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               </parameter>
               <parameter dictRef="cc:hostname">
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                  <scalar dataType="xsd:integer">117</scalar>
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               <parameter dictRef="cc:diffuse">
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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 dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C24H24F3NO4)]</scalar>
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               <parameter dictRef="g:keyword">
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               <parameter dictRef="g:keyword">
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               <parameter dictRef="g:keyword">
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                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,28=1/1</scalar>
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                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110/2</scalar>
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                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /usr/local/gaussian/gaussian16/g16/l101.exe)</scalar>
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               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
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                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
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                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="57">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="57">1 2 3 4 4 5 6 7 7 8 9 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 15 15 16 16 17 17 18 19 20 22 22 24 24 25 25 26 26 28 28 28 29 29 30 31 31 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">27 27 27 21 28 20 21 31 32 23 10 11 12 13 16 17 33 34 35 36 37 38 39 40 41 15 20 21 23 18 19 18 42 19 43 44 45 22 24 25 26 27 29 46 30 47 31 48 49 30 50 51 52 53 54 55 56</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="57">1.3354 1.3368 1.3329 1.3171 1.4303 1.1965 1.193 1.3939 1.3989 1.1488 1.5239 1.5285 1.5346 1.5344 1.3963 1.3891 1.0912 1.0909 1.0914 1.0902 1.0907 1.0918 1.0904 1.0917 1.0909 1.5232 1.5574 1.544 1.4589 1.3933 1.3855 1.381 1.0827 1.3894 1.0809 1.081 1.0822 1.4974 1.3986 1.3902 1.3866 1.5062 1.3857 1.0807 1.3863 1.0804 1.5106 1.0888 1.0911 1.3823 1.0815 1.0814 1.0986 1.1021 1.0964 1.0978 1.0885</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="98">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="98">21 31 10 10 10 11 11 12 9 9 16 9 9 9 33 33 34 9 9 9 36 36 37 9 9 9 39 39 40 15 15 15 20 20 21 14 14 18 10 10 18 10 10 19 15 15 16 15 15 17 5 5 14 4 4 6 20 20 24 22 22 26 22 22 29 24 24 30 1 1 1 2 2 3 4 4 4 31 31 48 25 25 30 26 26 29 7 7 7 28 28 52 7 7 7 54 54 55</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="98">4 7 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 30 30 30 31 31 31 31 31 31 32 32 32 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="98">28 32 11 12 13 12 13 13 16 17 17 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 20 21 23 21 23 23 18 19 19 18 42 42 19 43 43 16 44 44 17 45 45 14 22 22 6 14 14 24 25 25 26 27 27 29 46 46 30 47 47 2 3 24 3 24 24 31 48 49 48 49 49 30 50 50 29 51 51 28 52 53 52 53 53 54 55 56 55 56 56</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="98">117.9416 113.3661 112.2857 109.1825 109.2355 108.2682 108.2608 109.5729 119.9136 123.1747 116.9116 112.1025 109.7558 112.1524 107.1871 108.2058 107.1967 112.1736 111.1495 110.4261 107.5616 107.4053 107.9389 112.1803 110.3961 111.1679 107.3748 107.6646 107.8694 109.182 111.0074 111.8464 106.4213 108.7263 109.4839 119.4694 122.0981 118.432 122.0108 120.0205 117.968 121.635 120.5157 117.8493 120.3348 120.8349 118.8303 120.6746 120.607 118.7182 119.8732 122.9354 117.1428 126.5099 109.5189 123.9572 121.8779 118.6872 119.4058 119.5125 121.2378 119.2432 120.6168 120.0675 119.3076 120.6493 120.2112 119.1375 106.7669 107.8912 111.6659 107.1841 111.6723 111.4063 111.4139 104.9795 110.6853 110.6222 110.1967 108.8043 119.8827 119.6154 120.5014 119.9254 119.6759 120.3972 108.8435 111.783 111.8502 110.0583 107.733 106.4805 111.9607 112.3564 107.6795 108.1232 108.2409 108.3469</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="98">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="2">A99 A100</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="2">8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="2">23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="2">14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="2">1 1</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="2">-1 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">180.3767</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="2">estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.0309</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="129">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="129">28 28 21 21 21 32 32 32 31 31 31 11 11 12 12 13 13 10 10 10 12 12 12 13 13 13 10 10 10 11 11 11 13 13 13 10 10 10 11 11 11 12 12 12 9 9 17 17 9 9 16 16 20 20 21 21 23 23 15 15 21 21 23 23 15 15 20 20 23 23 14 14 19 19 14 14 18 18 10 10 42 42 10 10 43 43 5 5 14 14 20 20 25 25 20 20 24 24 22 22 27 27 22 22 22 26 26 26 22 22 46 46 24 24 47 47 4 4 4 48 48 48 49 49 49 25 25 50 50</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="129">4 4 4 4 4 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 28 28 28 28 28 28 28 28 28 29 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="129">21 21 28 28 28 31 31 31 32 32 32 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 15 15 15 15 15 15 20 20 20 20 20 20 21 21 21 21 21 21 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 29 29 29 29 30 30 30 30 31 31 31 31 31 31 31 31 31 30 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="129">6 14 31 48 49 28 52 53 54 55 56 16 17 16 17 16 17 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 18 42 18 42 19 43 19 43 18 19 18 19 18 19 5 22 5 22 5 22 4 6 4 6 4 6 16 44 16 44 17 45 17 45 15 44 15 44 15 45 15 45 24 25 24 25 26 27 26 27 29 46 29 46 30 47 30 47 1 2 3 1 2 3 30 50 30 50 29 51 29 51 7 52 53 7 52 53 7 52 53 26 51 26 51</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="129">-7.2631 171.4079 -79.896 160.3313 43.0928 167.7308 45.9515 -73.3492 -59.7449 62.1591 -178.6108 179.9781 -0.1423 -59.9381 119.9415 59.8679 -120.2525 61.1138 -179.8914 -60.8528 -59.4994 59.4954 178.534 -178.2119 -59.2171 59.8216 60.3345 -60.1314 -179.8987 -177.1403 62.3938 -57.3735 -59.2631 -179.7291 60.5037 -60.6449 179.643 59.9706 176.8021 57.0899 -62.5824 58.9202 -60.7919 179.5358 179.8734 0.1828 -0.0136 -179.7042 179.8688 -0.1008 -0.2483 179.7822 -52.3344 127.4053 64.6803 -115.58 -172.7117 7.028 95.3793 -82.161 -24.5038 157.956 -142.3481 40.1116 165.9007 -15.3872 -75.4069 103.3052 41.9353 -139.3526 179.3848 -0.7095 -0.3645 179.5413 -179.6342 0.2069 0.108 179.9491 0.3229 -179.5848 -179.9805 0.1119 0.2037 -179.6403 -179.8259 0.33 61.2386 -116.786 -121.3029 60.6726 -177.9372 2.9995 0.0736 -178.9897 177.2937 -1.6689 -0.7808 -179.7434 0.605 -178.8858 179.6872 0.1963 -78.8325 161.7029 41.8842 102.1017 -17.3629 -137.1816 0.8107 -179.439 179.7811 -0.4686 -0.5813 179.8687 178.9149 -0.635 -63.6159 59.2063 174.9171 52.7581 175.5804 -68.7088 173.1163 -64.0615 51.6493 -0.1275 179.4191 -179.8756 -0.3289</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="129">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="g:primbasis">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <list cmlx:templateRef="symmadaptcart">
                     <array dataType="xsd:integer" dictRef="cc:adapted" size="1">880</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">848</array>
                     <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                  </list>
                  <scalar dataType="xsd:integer" dictRef="g:primbasis">1344</scalar>
                  <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">880</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener">3443.1473292273</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= 848 RedAO= T EigKep= 1.13D-06 NBF= 848</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 841 1.00D-06 EigRej= 8.74D-07 NBFU= 841</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 21 out of a maximum of 296</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">0.00306 0.00311 0.00312 0.00341 0.00389 0.00421 0.00459 0.00667 0.00752 0.00855 0.01011 0.01434 0.01489 0.01628 0.01691 0.01769 0.01816 0.02199 0.02203 0.02227 0.02237 0.02242 0.02255 0.02261 0.02263 0.02274 0.02284 0.02291 0.02295 0.02308 0.02320 0.04114 0.04280 0.05057 0.05245 0.05340 0.05358 0.05385 0.05417 0.05421 0.05474 0.05571 0.05573 0.05677 0.05829 0.06084 0.06292 0.07144 0.07735 0.07891 0.08827 0.10185 0.10332 0.10597 0.10784 0.11360 0.11472 0.11591 0.13648 0.13877 0.14920 0.15144 0.15263 0.15893 0.15984 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16001 0.16001 0.16002 0.16003 0.16014 0.16018 0.16059 0.16145 0.16330 0.20775 0.21470 0.21993 0.22037 0.22289 0.22371 0.22967 0.23262 0.24024 0.24227 0.24525 0.24830 0.24981 0.25013 0.25134 0.25426 0.25854 0.26427 0.26634 0.27081 0.27936 0.28581 0.29009 0.29195 0.29548 0.29946 0.30409 0.30719 0.30978 0.31740 0.33067 0.33403 0.33881 0.34132 0.34239 0.34499 0.34605 0.34611 0.34659 0.34674 0.34688 0.34713 0.34729 0.34778 0.34792 0.34924 0.34983 0.35435 0.35676 0.35778 0.35827 0.35866 0.35902 0.35937 0.36049 0.36727 0.37087 0.39879 0.42909 0.42977 0.43397 0.43913 0.44315 0.45953 0.46950 0.47025 0.47285 0.47768 0.47904 0.48305 0.48537 0.50238 0.54656 0.57245 0.59171 0.63283 0.77033 1.06883 1.10084 1.35662</array>
                  </module>
                  <module cmlx:templateRef="rfo">
                     <list cmlx:templateRef="rfo">
                        <scalar dataType="xsd:double" dictRef="g:lambda">-2.52229887e-09</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
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                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000011 0.000002 0.001151 0.000214</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
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                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.669034e-09</scalar>
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                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
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                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="57">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="57">1 2 3 4 4 5 6 7 7 8 9 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 15 15 16 16 17 17 18 19 20 22 22 24 24 25 25 26 26 28 28 28 29 29 30 31 31 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">27 27 27 21 28 20 21 31 32 23 10 11 12 13 16 17 33 34 35 36 37 38 39 40 41 15 20 21 23 18 19 18 42 19 43 44 45 22 24 25 26 27 29 46 30 47 31 48 49 30 50 51 52 53 54 55 56</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="57">1.3551 1.3529 1.3467 1.3299 1.4534 1.203 1.2003 1.412 1.4185 1.1521 1.5358 1.5389 1.5462 1.5461 1.4044 1.3971 1.0933 1.0931 1.0935 1.0922 1.0932 1.0941 1.0922 1.0941 1.0936 1.5341 1.5787 1.5597 1.4621 1.3994 1.3918 1.3872 1.0834 1.3957 1.0815 1.082 1.0832 1.5058 1.4043 1.3975 1.3928 1.5119 1.3927 1.0815 1.3925 1.0819 1.5149 1.0885 1.091 1.3906 1.0837 1.0834 1.0974 1.1022 1.0971 1.0997 1.0895</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="98">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="98">21 31 10 10 10 11 11 12 9 9 16 9 9 9 33 33 34 9 9 9 36 36 37 9 9 9 39 39 40 15 15 15 20 20 21 14 14 18 10 10 18 10 10 19 15 15 16 15 15 17 5 5 14 4 4 6 20 20 24 22 22 26 22 22 29 24 24 30 1 1 1 2 2 3 4 4 4 31 31 48 25 25 30 26 26 29 7 7 7 28 28 52 7 7 7 54 54 55</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="98">4 7 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 30 30 30 31 31 31 31 31 31 32 32 32 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="98">28 32 11 12 13 12 13 13 16 17 17 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 20 21 23 21 23 23 18 19 19 18 42 42 19 43 43 16 44 44 17 45 45 14 22 22 6 14 14 24 25 25 26 27 27 29 46 46 30 47 47 2 3 24 3 24 24 31 48 49 48 49 49 30 50 50 29 51 51 28 52 53 52 53 53 54 55 56 55 56 56</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="98">117.0269 113.4412 112.3834 109.2131 109.2787 108.2432 108.2298 109.4502 119.8865 123.1008 117.0126 111.7815 109.5572 111.8084 107.5437 108.4192 107.5503 111.8531 110.7894 110.1614 107.8614 107.7947 108.2502 111.8669 110.1853 110.7977 107.7593 107.9232 108.1741 107.4255 111.9394 111.9102 105.6681 109.561 110.0903 119.1794 122.0901 118.7091 121.9036 119.9294 118.1669 121.5977 120.5449 117.8573 120.2575 119.9867 119.7553 120.5186 120.2889 119.1914 119.8083 122.5322 117.5751 126.3131 109.5101 124.1118 121.6392 119.088 119.2282 119.9729 121.163 118.8639 120.4445 119.6836 119.8678 120.3812 119.3498 120.2637 106.4955 107.3267 111.8351 107.189 111.7631 111.915 110.3671 104.3723 109.3949 110.8346 111.0243 110.6469 120.1194 119.541 120.3392 119.8481 119.751 120.3996 108.507 111.1188 111.047 109.5061 108.7768 107.8494 110.9092 111.5076 106.8843 109.394 108.8677 