2.3551811781</scalar>
                           <scalar dataType="xsd:string">-1.5296805808</scalar>
                           <scalar dataType="xsd:string">-0.6882232638</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a7"/>
                           <scalar dataType="xsd:string">0</scalar>
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