109.203</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="98">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="1">A99</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="1">8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="1">23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="1">14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="1">1</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="1">-1</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">180.612</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="3">-DE/DX|=|0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="128">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="128">28 28 21 21 21 32 32 32 31 31 31 11 11 12 12 13 13 10 10 10 12 12 12 13 13 13 10 10 10 11 11 11 13 13 13 10 10 10 11 11 11 12 12 12 9 9 17 17 9 9 16 16 20 20 21 21 23 23 15 15 21 21 23 23 15 15 20 20 23 23 14 14 19 19 14 14 18 18 10 10 42 42 10 10 43 43 5 5 14 14 20 20 25 25 20 20 24 24 22 22 27 27 22 22 22 26 26 26 22 22 46 46 24 24 47 47 4 4 4 48 48 48 49 49 49 25 25 50</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="128">4 4 4 4 4 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 28 28 28 28 28 28 28 28 28 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="128">21 21 28 28 28 31 31 31 32 32 32 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 15 15 15 15 15 15 20 20 20 20 20 20 21 21 21 21 21 21 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 29 29 29 29 30 30 30 30 31 31 31 31 31 31 31 31 31 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="128">6 14 31 48 49 28 52 53 54 55 56 16 17 16 17 16 17 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 18 42 18 42 19 43 19 43 18 19 18 19 18 19 5 22 5 22 5 22 4 6 4 6 4 6 16 44 16 44 17 45 17 45 15 44 15 44 15 45 15 45 24 25 24 25 26 27 26 27 29 46 29 46 30 47 30 47 1 2 3 1 2 3 30 50 30 50 29 51 29 51 7 52 53 7 52 53 7 52 53 26 51 26</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="128">-9.0924 168.057 -78.242 162.6292 44.1976 161.0496 40.6015 -79.445 -61.1209 61.0621 -179.6586 179.8733 -0.2552 -59.991 119.8805 59.7099 -120.4186 60.9752 -179.9181 -60.7863 -59.7206 59.3861 178.5179 -178.256 -59.1493 59.9826 60.272 -60.1082 -179.8596 -177.08 62.5398 -57.2116 -59.323 -179.7032 60.5454 -60.0758 -179.9247 60.398 177.2443 57.3954 -62.2819 59.4789 -60.37 179.9527 -179.9268 0.2061 0.194 -179.6731 179.7622 -0.133 -0.3629 179.7419 -54.5398 123.7526 61.028 -120.6796 -174.8362 3.4562 95.2863 -81.4594 -24.3667 158.8877 -142.9391 40.3152 169.4778 -13.2965 -73.8886 103.3371 44.3308 -138.4434 178.1746 -2.082 -0.1759 179.5674 -178.2904 1.3344 0.0097 179.6346 0.0722 -179.6717 179.9416 0.1977 0.2685 -179.3605 -179.8336 0.5375 66.2291 -111.3214 -117.1203 65.3292 -177.2536 2.9128 0.2935 -179.5401 176.7878 -2.4804 -0.8226 179.9092 0.2978 -178.8697 -179.8648 0.9677 -80.8354 159.8685 39.6302 99.3292 -19.9669 -140.2052 0.7621 -179.4579 -179.971 -0.191 -0.3652 -179.9558 178.7947 -0.7959 -68.2237 53.2201 170.8585 46.9003 168.344 -74.0175 170.2982 -68.258 49.3805 -0.1635 179.4244 -179.9417</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="128">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.dispersion">
                     <scalar dataType="xsd:string" dictRef="g:empdispersion">Grimme-D3</scalar>
                     <scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.0703994759</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">C24H24F3NO4</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="F"
                                 id="a1"
                                 x3="-3.77877"
                                 y3="1.119674"
                                 z3="-1.440684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="-4.501316"
                                 y3="2.235289"
                                 z3="0.24262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="-3.371246"
                                 y3="0.436451"
                                 z3="0.564412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.703664"
                                 y3="-2.119652"
                                 z3="1.183931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.224765"
                                 y3="-0.391517"
                                 z3="-1.340349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.142457"
                                 y3="-2.90411"
                                 z3="0.181842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-3.988021"
                                 y3="-2.519008"
                                 z3="-0.471231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-0.6625"
                                 y3="0.483623"
                                 z3="3.032567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="5.709263"
                                 y3="-0.154013"
                                 z3="-0.448122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.227657"
                                 y3="-0.245596"
                                 z3="-0.103663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="6.546047"
                                 y3="0.359611"
                                 z3="0.723328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="6.224556"
                                 y3="-1.547387"
                                 z3="-0.832957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="5.895095"
                                 y3="0.807198"
                                 z3="-1.629658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.029774"
                                 y3="-0.550058"
                                 z3="0.723687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.465825"
                                 y3="-0.44261"
                                 z3="0.455966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.3168"
                                 y3="-0.696716"
                                 z3="-1.06096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
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2.32462 2.34163 2.34863 2.37680 2.39513 2.39672 2.41676 2.42707 2.43379 2.43634 2.44476 2.44893 2.45716 2.46319 2.47399 2.48987 2.49703 2.50682 2.51351 2.52614 2.53341 2.54200 2.54839 2.55220 2.55257 2.55562 2.56526 2.56763 2.57914 2.59032 2.60437 2.60682 2.61085 2.62753 2.64286 2.65387 2.66429 2.66844 2.67436 2.68709 2.68825 2.69854 2.71539 2.72131 2.73207 2.73855 2.74392 2.74503 2.74959 2.75740 2.76751 2.77064 2.77434 2.78680 2.78762 2.79683 2.80393 2.80912 2.81001 2.82263 2.82985 2.83271 2.84635 2.84882 2.85677 2.86409 2.87159 2.87735 2.88115 2.89977 2.90170 2.91078 2.91976 2.92782 2.93800 2.94976 2.95595 2.96160 2.96636 2.97099 2.98365 2.99801 3.00709 3.01325 3.02430 3.03528 3.04106 3.04742 3.05417 3.07403 3.08020 3.08375 3.09916 3.12197 3.13015 3.14453 3.16125 3.16817 3.18637 3.19821 3.20660 3.21610 3.22432 3.22952 3.24362 3.25051 3.27694 3.27914 3.28983 3.30276 3.31310 3.33493 3.34093 3.35520 3.38837 3.40374 3.42512 3.43855 3.44329 3.49496 3.51068 3.53180 3.53930 3.55339 3.58995 3.61609 3.62872 3.64806 3.67254 3.71926 3.72482 3.73881 3.75596 3.76130 3.77078 3.77551 3.78395 3.78595 3.78626 3.78970 3.80263 3.81736 3.82100 3.82153 3.83276 3.83772 3.84646 3.86525 3.86724 3.90112 3.94047 3.95010 3.98157 3.99959 4.02156 4.02710 4.05829 4.07801 4.08882 4.09131 4.12883 4.14447 4.16092 4.16992 4.18497 4.19469 4.20287 4.21517 4.22651 4.25211 4.28249 4.28590 4.29886 4.32127 4.35732 4.48867 4.71789 4.73804 4.84828 4.87220 4.97841 4.98780 5.12175 5.13718 5.16441 5.24053 5.28519 5.29889 5.44872 5.45747 5.69206 5.74123 5.79314 5.93250 6.35506 6.39295 6.41172 6.45084 6.46044 6.51910 6.53286 6.80208 6.83103 23.54067 23.64557 23.65467 23.80580 23.83477 23.84969 23.89390 23.91570 23.94011 23.94400 23.95509 23.97502 23.97709 23.98340 23.98596 23.99567 24.00557 24.08210 24.09003 24.09963 24.13114 24.19748 24.21349 24.42562 35.92227 49.93133 49.94795 50.01804 50.04304 66.79026 66.79332 66.84463</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">3.5671 1.3665 -2.1511</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.3839</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-177.3589 -166.8246 -197.3814</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">8.4118 3.2057 -1.8550</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">3.1627 13.6970 -16.8597 8.4118 3.2057 -1.8550</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-0.6785 43.6762 -46.6159 -99.4243 -19.3872 -23.1837 -19.9455 -36.4389 3.2975 3.9268</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-12444.6435 -4416.9909 -1709.6343 25.7416 69.7358 58.3935 -39.7539 64.1199 -26.0448 -2853.1274 -2347.4217 -1105.7035 42.3851 5.8693 33.3236</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">C24H24F3NO4</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="F"
                                 id="a1"
                                 x3="-3.8483"
                                 y3="1.104535"
                                 z3="-1.317851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="-4.444812"
                                 y3="2.251602"
                                 z3="0.424585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="-3.306132"
                                 y3="0.418195"
                                 z3="0.67515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.799343"
                                 y3="-2.139013"
                                 z3="1.187522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.203892"
                                 y3="-0.453257"
                                 z3="-1.323531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.08409"
                                 y3="-2.980872"
                                 z3="0.268866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-4.036367"
                                 y3="-2.449612"
                                 z3="-0.626513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-0.677042"
                                 y3="0.487615"
                                 z3="3.087197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="5.702317"
                                 y3="-0.141569"
                                 z3="-0.443921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.214874"
                                 y3="-0.254468"
                                 z3="-0.078561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="6.53888"
                                 y3="0.477325"
                                 z3="0.689787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="6.261137"
                                 y3="-1.551753"
                                 z3="-0.743467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="5.853613"
                                 y3="0.749334"
                                 z3="-1.698427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.051554"
                                 y3="-0.597504"
                                 z3="0.792808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.454253"
                                 y3="-0.492096"
                                 z3="0.519112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.306473"
                                 y3="-0.796203"
                                 z3="-1.002548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.698014"
                                 y3="0.158311"
                                 z3="1.152085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.954343"
                                 y3="-0.916398"
                                 z3="-0.717047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.339004"
                                 y3="0.04559"
                                 z3="1.44934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-0.798185"
                                 y3="0.161837"
                                 z3="-0.372618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-0.554412"
                                 y3="-2.072368"
                                 z3="0.724603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-0.904801"
                                 y3="1.660455"
                                 z3="-0.272089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-0.415625"
                                 y3="-0.001639"
                                 z3="2.077419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-2.14817"
                                 y3="2.305419"
                                 z3="-0.171631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="0.260241"
                                 y3="2.429912"
                                 z3="-0.331089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-2.209787"
                                 y3="3.696442"
                                 z3="-0.138096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-3.435196"
                                 y3="1.515765"
                                 z3="-0.094498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-2.5249"
                                 y3="-3.376798"
                                 z3="0.955413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="0.189374"
                                 y3="3.820604"
                                 z3="-0.308022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-1.044248"
                                 y3="4.454934"
                                 z3="-0.209885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-3.032872"
                                 y3="-3.43069"
                                 z3="-0.470777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-4.286553"
                                 y3="-2.10827"
                                 z3="-1.980439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="6.497602"
                                 y3="-0.126283"
                                 z3="1.600443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="7.585811"
                                 y3="0.537113"
                                 z3="0.381293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="6.208058"
                                 y3="1.491088"
                                 z3="0.931921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.740281"
                                 y3="-2.026685"
                                 z3="-1.577748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.160082"
                                 y3="-2.20259"
                                 z3="0.129095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="7.322109"
                                 y3="-1.489558"
                                 z3="-1.003509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.319834"
                                 y3="0.336557"
                                 z3="-2.557292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="6.908944"
                                 y3="0.838785"
                                 z3="-1.972902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="5.46366"
                                 y3="1.753664"
                                 z3="-1.510773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.657186"
                                 y3="-1.136324"
                                 z3="-1.969533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="4.347226"
                                 y3="0.579835"
                                 z3="1.907336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="1.286098"
                                 y3="-1.343967"
                                 z3="-1.4528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="1.978613"
                                 y3="0.387535"
                                 z3="2.411882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="1.221812"
                                 y3="1.94082"
                                 z3="-0.407039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-3.171603"
                                 y3="4.18249"
                                 z3="-0.042005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-3.353454"
                                 y3="-3.340568"
                                 z3="1.660378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-1.873099"
                                 y3="-4.224728"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="1.101504"
                                 y3="4.403061"
                                 z3="-0.363421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-1.103992"
                                 y3="5.536334"
                                 z3="-0.182198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-2.199469"
                                 y3="-3.25728"
                                 z3="-1.163404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-3.431426"
                                 y3="-4.439296"
                                 z3="-0.667561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-3.387327"
                                 y3="-1.692785"
                                 z3="-2.452089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-4.633357"
                                 y3="-2.977541"
                                 z3="-2.557936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-5.065846"
                                 y3="-1.346957"
                                 z3="-1.976019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C24H24F3NO4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">423.25630959999967</scalar>
                        </property>
                        <formula convention="iupac:inchi" inline="InChI=1/24C.3F.N.4O.24H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;1;2;3;8;4;5;6;7;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:56nF0F0F0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.8483,1.1045,-1.3179;-4.4448,2.2516,.4246;-3.3061,.4182,.6752;-1.7993,-2.139,1.1875;-1.2039,-.4533,-1.3235;.0841,-2.9809,.2689;-4.0364,-2.4496,-.6265;-.677,.4876,3.0872;5.7023,-.1416,-.4439;4.2149,-.2545,-.0786;6.5389,.4773,.6898;6.2611,-1.5518,-.7435;5.8536,.7493,-1.6984;-.0516,-.5975,.7928;1.4543,-.4921,.5191;3.3065,-.7962,-1.0025;3.698,.1583,1.1521;1.9543,-.9164,-.717;2.339,.0456,1.4493;-.7982,.1618,-.3726;-.5544,-2.0724,.7246;-.9048,1.6605,-.2721;-.4156,-.0016,2.0774;-2.1482,2.3054,-.1716;.2602,2.4299,-.3311;-2.2098,3.6964,-.1381;-3.4352,1.5158,-.0945;-2.5249,-3.3768,.9554;.1894,3.8206,-.308;-1.0442,4.4549,-.2099;-3.0329,-3.4307,-.4708;-4.2866,-2.1083,-1.9804;6.4976,-.1263,1.6004;7.5858,.5371,.3813;6.2081,1.4911,.9319;5.7403,-2.0267,-1.5777;6.1601,-2.2026,.1291;7.3221,-1.4896,-1.0035;5.3198,.3366,-2.5573;6.9089,.8388,-1.9729;5.4637,1.7537,-1.5108;3.6572,-1.1363,-1.9695;4.3472,.5798,1.9073;1.2861,-1.344,-1.4528;1.9786,.3875,2.4119;1.2218,1.9408,-.407;-3.1716,4.1825,-.042;-3.3535,-3.3406,1.6604;-1.8731,-4.2247,1.1711;1.1015,4.4031,-.3634;-1.104,5.5363,-.1822;-2.1995,-3.2573,-1.1634;-3.4314,-4.4393,-.6676;-3.3873,-1.6928,-2.4521;-4.6334,-2.9775,-2.5579;-5.0658,-1.347,-1.976;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2136471 0.0938404 0.0757361</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= 865 865 865 865 865 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= 848 RedAO= T EigKep= 1.17D-06 NBF= 848</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 841 1.00D-06 EigRej= 8.49D-07 NBFU= 841</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= 864 862 863 864 864 MxSgAt= 56 MxSgA2= 56.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.40338744e+00 5.37634444e-01 -8.46302502e-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">9 9 9 8 8 8 8 7 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002489878 0.007984535 -0.013940630</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013328494 0.000237815 0.007577069</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002211930 -0.013453274 -0.004882915</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008445352 -0.001339714 0.006438978</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002738061 0.004448792 -0.011842275</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008664778 -0.001304210 -0.011354192</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004515612 -0.002459216 0.006761846</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002543994 -0.003530541 0.006379191</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000197527 -0.000411225 0.000764426</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000749316 0.000345835 0.000034100</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002977562 -0.001685256 0.004120277</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003033465 -0.001226500 -0.004541663</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000847303 0.005548961 -0.000306492</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000970555 -0.004195359 0.004828131</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000317951 0.001041047 -0.000095708</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001497140 0.003202985 -0.004467577</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002123914 -0.002494495 0.004858642</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002034873 0.002726165 -0.004197614</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001457093 -0.003465141 0.004257210</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000195175 0.001035986 0.005716859</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001572650 0.001688091 0.004042554</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000816850 -0.000828732 -0.002427940</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001794565 0.000807476 -0.002418817</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000188745 0.000606633 0.001375762</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006206209 0.000428383 0.000136587</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005294178 0.002157167 0.001917172</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008541370 0.002615615 0.007190179</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003741791 -0.008642996 -0.007279831</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004006802 0.001707422 0.002489444</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001462992 0.002777037 0.004315534</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008398132 -0.004555150 -0.005257044</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004898239 0.010169565 -0.005036019</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000305582 -0.001513502 -0.000302611</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001567621 0.000655864 -0.000197239</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001012768 0.000625498 0.001060752</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000854789 0.000714350 -0.001001667</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000362730 -0.001830812 0.000263625</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001680691 0.000584201 0.000450765</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000744676 0.000240710 -0.001232800</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001799708 0.000276128 0.000162191</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001092871 0.000220439 0.001602793</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000362228 0.000341062 -0.000317470</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000023167 -0.000269724 0.000377969</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002088393 -0.000751753 -0.000283451</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001093198 -0.000289772 0.000236832</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000154307 -0.000683009 -0.000582278</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001757229 -0.001006218 -0.001222542</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001209565 0.001166286 0.001006053</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002333709 0.001048853 0.000714993</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001128028 0.000637019 0.000906053</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000464399 0.000797964 0.001267877</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000319336 0.001298910 0.002017570</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001708681 -0.000536795 -0.000961739</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002138258 0.000440974 0.001177975</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000305161 -0.002111624 -0.001699433</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000868394 0.000007248 0.001400542</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.013940630</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.003797972</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">-1584.66715116016</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1584.66715239311</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001232947</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1584.66715239538</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002270</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1584.66715240432</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008937</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1584.66715240517</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000849</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1584.66715240516</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000011</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1584.66715240568</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000529</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1584.66715240570</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</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">-1584.66715241</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.578531301885e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.058345744180e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.982621536966e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NGot=  1415577600 LenX=  1414012154 LenY=  1413236874</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">PT231468.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Mon Oct  7 19:30:18 2024</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="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">F F F O O O O N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="56">-0.026730 -0.110983 0.002556 0.173134 -0.039348 -0.127626 -0.124573 -0.244653 0.168880 0.953061 -0.480732 -0.544266 -0.551592 1.119610 0.869926 -0.556551 -0.789213 -0.674576 -0.576200 -0.519469 -0.814766 0.137418 0.030906 -0.266442 -0.315990 0.156797 0.573377 -0.274156 -0.043198 -0.222891 -0.156571 -0.238826 0.142772 0.149443 0.139215 0.139450 0.148052 0.140551 0.139304 0.143213 0.141888 0.117226 0.128277 0.145847 0.143874 0.209940 0.142098 0.183647 0.180982 0.133035 0.136246 0.160185 0.140372 0.135852 0.120113 0.152104</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="117">-24.71783 -24.71523 -24.71250 -19.18572 -19.15866 -19.13557 -19.12467 -14.32626 -10.43733 -10.33029 -10.31310 -10.26678 -10.23988 -10.22951 -10.22859 -10.22544 -10.22441 -10.21299 -10.21104 -10.21075 -10.20859 -10.20770 -10.20519 -10.20441 -10.19879 -10.19302 -10.19183 -10.18838 -10.18821 -10.17090 -10.16998 -10.16910 -1.32276 -1.23614 -1.23164 -1.13450 -1.09737 -1.05044 -1.03596 -0.93058 -0.90372 -0.88948 -0.85372 -0.82267 -0.81072 -0.79737 -0.78251 -0.76727 -0.74305 -0.72227 -0.70076 -0.69858 -0.69582 -0.67202 -0.65127 -0.64640 -0.63506 -0.62753 -0.61503 -0.60085 -0.59698 -0.58155 -0.57579 -0.56696 -0.55995 -0.53914 -0.53598 -0.51242 -0.50319 -0.50134 -0.49663 -0.49000 -0.48507 -0.48002 -0.47676 -0.47435 -0.47415 -0.46833 -0.46685 -0.46584 -0.45416 -0.44385 -0.44331 -0.44083 -0.43795 -0.43542 -0.42929 -0.42712 -0.42152 -0.41708 -0.41059 -0.40444 -0.40150 -0.39753 -0.39543 -0.39089 -0.38430 -0.38350 -0.37982 -0.37974 -0.37512 -0.37292 -0.36921 -0.36212 -0.35338 -0.34680 -0.34228 -0.33394 -0.33157 -0.31953 -0.30703 -0.29768 -0.29210 -0.28801 -0.27181 -0.26296 -0.26057</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">F F F O O O O N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="56">-0.025315 -0.102404 0.001921 0.156386 -0.044157 -0.128270 -0.141129 -0.223733 0.172747 0.958021 -0.479762 -0.543939 -0.546174 1.165360 0.946836 -0.552572 -0.817547 -0.665755 -0.589232 -0.493527 -0.822572 0.158694 -0.033173 -0.234627 -0.282420 0.162286 0.510296 -0.249825 -0.180005 -0.219846 -0.155828 -0.262014 0.143519 0.150123 0.139832 0.139823 0.148578 0.141438 0.139821 0.144173 0.141846 0.119737 0.129942 0.152698 0.146091 0.206119 0.145369 0.185819 0.183186 0.136266 0.138682 0.162847 0.144347 0.147149 0.120958 0.152918</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.56100333e+00 6.74422763e-01 -9.97207673e-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">3.9677 1.7142 -2.5346</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.0105</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-179.4174 -167.9776 -197.8340</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">7.5114 3.1820 -2.0156</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">2.3256 13.7654 -16.0910 7.5114 3.1820 -2.0156</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">15.6961 49.4442 -46.0969 -94.6487 -12.4523 -21.9605 -21.5014 -36.2961 -2.2258 6.6701</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-12442.8208 -4362.4083 -1784.2788 -5.2485 43.0463 57.1267 -46.4387 67.3629 -14.0441 -2850.6285 -2344.9794 -1105.4485 31.2647 -3.3747 35.8052</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
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                        z3="1.17107">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a50"
                        x3="1.101504"
                        y3="4.403061"
                        z3="-0.363421">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a51"
                        x3="-1.103992"
                        y3="5.536334"
                        z3="-0.182198">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a52"
                        x3="-2.199469"
                        y3="-3.25728"
                        z3="-1.163404">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a53"
                        x3="-3.431426"
                        y3="-4.439296"
                        z3="-0.667561">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a54"
                        x3="-3.387327"
                        y3="-1.692785"
                        z3="-2.452089">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a55"
                        x3="-4.633357"
                        y3="-2.977541"
                        z3="-2.557936">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a56"
                        x3="-5.065846"
                        y3="-1.346957"
                        z3="-1.976019">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
               </atomArray>
               <bondArray/>
               <formula concise="C24H24F3NO4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">423.25630959999967</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1/24C.3F.N.4O.24H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;1;2;3;8;4;5;6;7;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:56nF0F0F0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.8483,1.1045,-1.3179;-4.4448,2.2516,.4246;-3.3061,.4182,.6752;-1.7993,-2.139,1.1875;-1.2039,-.4533,-1.3235;.0841,-2.9809,.2689;-4.0364,-2.4496,-.6265;-.677,.4876,3.0872;5.7023,-.1416,-.4439;4.2149,-.2545,-.0786;6.5389,.4773,.6898;6.2611,-1.5518,-.7435;5.8536,.7493,-1.6984;-.0516,-.5975,.7928;1.4543,-.4921,.5191;3.3065,-.7962,-1.0025;3.698,.1583,1.1521;1.9543,-.9164,-.717;2.339,.0456,1.4493;-.7982,.1618,-.3726;-.5544,-2.0724,.7246;-.9048,1.6605,-.2721;-.4156,-.0016,2.0774;-2.1482,2.3054,-.1716;.2602,2.4299,-.3311;-2.2098,3.6964,-.1381;-3.4352,1.5158,-.0945;-2.5249,-3.3768,.9554;.1894,3.8206,-.308;-1.0442,4.4549,-.2099;-3.0329,-3.4307,-.4708;-4.2866,-2.1083,-1.9804;6.4976,-.1263,1.6004;7.5858,.5371,.3813;6.2081,1.4911,.9319;5.7403,-2.0267,-1.5777;6.1601,-2.2026,.1291;7.3221,-1.4896,-1.0035;5.3198,.3366,-2.5573;6.9089,.8388,-1.9729;5.4637,1.7537,-1.5108;3.6572,-1.1363,-1.9695;4.3472,.5798,1.9073;1.2861,-1.344,-1.4528;1.9786,.3875,2.4119;1.2218,1.9408,-.407;-3.1716,4.1825,-.042;-3.3535,-3.3406,1.6604;-1.8731,-4.2247,1.1711;1.1015,4.4031,-.3634;-1.104,5.5363,-.1822;-2.1995,-3.2573,-1.1634;-3.4314,-4.4393,-.6676;-3.3873,-1.6928,-2.4521;-4.6334,-2.9775,-2.5579;-5.0658,-1.347,-1.976;</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 Cyflumetofen CONF557 gas</scalar>
                  </module>
                  <module cmlx:templateRef="l101.redundantcoords">
                     <scalar cmlx:templateRef="redundant"
                             dataType="xsd:string"
                             dictRef="g:redundant">Redundant internal coordinates found in file.  (old form).</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="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">19 19 19 16 16 16 16 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="56">18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">1 1 1 0 0 0 0 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="56">6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /usr/local/gaussian/gaussian16/g16/l101.exe)</scalar>
                     <scalar dataType="xsd:string" dictRef="x:l101">Structure from the checkpoint file:  "opt-b3lyp-pople.chk"</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="57">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="57">1 2 3 4 4 5 6 7 7 8 9 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 15 15 16 16 17 17 18 19 20 22 22 24 24 25 25 26 26 28 28 28 29 29 30 31 31 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">27 27 27 21 28 20 21 31 32 23 10 11 12 13 16 17 33 34 35 36 37 38 39 40 41 15 20 21 23 18 19 18 42 19 43 44 45 22 24 25 26 27 29 46 30 47 31 48 49 30 50 51 52 53 54 55 56</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="57">1.3551 1.3529 1.3467 1.3299 1.4534 1.203 1.2003 1.412 1.4185 1.1521 1.5358 1.5389 1.5462 1.5461 1.4044 1.3971 1.0933 1.0931 1.0935 1.0922 1.0932 1.0941 1.0922 1.0941 1.0936 1.5341 1.5787 1.5597 1.4621 1.3994 1.3918 1.3872 1.0834 1.3957 1.0815 1.082 1.0832 1.5058 1.4043 1.3975 1.3928 1.5119 1.3927 1.0815 1.3925 1.0819 1.5149 1.0885 1.091 1.3906 1.0837 1.0834 1.0974 1.1022 1.0971 1.0997 1.0895</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="98">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="98">21 31 10 10 10 11 11 12 9 9 16 9 9 9 33 33 34 9 9 9 36 36 37 9 9 9 39 39 40 15 15 15 20 20 21 14 14 18 10 10 18 10 10 19 15 15 16 15 15 17 5 5 14 4 4 6 20 20 24 22 22 26 22 22 29 24 24 30 1 1 1 2 2 3 4 4 4 31 31 48 25 25 30 26 26 29 7 7 7 28 28 52 7 7 7 54 54 55</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="98">4 7 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 30 30 30 31 31 31 31 31 31 32 32 32 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="98">28 32 11 12 13 12 13 13 16 17 17 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 20 21 23 21 23 23 18 19 19 18 42 42 19 43 43 16 44 44 17 45 45 14 22 22 6 14 14 24 25 25 26 27 27 29 46 46 30 47 47 2 3 24 3 24 24 31 48 49 48 49 49 30 50 50 29 51 51 28 52 53 52 53 53 54 55 56 55 56 56</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="98">117.0269 113.4412 112.3834 109.2131 109.2787 108.2432 108.2298 109.4502 119.8865 123.1008 117.0126 111.7815 109.5572 111.8084 107.5437 108.4192 107.5503 111.8531 110.7894 110.1614 107.8614 107.7947 108.2502 111.8669 110.1853 110.7977 107.7593 107.9232 108.1741 107.4255 111.9394 111.9102 105.6681 109.561 110.0903 119.1794 122.0901 118.7091 121.9036 119.9294 118.1669 121.5977 120.5449 117.8573 120.2575 119.9867 119.7553 120.5186 120.2889 119.1914 119.8083 122.5322 117.5751 126.3131 109.5101 124.1118 121.6392 119.088 119.2282 119.9729 121.163 118.8639 120.4445 119.6836 119.8678 120.3812 119.3498 120.2637 106.4955 107.3267 111.8351 107.189 111.7631 111.915 110.3671 104.3723 109.3949 110.8346 111.0243 110.6469 120.1194 119.541 120.3392 119.8481 119.751 120.3996 108.507 111.1188 111.047 109.5061 108.7768 107.8494 110.9092 111.5076 106.8843 109.394 108.8677 109.203</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="98">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="2">A99 A100</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="2">8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="2">23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="2">14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="2">1 1</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="2">-1 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">180.612</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="2">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">178.4182</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="129">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="129">28 28 21 21 21 32 32 32 31 31 31 11 11 12 12 13 13 10 10 10 12 12 12 13 13 13 10 10 10 11 11 11 13 13 13 10 10 10 11 11 11 12 12 12 9 9 17 17 9 9 16 16 20 20 21 21 23 23 15 15 21 21 23 23 15 15 20 20 23 23 14 14 19 19 14 14 18 18 10 10 42 42 10 10 43 43 5 5 14 14 20 20 25 25 20 20 24 24 22 22 27 27 22 22 22 26 26 26 22 22 46 46 24 24 47 47 4 4 4 48 48 48 49 49 49 25 25 50 50</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="129">4 4 4 4 4 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 28 28 28 28 28 28 28 28 28 29 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="129">21 21 28 28 28 31 31 31 32 32 32 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 15 15 15 15 15 15 20 20 20 20 20 20 21 21 21 21 21 21 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 29 29 29 29 30 30 30 30 31 31 31 31 31 31 31 31 31 30 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="129">6 14 31 48 49 28 52 53 54 55 56 16 17 16 17 16 17 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 18 42 18 42 19 43 19 43 18 19 18 19 18 19 5 22 5 22 5 22 4 6 4 6 4 6 16 44 16 44 17 45 17 45 15 44 15 44 15 45 15 45 24 25 24 25 26 27 26 27 29 46 29 46 30 47 30 47 1 2 3 1 2 3 30 50 30 50 29 51 29 51 7 52 53 7 52 53 7 52 53 26 51 26 51</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="129">-9.0924 168.057 -78.242 162.6292 44.1976 161.0496 40.6015 -79.445 -61.1209 61.0621 -179.6586 179.8733 -0.2552 -59.991 119.8805 59.7099 -120.4186 60.9752 -179.9181 -60.7863 -59.7206 59.3861 178.5179 -178.256 -59.1493 59.9826 60.272 -60.1082 -179.8596 -177.08 62.5398 -57.2116 -59.323 -179.7032 60.5454 -60.0758 -179.9247 60.398 177.2443 57.3954 -62.2819 59.4789 -60.37 179.9527 -179.9268 0.2061 0.194 -179.6731 179.7622 -0.133 -0.3629 179.7419 -54.5398 123.7526 61.028 -120.6796 -174.8362 3.4562 95.2863 -81.4594 -24.3667 158.8877 -142.9391 40.3152 169.4778 -13.2965 -73.8886 103.3371 44.3308 -138.4434 178.1746 -2.082 -0.1759 179.5674 -178.2904 1.3344 0.0097 179.6346 0.0722 -179.6717 179.9416 0.1977 0.2685 -179.3605 -179.8336 0.5375 66.2291 -111.3214 -117.1203 65.3292 -177.2536 2.9128 0.2935 -179.5401 176.7878 -2.4804 -0.8226 179.9092 0.2978 -178.8697 -179.8648 0.9677 -80.8354 159.8685 39.6302 99.3292 -19.9669 -140.2052 0.7621 -179.4579 -179.971 -0.191 -0.3652 -179.9558 178.7947 -0.7959 -68.2237 53.2201 170.8585 46.9003 168.344 -74.0175 170.2982 -68.258 49.3805 -0.1635 179.4244 -179.9417 -0.3538</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="129">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 1 out of a maximum of 2</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Second derivative matrix not updated -- analytic derivatives used.</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="162">0.00240 0.00269 0.00272 0.00328 0.00361 0.00375 0.00379 0.00458 0.00567 0.00673 0.00750 0.00806 0.01291 0.01482 0.01664 0.01675 0.01704 0.01754 0.01880 0.02076 0.02151 0.02246 0.02270 0.02337 0.02530 0.02549 0.02660 0.02702 0.02737 0.02754 0.02849 0.03960 0.04291 0.04504 0.04548 0.04561 0.04610 0.04623 0.04703 0.04781 0.04829 0.04939 0.05314 0.05375 0.05951 0.06034 0.06221 0.06863 0.07174 0.07694 0.08154 0.08553 0.08664 0.08717 0.09622 0.10298 0.11221 0.11744 0.11891 0.11941 0.12027 0.12109 0.12198 0.12296 0.12320 0.12574 0.12610 0.12749 0.12885 0.12967 0.13115 0.13293 0.13636 0.13942 0.14403 0.14570 0.14755 0.14777 0.15842 0.16056 0.17723 0.17865 0.18018 0.18110 0.18518 0.18775 0.18826 0.19074 0.19185 0.19306 0.19463 0.19679 0.20903 0.21900 0.22936 0.23232 0.23451 0.23668 0.23860 0.24269 0.24458 0.25039 0.26272 0.26479 0.26733 0.27084 0.27249 0.27934 0.29320 0.29658 0.30840 0.31503 0.31729 0.31955 0.32106 0.32390 0.32686 0.32999 0.33020 0.33083 0.33112 0.33254 0.33275 0.33310 0.33369 0.33497 0.34006 0.34100 0.34111 0.34224 0.34240 0.34493 0.35168 0.35613 0.35687 0.35845 0.35937 0.36111 0.36356 0.36365 0.36662 0.37254 0.37320 0.37494 0.39294 0.40796 0.41422 0.42988 0.43223 0.44926 0.46107 0.46391 0.46760 0.46816 0.48803 0.50432 0.50718 0.50911 0.56366 0.86309 0.88318 1.25069</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="8">Angle between quadratic step and forces= 74.18 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">0.00035716 0.00000006</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000003 0.00000000</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="286">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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="286">2.56081 2.55653 2.54495 2.51311 2.74656 2.27331 2.26827 2.66831 2.68063 2.17718 2.90227 2.90807 2.92183 2.92168 2.65399 2.64023 2.06607 2.06561 2.06645 2.06394 2.06592 2.06763 2.06401 2.06755 2.06660 2.89904 2.98330 2.94745 2.76303 2.64441 2.63019 2.62135 2.04732 2.63749 2.04367 2.04466 2.04693 2.84548 2.65373 2.64080 2.63199 2.85714 2.63180 2.04370 2.63137 2.04455 2.86277 2.05693 2.06174 2.62790 2.04781 2.04733 2.07385 2.08287 2.07327 2.07819 2.05877 2.04250 1.97992 1.96146 1.90613 1.90727 1.88920 1.88897 1.91027 2.09241 2.14851 2.04225 1.95095 1.91213 1.95142 1.87699 1.89227 1.87711 1.95220 1.93364 1.92268 1.88254 1.88137 1.88932 1.95244 1.92310 1.93378 1.88075 1.88362 1.88799 1.87493 1.95371 1.95320 1.84426 1.91220 1.92144 2.08007 2.13087 2.07186 2.12762 2.09316 2.06240 2.12228 2.10390 2.05700 2.09889 2.09416 2.09012 2.10345 2.09944 2.08028 2.09105 2.13859 2.05207 2.20458 1.91131 2.16616 2.12300 2.07848 2.08092 2.09392 2.11469 2.07457 2.10215 2.08887 2.09209 2.10105 2.08305 2.09900 1.85870 1.87320 1.95189 1.87080 1.95063 1.95328 1.92627 1.82164 1.90930 1.93443 1.93774 1.93115 2.09648 2.08638 2.10032 2.09174 2.09005 2.10137 1.89380 1.93939 1.93814 1.91124 1.89851 1.88233 1.93573 1.94617 1.86548 1.90928 1.90010 1.90595 3.15227 3.11398 -0.15869 2.93315 -1.36558 2.83842 0.77139 2.81085 0.70863 -1.38658 -1.06676 1.06574 -3.13563 3.13938 -0.00445 -1.04704 2.09231 1.04213 -2.10170 1.06422 -3.14016 -1.06092 -1.04232 1.03648 3.11573 -3.11115 -1.03235 1.04689 1.05194 -1.04909 -3.13914 -3.09063 1.09153 -0.99853 -1.03538 -3.13641 1.05672 -1.04852 -3.14028 1.05414 3.09350 1.00174 -1.08702 1.03810 -1.05366 3.14077 -3.14032 0.00360 0.00339 -3.13589 3.13744 -0.00232 -0.00633 3.13709 -0.95190 2.15989 1.06514 -2.10626 -3.05147 0.06032 1.66306 -1.42173 -0.42528 2.77311 -2.49476 0.70363 2.95795 -0.23207 -1.28960 1.80357 0.77372 -2.41629 3.10973 -0.03634 -0.00307 3.13404 -3.11176 0.02329 0.00017 3.13521 0.00126 -3.13586 3.14057 0.00345 0.00469 -3.13043 -3.13869 0.00938 1.15592 -1.94292 -2.04413 1.14021 -3.09366 0.05084 0.00512 -3.13357 3.08553 -0.04329 -0.01436 3.14001 0.00520 -3.12187 -3.13923 0.01689 -1.41084 2.79023 0.69168 1.73362 -0.34849 -2.44704 0.01330 -3.13213 -3.14109 -0.00333 -0.00637 -3.14082 3.12056 -0.01389 -1.19073 0.92887 2.98204 0.81856 2.93816 -1.29185 2.97227 -1.19133 0.86185 -0.00285 3.13155 -3.14058 -0.00617</array>
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                        <array dataType="xsd:integer" dictRef="g:atom3" size="98">28 32 11 12 13 12 13 13 16 17 17 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 20 21 23 21 23 23 18 19 19 18 42 42 19 43 43 16 44 44 17 45 45 14 22 22 6 14 14 24 25 25 26 27 27 29 46 46 30 47 47 2 3 24 3 24 24 31 48 49 48 49 49 30 50 50 29 51 51 28 52 53 52 53 53 54 55 56 55 56 56</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="98">117.0269 113.4412 112.3834 109.2131 109.2787 108.2432 108.2298 109.4502 119.8865 123.1008 117.0126 111.7815 109.5572 111.8084 107.5437 108.4192 107.5503 111.8531 110.7894 110.1614 107.8614 107.7947 108.2502 111.8669 110.1853 110.7977 107.7593 107.9232 108.1741 107.4255 111.9394 111.9102 105.6681 109.561 110.0903 119.1794 122.0901 118.7091 121.9036 119.9294 118.1669 121.5977 120.5449 117.8573 120.2575 119.9867 119.7553 120.5186 120.2889 119.1914 119.8083 122.5322 117.5751 126.3131 109.5101 124.1118 121.6392 119.088 119.2282 119.9729 121.163 118.8639 120.4445 119.6836 119.8678 120.3812 119.3498 120.2637 106.4955 107.3267 111.8351 107.189 111.7631 111.915 110.3671 104.3723 109.3949 110.8346 111.0243 110.6469 120.1194 119.541 120.3392 119.8481 119.751 120.3996 108.507 111.1188 111.047 109.5061 108.7768 107.8494 110.9092 111.5076 106.8843 109.394 108.8677 109.203</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="98">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="1">A99</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="1">8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="1">23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="1">14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="1">1</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="1">-1</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">180.612</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="3">-DE/DX|=|0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="128">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="128">28 28 21 21 21 32 32 32 31 31 31 11 11 12 12 13 13 10 10 10 12 12 12 13 13 13 10 10 10 11 11 11 13 13 13 10 10 10 11 11 11 12 12 12 9 9 17 17 9 9 16 16 20 20 21 21 23 23 15 15 21 21 23 23 15 15 20 20 23 23 14 14 19 19 14 14 18 18 10 10 42 42 10 10 43 43 5 5 14 14 20 20 25 25 20 20 24 24 22 22 27 27 22 22 22 26 26 26 22 22 46 46 24 24 47 47 4 4 4 48 48 48 49 49 49 25 25 50</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="128">4 4 4 4 4 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 28 28 28 28 28 28 28 28 28 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="128">21 21 28 28 28 31 31 31 32 32 32 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 15 15 15 15 15 15 20 20 20 20 20 20 21 21 21 21 21 21 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 29 29 29 29 30 30 30 30 31 31 31 31 31 31 31 31 31 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="128">6 14 31 48 49 28 52 53 54 55 56 16 17 16 17 16 17 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 18 42 18 42 19 43 19 43 18 19 18 19 18 19 5 22 5 22 5 22 4 6 4 6 4 6 16 44 16 44 17 45 17 45 15 44 15 44 15 45 15 45 24 25 24 25 26 27 26 27 29 46 29 46 30 47 30 47 1 2 3 1 2 3 30 50 30 50 29 51 29 51 7 52 53 7 52 53 7 52 53 26 51 26</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="128">-9.0924 168.057 -78.242 162.6292 44.1976 161.0496 40.6015 -79.445 -61.1209 61.0621 -179.6586 179.8733 -0.2552 -59.991 119.8805 59.7099 -120.4186 60.9752 -179.9181 -60.7863 -59.7206 59.3861 178.5179 -178.256 -59.1493 59.9826 60.272 -60.1082 -179.8596 -177.08 62.5398 -57.2116 -59.323 -179.7032 60.5454 -60.0758 -179.9247 60.398 177.2443 57.3954 -62.2819 59.4789 -60.37 179.9527 -179.9268 0.2061 0.194 -179.6731 179.7622 -0.133 -0.3629 179.7419 -54.5398 123.7526 61.028 -120.6796 -174.8362 3.4562 95.2863 -81.4594 -24.3667 158.8877 -142.9391 40.3152 169.4778 -13.2965 -73.8886 103.3371 44.3308 -138.4434 178.1746 -2.082 -0.1759 179.5674 -178.2904 1.3344 0.0097 179.6346 0.0722 -179.6717 179.9416 0.1977 0.2685 -179.3605 -179.8336 0.5375 66.2291 -111.3214 -117.1203 65.3292 -177.2536 2.9128 0.2935 -179.5401 176.7878 -2.4804 -0.8226 179.9092 0.2978 -178.8697 -179.8648 0.9677 -80.8354 159.8685 39.6302 99.3292 -19.9669 -140.2052 0.7621 -179.4579 -179.971 -0.191 -0.3652 -179.9558 178.7947 -0.7959 -68.2237 53.2201 170.8585 46.9003 168.344 -74.0175 170.2982 -68.258 49.3805 -0.1635 179.4244 -179.9417</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="128">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.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">880</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">848</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <scalar dataType="xsd:integer" dictRef="cc:basiscount">848</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:primbasis">1344</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">880</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:alphae">117</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:betae">117</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">3437.7087982503</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">-0.0713477041</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">C24H24F3NO4</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">0.2136471 0.0938404 0.0757361</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= 848 RedAO= T EigKep= 1.17D-06 NBF= 848</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 841 1.00D-06 EigRej= 8.49D-07 NBFU= 841</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= 864 863 863 863 864 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">-1584.66715240603</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1584.66715240573</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000298</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">-1584.66715241</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">1.578531301902e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.058345744157e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.982621536718e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NGot=  1415577600 LenX=  1414012154 LenY=  1413236874</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="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">17403 words used for storage of precomputed grid.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Two-electron integrals replicated using symmetry.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 1415577600 using IRadAn= 1.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 384.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoF2E skips out because all densities are zero.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">CalDSu exits because no D1Ps are significant.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">IRaf= 710000000 NMat= 168 IRICut= 420 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 168 NMatS0= 168 NMatT0= 0 NMatD0= 168 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">Raff kept on since 69.83% of shell-pairs survive, threshold= 0.20 IRatSp=70.</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= 8.47D-14 1.00D-09 XBig12= 3.33D+02 5.58D+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= 8.47D-14 1.00D-09 XBig12= 9.75D+01 1.95D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">168 vectors produced by pass 2 Test12= 8.47D-14 1.00D-09 XBig12= 1.05D+00 8.40D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">168 vectors produced by pass 3 Test12= 8.47D-14 1.00D-09 XBig12= 7.12D-03 5.85D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">168 vectors produced by pass 4 Test12= 8.47D-14 1.00D-09 XBig12= 2.28D-05 3.26D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">152 vectors produced by pass 5 Test12= 8.47D-14 1.00D-09 XBig12= 3.56D-08 1.50D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">55 vectors produced by pass 6 Test12= 8.47D-14 1.00D-09 XBig12= 4.33D-11 5.66D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 7 Test12= 8.47D-14 1.00D-09 XBig12= 5.36D-14 1.95D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 6.39D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 1050 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 297.32 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">362.954 3.626 291.037 -6.637 11.045 237.977</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">490.666 3.640 430.492 -14.942 44.262 408.309</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">PT153452S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Oct  8 00:52:21 2024</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="117">-24.71783 -24.71523 -24.71250 -19.18572 -19.15866 -19.13557 -19.12467 -14.32626 -10.43733 -10.33029 -10.31310 -10.26678 -10.23988 -10.22951 -10.22859 -10.22544 -10.22441 -10.21299 -10.21104 -10.21075 -10.20859 -10.20770 -10.20519 -10.20441 -10.19879 -10.19302 -10.19183 -10.18838 -10.18821 -10.17090 -10.16998 -10.16910 -1.32276 -1.23614 -1.23164 -1.13450 -1.09737 -1.05044 -1.03596 -0.93058 -0.90372 -0.88948 -0.85372 -0.82267 -0.81072 -0.79737 -0.78251 -0.76727 -0.74305 -0.72227 -0.70076 -0.69858 -0.69582 -0.67202 -0.65127 -0.64640 -0.63506 -0.62753 -0.61503 -0.60085 -0.59698 -0.58155 -0.57579 -0.56696 -0.55995 -0.53914 -0.53598 -0.51242 -0.50319 -0.50134 -0.49663 -0.49000 -0.48507 -0.48002 -0.47676 -0.47435 -0.47415 -0.46833 -0.46685 -0.46584 -0.45416 -0.44385 -0.44331 -0.44083 -0.43795 -0.43542 -0.42929 -0.42712 -0.42152 -0.41708 -0.41059 -0.40444 -0.40150 -0.39753 -0.39543 -0.39089 -0.38430 -0.38350 -0.37982 -0.37974 -0.37512 -0.37292 -0.36921 -0.36212 -0.35338 -0.34680 -0.34228 -0.33394 -0.33157 -0.31953 -0.30703 -0.29768 -0.29210 -0.28801 -0.27181 -0.26296 -0.26057</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="724">-0.07965 -0.05536 -0.04667 -0.03400 -0.02499 -0.01920 -0.01126 -0.00067 0.00730 0.01158 0.01427 0.01736 0.01929 0.02143 0.02277 0.02718 0.02980 0.03520 0.03648 0.04029 0.04221 0.04614 0.04835 0.05257 0.05444 0.05585 0.05847 0.06034 0.06647 0.06821 0.07003 0.07277 0.07824 0.07944 0.08113 0.08749 0.08991 0.09132 0.09578 0.09644 0.09849 0.09978 0.10697 0.10761 0.10974 0.11247 0.11376 0.11658 0.11829 0.12045 0.12410 0.12817 0.12916 0.13202 0.13436 0.13678 0.14092 0.14327 0.14545 0.14786 0.15003 0.15150 0.15404 0.15817 0.16066 0.16341 0.16553 0.16760 0.17056 0.17193 0.17468 0.17561 0.18227 0.18254 0.18427 0.18534 0.18811 0.18893 0.19038 0.19368 0.19544 0.19638 0.19843 0.20016 0.20361 0.20444 0.20689 0.20962 0.21214 0.21358 0.21575 0.21773 0.22067 0.22347 0.22406 0.22738 0.22828 0.22941 0.23050 0.23376 0.23669 0.23796 0.24111 0.24385 0.24448 0.24561 0.24955 0.25117 0.25331 0.25522 0.25593 0.25827 0.26045 0.26318 0.26555 0.26987 0.27138 0.27421 0.27744 0.27919 0.28037 0.28537 0.28722 0.28776 0.29149 0.29574 0.29616 0.29960 0.30041 0.30698 0.30715 0.31388 0.31521 0.31838 0.31996 0.32164 0.32441 0.32664 0.32680 0.33175 0.33416 0.33903 0.34174 0.34681 0.34754 0.35053 0.35230 0.35893 0.36032 0.36414 0.36546 0.36983 0.37124 0.37667 0.37791 0.38320 0.38403 0.38848 0.39605 0.39894 0.40120 0.40345 0.41090 0.41572 0.42248 0.43012 0.43061 0.43422 0.43684 0.44437 0.44644 0.44807 0.45829 0.45923 0.46535 0.46949 0.47348 0.47769 0.48600 0.48940 0.49510 0.50206 0.50573 0.51093 0.51349 0.51458 0.51881 0.52418 0.52783 0.53126 0.53559 0.53957 0.54320 0.54560 0.54780 0.55442 0.55664 0.55903 0.56225 0.56401 0.56978 0.57198 0.57347 0.58237 0.58409 0.58842 0.59410 0.60019 0.60454 0.60714 0.61432 0.61874 0.62246 0.62730 0.63179 0.63679 0.63888 0.64187 0.64439 0.64784 0.64996 0.65698 0.65994 0.66359 0.66783 0.67187 0.67396 0.67990 0.68087 0.68796 0.69220 0.69449 0.69966 0.70022 0.70203 0.70277 0.70827 0.71239 0.71721 0.72089 0.72185 0.72498 0.73087 0.73376 0.73945 0.74103 0.74455 0.74667 0.74902 0.75279 0.75602 0.76152 0.76276 0.76485 0.77367 0.77572 0.78418 0.78694 0.79483 0.80171 0.80941 0.81102 0.81725 0.82140 0.82531 0.82962 0.83388 0.84021 0.84692 0.84958 0.86004 0.86804 0.87635 0.88545 0.89032 0.89913 0.90392 0.91090 0.91845 0.91959 0.92864 0.93387 0.93622 0.94812 0.95451 0.95907 0.96453 0.97185 0.98375 0.99485 0.99911 1.00181 1.01053 1.01199 1.02437 1.02815 1.03003 1.03586 1.04275 1.04948 1.05626 1.06006 1.06642 1.07271 1.07660 1.07922 1.08829 1.09441 1.09655 1.10456 1.10726 1.11693 1.12552 1.12999 1.14357 1.14516 1.15160 1.15941 1.17419 1.17655 1.19335 1.21082 1.21289 1.23761 1.24201 1.24562 1.25131 1.26170 1.26764 1.28188 1.29038 1.29747 1.30539 1.31682 1.32450 1.33945 1.34213 1.35116 1.35956 1.36978 1.37919 1.38652 1.38833 1.40249 1.41191 1.41649 1.42112 1.42653 1.43013 1.43176 1.43897 1.45047 1.45100 1.45768 1.46050 1.46788 1.47065 1.47447 1.47880 1.48492 1.48800 1.49309 1.49730 1.50028 1.50445 1.50927 1.51566 1.51945 1.52289 1.52978 1.53929 1.54256 1.54433 1.54824 1.55185 1.55429 1.55754 1.56056 1.57003 1.57358 1.57614 1.58511 1.58997 1.59665 1.59848 1.60934 1.61733 1.62354 1.63128 1.63712 1.63908 1.64257 1.64610 1.65007 1.65324 1.65650 1.66410 1.67266 1.67761 1.68088 1.68662 1.68784 1.69467 1.69887 1.70289 1.70730 1.71447 1.71578 1.72216 1.73435 1.73578 1.73989 1.74737 1.75617 1.75847 1.76322 1.76874 1.77869 1.78391 1.78773 1.79308 1.79736 1.79763 1.80170 1.81021 1.81933 1.82658 1.83560 1.83982 1.84794 1.85925 1.86361 1.87456 1.87892 1.88983 1.90306 1.90551 1.91067 1.91892 1.91913 1.92486 1.93340 1.94348 1.95206 1.95905 1.96087 1.96888 1.97316 1.97951 1.98394 1.98721 1.99335 2.00990 2.02439 2.02693 2.03315 2.03930 2.04326 2.05638 2.06047 2.07497 2.07844 2.08551 2.09003 2.09435 2.10672 2.11228 2.11671 2.12341 2.13446 2.14525 2.14762 2.15456 2.15746 2.16649 2.17879 2.18234 2.19011 2.20227 2.21359 2.22153 2.23052 2.23474 2.26145 2.27024 2.27956 2.28770 2.30058 2.30760 2.31435 2.33086 2.33710 2.36358 2.38403 2.38679 2.40555 2.42439 2.42559 2.43477 2.43768 2.44347 2.45277 2.46272 2.46801 2.48429 2.49870 2.50497 2.51846 2.51982 2.52587 2.53887 2.54166 2.54573 2.54873 2.55149 2.55772 2.55889 2.57814 2.58501 2.59068 2.59748 2.60804 2.61194 2.63450 2.64695 2.66049 2.66305 2.66532 2.68028 2.68376 2.69482 2.70708 2.71776 2.72327 2.73064 2.73763 2.74085 2.74298 2.75040 2.76024 2.76206 2.76426 2.77421 2.77745 2.78767 2.79765 2.80212 2.80752 2.81151 2.82290 2.82673 2.83585 2.84212 2.84741 2.85672 2.86156 2.86276 2.87468 2.88806 2.89478 2.90221 2.91557 2.91663 2.92495 2.93717 2.94365 2.95373 2.95866 2.96513 2.97309 2.98417 2.98935 3.00481 3.01293 3.01476 3.02650 3.03437 3.03696 3.06136 3.06650 3.07319 3.09246 3.10825 3.11718 3.12929 3.14779 3.14935 3.16740 3.18011 3.19102 3.20499 3.20908 3.21588 3.22152 3.23400 3.25705 3.26135 3.27328 3.27804 3.29419 3.31034 3.32196 3.34114 3.37607 3.39055 3.41016 3.41950 3.42408 3.47682 3.49463 3.51397 3.52769 3.53988 3.56840 3.59473 3.60783 3.62766 3.65185 3.70443 3.72242 3.72480 3.75645 3.75871 3.76271 3.77431 3.77862 3.78137 3.78681 3.79523 3.79620 3.81181 3.81308 3.81486 3.82638 3.83437 3.83624 3.85604 3.87180 3.89076 3.92785 3.93444 3.96763 3.97835 4.01730 4.01863 4.05039 4.06897 4.08017 4.08219 4.12028 4.12486 4.14803 4.16000 4.17687 4.18081 4.18390 4.18797 4.19733 4.21769 4.25884 4.26143 4.26973 4.29886 4.33416 4.46299 4.70215 4.72231 4.83264 4.85860 4.95533 4.97067 5.12521 5.14032 5.17081 5.25300 5.27537 5.29228 5.42683 5.44466 5.65532 5.71148 5.78781 5.91801 6.35235 6.39327 6.40847 6.45329 6.46132 6.50666 6.53189 6.77149 6.80655 23.52421 23.63765 23.64285 23.78052 23.80873 23.83905 23.87183 23.89739 23.92320 23.93450 23.93579 23.96028 23.96201 23.96556 23.97150 23.98067 23.99103 24.05499 24.06275 24.07387 24.10709 24.16722 24.18566 24.40746 35.91111 49.92875 49.94860 50.00632 50.02954 66.78947 66.79229 66.84219</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">F F F O O O O N 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="56">-0.025315 -0.102404 0.001921 0.156386 -0.044157 -0.128270 -0.141129 -0.223733 0.172748 0.958021 -0.479762 -0.543939 -0.546174 1.165360 0.946836 -0.552572 -0.817547 -0.665755 -0.589232 -0.493526 -0.822572 0.158694 -0.033173 -0.234627 -0.282419 0.162286 0.510297 -0.249825 -0.180004 -0.219846 -0.155828 -0.262014 0.143519 0.150123 0.139832 0.139823 0.148578 0.141438 0.139821 0.144173 0.141846 0.119737 0.129942 0.152698 0.146091 0.206119 0.145369 0.185819 0.183186 0.136266 0.138682 0.162847 0.144347 0.147149 0.120958 0.152918</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="32">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="32">F F F O O O O N 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="32">-0.025315 -0.102404 0.001921 0.156386 -0.044157 -0.128270 -0.141129 -0.223733 0.172748 0.958021 -0.046289 -0.114101 -0.120334 1.165360 0.946836 -0.432835 -0.687605 -0.513057 -0.443141 -0.493526 -0.822572 0.158694 -0.033173 -0.234627 -0.076301 0.307655 0.510297 0.119181 -0.043739 -0.081164 0.151366 0.159011</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.56100411e+00 6.74421815e-01 -9.97208373e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.62954433e+02 3.62626611e+00 2.91036995e+02 -6.63708835e+00 1.10452080e+01 2.37976929e+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">-1.2819 0.0006 0.0009 0.0010 2.1540 3.2182 16.0827 21.5936 26.3560</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx"
                             dictRef="cc:vibrations"
                             id="default">
                        <array dataType="xsd:integer" dictRef="x:serial" size="162">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="162">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
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                        x3="1.101504"
                        y3="4.403061"
                        z3="-0.363421">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a51"
                        x3="-1.103992"
                        y3="5.536334"
                        z3="-0.182198">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a52"
                        x3="-2.199469"
                        y3="-3.25728"
                        z3="-1.163404">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a53"
                        x3="-3.431426"
                        y3="-4.439296"
                        z3="-0.667561">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a54"
                        x3="-3.387327"
                        y3="-1.692785"
                        z3="-2.452089">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a55"
                        x3="-4.633357"
                        y3="-2.977541"
                        z3="-2.557936">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a56"
                        x3="-5.065846"
                        y3="-1.346957"
                        z3="-1.976019">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
               </atomArray>
               <bondArray/>
               <formula concise="C24H24F3NO4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">423.25630959999967</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1/24C.3F.N.4O.24H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;1;2;3;8;4;5;6;7;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:56nF0F0F0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.8483,1.1045,-1.3179;-4.4448,2.2516,.4246;-3.3061,.4182,.6752;-1.7993,-2.139,1.1875;-1.2039,-.4533,-1.3235;.0841,-2.9809,.2689;-4.0364,-2.4496,-.6265;-.677,.4876,3.0872;5.7023,-.1416,-.4439;4.2149,-.2545,-.0786;6.5389,.4773,.6898;6.2611,-1.5518,-.7435;5.8536,.7493,-1.6984;-.0516,-.5975,.7928;1.4543,-.4921,.5191;3.3065,-.7962,-1.0025;3.698,.1583,1.1521;1.9543,-.9164,-.717;2.339,.0456,1.4493;-.7982,.1618,-.3726;-.5544,-2.0724,.7246;-.9048,1.6605,-.2721;-.4156,-.0016,2.0774;-2.1482,2.3054,-.1716;.2602,2.4299,-.3311;-2.2098,3.6964,-.1381;-3.4352,1.5158,-.0945;-2.5249,-3.3768,.9554;.1894,3.8206,-.308;-1.0442,4.4549,-.2099;-3.0329,-3.4307,-.4708;-4.2866,-2.1083,-1.9804;6.4976,-.1263,1.6004;7.5858,.5371,.3813;6.2081,1.4911,.9319;5.7403,-2.0267,-1.5777;6.1601,-2.2026,.1291;7.3221,-1.4896,-1.0035;5.3198,.3366,-2.5573;6.9089,.8388,-1.9729;5.4637,1.7537,-1.5108;3.6572,-1.1363,-1.9695;4.3472,.5798,1.9073;1.2861,-1.344,-1.4528;1.9786,.3875,2.4119;1.2218,1.9408,-.407;-3.1716,4.1825,-.042;-3.3535,-3.3406,1.6604;-1.8731,-4.2247,1.1711;1.1015,4.4031,-.3634;-1.104,5.5363,-.1822;-2.1995,-3.2573,-1.1634;-3.4314,-4.4393,-.6676;-3.3873,-1.6928,-2.4521;-4.6334,-2.9775,-2.5579;-5.0658,-1.347,-1.976;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">oldchk=opt-b3lyp-pople.chk</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/29=2,38=1,172=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=6/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/5=1,6=200,9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">Wavefunction Cyflumetofen CONF557 gas</scalar>
                  </module>
                  <module cmlx:templateRef="l101.redundantcoords">
                     <scalar cmlx:templateRef="redundant"
                             dataType="xsd:string"
                             dictRef="g:redundant">Redundant internal coordinates found in file.  (old form).</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="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">19 19 19 16 16 16 16 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="56">18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">1 1 1 0 0 0 0 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="56">6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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</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">880</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">848</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <scalar dataType="xsd:integer" dictRef="cc:basiscount">848</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:primbasis">1344</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">880</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:alphae">117</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:betae">117</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">3437.7087982503</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">-0.0713477041</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">C24H24F3NO4</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">0.2136471 0.0938404 0.0757361</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= 848 RedAO= T EigKep= 1.17D-06 NBF= 848</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 841 1.00D-06 EigRej= 8.49D-07 NBFU= 841</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= 864 863 863 863 864 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">-1584.66715240581</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1584.66715240576</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000045</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">-1584.66715241</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">1.578531302039e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.058345744667e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.982621541675e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NGot=  1415577600 LenX=  1414012154 LenY=  1413236874</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">PT1348.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Oct  8 00:55:11 2024</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="117">-24.71783 -24.71523 -24.71250 -19.18572 -19.15866 -19.13557 -19.12467 -14.32626 -10.43733 -10.33029 -10.31310 -10.26678 -10.23988 -10.22951 -10.22859 -10.22544 -10.22441 -10.21299 -10.21104 -10.21075 -10.20859 -10.20770 -10.20519 -10.20441 -10.19879 -10.19302 -10.19183 -10.18838 -10.18821 -10.17090 -10.16998 -10.16910 -1.32276 -1.23614 -1.23164 -1.13450 -1.09737 -1.05044 -1.03596 -0.93058 -0.90372 -0.88948 -0.85372 -0.82267 -0.81072 -0.79737 -0.78251 -0.76727 -0.74305 -0.72227 -0.70076 -0.69858 -0.69582 -0.67202 -0.65127 -0.64640 -0.63506 -0.62753 -0.61503 -0.60085 -0.59698 -0.58155 -0.57579 -0.56696 -0.55995 -0.53914 -0.53598 -0.51242 -0.50319 -0.50134 -0.49663 -0.49000 -0.48507 -0.48002 -0.47676 -0.47435 -0.47415 -0.46833 -0.46685 -0.46584 -0.45416 -0.44385 -0.44331 -0.44083 -0.43795 -0.43542 -0.42929 -0.42712 -0.42152 -0.41708 -0.41059 -0.40444 -0.40150 -0.39753 -0.39543 -0.39089 -0.38430 -0.38350 -0.37982 -0.37974 -0.37512 -0.37292 -0.36921 -0.36212 -0.35338 -0.34680 -0.34228 -0.33394 -0.33157 -0.31953 -0.30703 -0.29768 -0.29210 -0.28801 -0.27181 -0.26296 -0.26057</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="724">-0.07965 -0.05536 -0.04667 -0.03400 -0.02499 -0.01920 -0.01126 -0.00067 0.00730 0.01158 0.01427 0.01736 0.01929 0.02143 0.02277 0.02718 0.02980 0.03520 0.03648 0.04029 0.04221 0.04614 0.04835 0.05257 0.05444 0.05585 0.05847 0.06034 0.06647 0.06821 0.07003 0.07277 0.07824 0.07944 0.08113 0.08749 0.08991 0.09132 0.09578 0.09644 0.09849 0.09978 0.10697 0.10761 0.10974 0.11247 0.11376 0.11658 0.11829 0.12045 0.12410 0.12817 0.12916 0.13202 0.13436 0.13678 0.14092 0.14327 0.14545 0.14786 0.15003 0.15150 0.15404 0.15817 0.16066 0.16341 0.16553 0.16760 0.17056 0.17193 0.17468 0.17561 0.18227 0.18254 0.18427 0.18534 0.18811 0.18893 0.19038 0.19368 0.19544 0.19638 0.19843 0.20016 0.20361 0.20444 0.20689 0.20962 0.21214 0.21358 0.21575 0.21773 0.22067 0.22347 0.22406 0.22738 0.22828 0.22941 0.23050 0.23376 0.23669 0.23796 0.24111 0.24385 0.24448 0.24561 0.24955 0.25117 0.25331 0.25522 0.25593 0.25827 0.26045 0.26318 0.26555 0.26987 0.27138 0.27421 0.27744 0.27919 0.28037 0.28537 0.28722 0.28776 0.29149 0.29574 0.29616 0.29960 0.30041 0.30698 0.30715 0.31388 0.31521 0.31838 0.31996 0.32164 0.32441 0.32664 0.32680 0.33175 0.33416 0.33903 0.34174 0.34681 0.34754 0.35053 0.35230 0.35893 0.36032 0.36414 0.36546 0.36983 0.37124 0.37667 0.37791 0.38320 0.38403 0.38848 0.39605 0.39894 0.40120 0.40345 0.41090 0.41572 0.42248 0.43012 0.43061 0.43422 0.43684 0.44437 0.44644 0.44807 0.45829 0.45923 0.46535 0.46949 0.47348 0.47769 0.48600 0.48940 0.49510 0.50206 0.50573 0.51093 0.51349 0.51458 0.51881 0.52418 0.52783 0.53126 0.53559 0.53957 0.54320 0.54560 0.54780 0.55442 0.55664 0.55903 0.56225 0.56401 0.56978 0.57198 0.57347 0.58237 0.58409 0.58842 0.59410 0.60019 0.60454 0.60714 0.61432 0.61874 0.62246 0.62730 0.63179 0.63679 0.63888 0.64187 0.64439 0.64784 0.64996 0.65698 0.65994 0.66359 0.66783 0.67187 0.67396 0.67990 0.68087 0.68796 0.69220 0.69449 0.69966 0.70022 0.70203 0.70277 0.70827 0.71239 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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">F F F O O O O N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="56">-0.025315 -0.102404 0.001921 0.156386 -0.044157 -0.128270 -0.141129 -0.223734 0.172747 0.958021 -0.479762 -0.543939 -0.546174 1.165360 0.946836 -0.552572 -0.817547 -0.665755 -0.589232 -0.493526 -0.822572 0.158694 -0.033173 -0.234627 -0.282419 0.162286 0.510296 -0.249825 -0.180004 -0.219846 -0.155828 -0.262014 0.143519 0.150123 0.139832 0.139823 0.148578 0.141438 0.139821 0.144173 0.141846 0.119737 0.129942 0.152698 0.146091 0.206119 0.145369 0.185819 0.183186 0.136266 0.138682 0.162847 0.144347 0.147149 0.120958 0.152918</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">3.9677 1.7142 -2.5347</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.0105</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-179.4174 -167.9776 -197.8340</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">7.5114 3.1820 -2.0156</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">2.3256 13.7654 -16.0910 7.5114 3.1820 -2.0156</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">15.6961 49.4442 -46.0969 -94.6487 -12.4523 -21.9605 -21.5014 -36.2961 -2.2258 6.6700</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-12442.8209 -4362.4084 -1784.2789 -5.2486 43.0463 57.1267 -46.4387 67.3629 -14.0441 -2850.6286 -2344.9794 -1105.4485 31.2647 -3.3747 35.8052</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
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               </property>
               <property dictRef="cc:occupiedorbs">
                  <array dataType="xsd:string" delimiter="|" size="117">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES02</scalar>
                           <formula concise="C 24.0 H 24.0 F 3.0 N 1.0 O 4.0" formalCharge="0">
                              <atomArray count="24.0 24.0 3.0 1.0 4.0" elementType="C H F N O"/>
                           </formula>
                           <scalar dataType="xsd:string" dictRef="cc:jobname">APULGAR</scalar>
                           <scalar dataType="xsd:date">2024-10-08T00:00:00.000</scalar>
                           <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                        </list>
                        <scalar dataType="xsd:string" dictRef="cc:title">Wavefunction Cyflumetofen CONF557 gas</scalar>
                        <list dictRef="cc:molecule">
                           <list type="chargemult">
                              <scalar dataType="xsd:string" dictRef="x:formalCharge">0</scalar>
                              <scalar dataType="xsd:string" dictRef="x:spinMultiplicity">1</scalar>
                           </list>
                        </list>
                        <list dictRef="g:archive.namevalue">
                           <scalar dataType="xsd:string">Version=EM64L-G16RevC.01</scalar>
                           <scalar dataType="xsd:string">State=1-A</scalar>
                           <scalar dataType="xsd:string">HF=-1584.6671524</scalar>
                           <scalar dataType="xsd:string">RMSD=1.464e-09</scalar>
                           <scalar dataType="xsd:string">Dipole=1.4493252,1.3208151,0.2022541</scalar>
                           <scalar dataType="xsd:string">Quadrupole=-0.2088047,-2.5131495,2.7219542,-0.2407458,4.8113409,11.5914751</scalar>
                           <scalar dataType="xsd:string">PG=C01 [X(C24H24F3N1O4)]</scalar>
                        </list>
                     </list>
                  </list>
                  <list id="molRoot0">
                     <module id="moleculeRoot">
                        <list type="molecule">
                           <atom elementType="F" id="a1"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-3.833770186</scalar>
                           <scalar dataType="xsd:string">1.3323967735</scalar>
                           <scalar dataType="xsd:string">-0.5439643185</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="F" id="a2"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-4.6960805637</scalar>
                           <scalar dataType="xsd:string">0.5626229691</scalar>
                           <scalar dataType="xsd:string">1.2922115675</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="F" id="a3"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-3.2529815961</scalar>
                           <scalar dataType="xsd:string">-0.6319402125</scalar>
                           <scalar dataType="xsd:string">0.191647994</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="O" id="a4"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-1.3264570535</scalar>
                           <scalar dataType="xsd:string">-2.4353313574</scalar>
                           <scalar dataType="xsd:string">-1.260432116</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="O" id="a5"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-0.951603484</scalar>
                           <scalar dataType="xsd:string">0.6235912454</scalar>
                           <scalar dataType="xsd:string">-1.3252125087</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="O" id="a6"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">0.7128602395</scalar>
                           <scalar dataType="xsd:string">-2.0472628766</scalar>
                           <scalar dataType="xsd:string">-2.1495674353</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="O" id="a7"/>
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                        id="a56"
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                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
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                  </atom>
               </atomArray>
               <bondArray/>
               <formula concise="C24H24F3NO4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">423.25630959999967</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1/24C.3F.N.4O.24H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;1;2;3;8;4;5;6;7;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:56nF0F0F0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.8483,1.1045,-1.3179;-4.4448,2.2516,.4246;-3.3061,.4182,.6752;-1.7993,-2.139,1.1875;-1.2039,-.4533,-1.3235;.0841,-2.9809,.2689;-4.0364,-2.4496,-.6265;-.677,.4876,3.0872;5.7023,-.1416,-.4439;4.2149,-.2545,-.0786;6.5389,.4773,.6898;6.2611,-1.5518,-.7435;5.8536,.7493,-1.6984;-.0516,-.5975,.7928;1.4543,-.4921,.5191;3.3065,-.7962,-1.0025;3.698,.1583,1.1521;1.9543,-.9164,-.717;2.339,.0456,1.4493;-.7982,.1618,-.3726;-.5544,-2.0724,.7246;-.9048,1.6605,-.2721;-.4156,-.0016,2.0774;-2.1482,2.3054,-.1716;.2602,2.4299,-.3311;-2.2098,3.6964,-.1381;-3.4352,1.5158,-.0945;-2.5249,-3.3768,.9554;.1894,3.8206,-.308;-1.0442,4.4549,-.2099;-3.0329,-3.4307,-.4708;-4.2866,-2.1083,-1.9804;6.4976,-.1263,1.6004;7.5858,.5371,.3813;6.2081,1.4911,.9319;5.7403,-2.0267,-1.5777;6.1601,-2.2026,.1291;7.3221,-1.4896,-1.0035;5.3198,.3366,-2.5573;6.9089,.8388,-1.9729;5.4637,1.7537,-1.5108;3.6572,-1.1363,-1.9695;4.3472,.5798,1.9073;1.2861,-1.344,-1.4528;1.9786,.3875,2.4119;1.2218,1.9408,-.407;-3.1716,4.1825,-.042;-3.3535,-3.3406,1.6604;-1.8731,-4.2247,1.1711;1.1015,4.4031,-.3634;-1.104,5.5363,-.1822;-2.1995,-3.2573,-1.1634;-3.4314,-4.4393,-.6676;-3.3873,-1.6928,-2.4521;-4.6334,-2.9775,-2.5579;-5.0658,-1.347,-1.976;</scalar>
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            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">oldchk=opt-b3lyp-pople.chk</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/29=2,38=1,172=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=6/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=1,10=2,108=10/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">9/41=10,42=1,48=1,70=2/14</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/5=1,9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">Electronic spectrum Cyflumetofen CONF557 gas</scalar>
                  </module>
                  <module cmlx:templateRef="l101.redundantcoords">
                     <scalar cmlx:templateRef="redundant"
                             dataType="xsd:string"
                             dictRef="g:redundant">Redundant internal coordinates found in file.  (old form).</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="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">19 19 19 16 16 16 16 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="56">18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">1 1 1 0 0 0 0 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="56">6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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</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">880</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">848</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <scalar dataType="xsd:integer" dictRef="cc:basiscount">848</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:primbasis">1344</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">880</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:alphae">117</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:betae">117</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">3437.7087982503</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">-0.0713477041</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">C24H24F3NO4</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">0.2136471 0.0938404 0.0757361</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= 848 RedAO= T EigKep= 1.17D-06 NBF= 848</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 841 1.00D-06 EigRej= 8.49D-07 NBFU= 841</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= 864 863 863 863 864 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">-1584.66715240581</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1584.66715240574</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000069</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">-1584.66715241</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">1.578531302039e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.058345744667e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.982621541675e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NGot=  1415577600 LenX=  1414012154 LenY=  1413236874</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">3.9966</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">310.22</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0435</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">111</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">118</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.16893</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">112</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">118</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.20512</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">113</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">118</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.12673</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">114</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">118</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.18723</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">116</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">118</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.14016</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">117</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">118</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.57176</scalar>
                           </list>
                        </list>
                        <list cmlx:templateRef="l914_tote">
                           <scalar dataType="xsd:double" dictRef="g:tddft_totale">-1584.52027926</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">4.3603</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">284.35</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0002</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">116</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">118</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.67672</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">117</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">118</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.19053</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">4.5291</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">273.75</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0199</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">114</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">118</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.17090</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">115</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">118</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.64248</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">117</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">118</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.12143</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">4.5960</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">269.77</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0372</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">111</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">118</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.18802</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">112</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">118</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.21671</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">113</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">118</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.18306</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">114</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">118</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.40819</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">115</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">118</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.25026</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">116</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">118</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.11981</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">117</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">118</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.32234</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">4.9238</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">251.81</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0208</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">113</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">118</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.57021</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">114</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">118</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.31098</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">114</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">119</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.16947</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">114</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">120</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.12836</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">4.9709</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">249.42</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0284</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">113</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">118</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.14385</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">116</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">119</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.13805</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">117</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">119</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.64887</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">117</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">120</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.10324</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">5.0452</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">245.75</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0126</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">111</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">118</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.14975</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">112</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">118</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.52353</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">113</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">118</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.11658</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">114</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">118</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.31899</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">114</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">119</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.20801</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">117</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">119</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.11262</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">5.0744</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">244.33</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0127</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_s2">0.000</scalar>
                           </list>
                        </list>
                        <list cmlx:templateRef="l914_excit2">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">115</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">118</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.11332</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">115</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">119</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.15018</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">115</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">121</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.16917</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">116</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">120</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.15156</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">117</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">120</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.60119</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">117</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">121</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.10458</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">5.1622</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">240.18</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0018</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">116</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">119</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.67732</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">116</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">120</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.12380</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">117</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">119</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.14594</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">5.2895</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">234.40</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0085</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">111</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">118</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.55351</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">112</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">118</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.27102</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">113</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">118</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.11338</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">114</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">118</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.11112</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">115</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">119</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.15895</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">117</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">122</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.14631</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT56349.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Oct  8 02:53:31 2024</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="117">-24.71783 -24.71523 -24.71250 -19.18572 -19.15866 -19.13557 -19.12467 -14.32626 -10.43733 -10.33029 -10.31310 -10.26678 -10.23988 -10.22951 -10.22859 -10.22544 -10.22441 -10.21299 -10.21104 -10.21075 -10.20859 -10.20770 -10.20519 -10.20441 -10.19879 -10.19302 -10.19183 -10.18838 -10.18821 -10.17090 -10.16998 -10.16910 -1.32276 -1.23614 -1.23164 -1.13450 -1.09737 -1.05044 -1.03596 -0.93058 -0.90372 -0.88948 -0.85372 -0.82267 -0.81072 -0.79737 -0.78251 -0.76727 -0.74305 -0.72227 -0.70076 -0.69858 -0.69582 -0.67202 -0.65127 -0.64640 -0.63506 -0.62753 -0.61503 -0.60085 -0.59698 -0.58155 -0.57579 -0.56696 -0.55995 -0.53914 -0.53598 -0.51242 -0.50319 -0.50134 -0.49663 -0.49000 -0.48507 -0.48002 -0.47676 -0.47435 -0.47415 -0.46833 -0.46685 -0.46584 -0.45416 -0.44385 -0.44331 -0.44083 -0.43795 -0.43542 -0.42929 -0.42712 -0.42152 -0.41708 -0.41059 -0.40444 -0.40150 -0.39753 -0.39543 -0.39089 -0.38430 -0.38350 -0.37982 -0.37974 -0.37512 -0.37292 -0.36921 -0.36212 -0.35338 -0.34680 -0.34228 -0.33394 -0.33157 -0.31953 -0.30703 -0.29768 -0.29210 -0.28801 -0.27181 -0.26296 -0.26057</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="724">-0.07965 -0.05536 -0.04667 -0.03400 -0.02499 -0.01920 -0.01126 -0.00067 0.00730 0.01158 0.01427 0.01736 0.01929 0.02143 0.02277 0.02718 0.02980 0.03520 0.03648 0.04029 0.04221 0.04614 0.04835 0.05257 0.05444 0.05585 0.05847 0.06034 0.06647 0.06821 0.07003 0.07277 0.07824 0.07944 0.08113 0.08749 0.08991 0.09132 0.09578 0.09644 0.09849 0.09978 0.10697 0.10761 0.10974 0.11247 0.11376 0.11658 0.11829 0.12045 0.12410 0.12817 0.12916 0.13202 0.13436 0.13678 0.14092 0.14327 0.14545 0.14786 0.15003 0.15150 0.15404 0.15817 0.16066 0.16341 0.16553 0.16760 0.17056 0.17193 0.17468 0.17561 0.18227 0.18254 0.18427 0.18534 0.18811 0.18893 0.19038 0.19368 0.19544 0.19638 0.19843 0.20016 0.20361 0.20444 0.20689 0.20962 0.21214 0.21358 0.21575 0.21773 0.22067 0.22347 0.22406 0.22738 0.22828 0.22941 0.23050 0.23376 0.23669 0.23796 0.24111 0.24385 0.24448 0.24561 0.24955 0.25117 0.25331 0.25522 0.25593 0.25827 0.26045 0.26318 0.26555 0.26987 0.27138 0.27421 0.27744 0.27919 0.28037 0.28537 0.28722 0.28776 0.29149 0.29574 0.29616 0.29960 0.30041 0.30698 0.30715 0.31388 0.31521 0.31838 0.31996 0.32164 0.32441 0.32664 0.32680 0.33175 0.33416 0.33903 0.34174 0.34681 0.34754 0.35053 0.35230 0.35893 0.36032 0.36414 0.36546 0.36983 0.37124 0.37667 0.37791 0.38320 0.38403 0.38848 0.39605 0.39894 0.40120 0.40345 0.41090 0.41572 0.42248 0.43012 0.43061 0.43422 0.43684 0.44437 0.44644 0.44807 0.45829 0.45923 0.46535 0.46949 0.47348 0.47769 0.48600 0.48940 0.49510 0.50206 0.50573 0.51093 0.51349 0.51458 0.51881 0.52418 0.52783 0.53126 0.53559 0.53957 0.54320 0.54560 0.54780 0.55442 0.55664 0.55903 0.56225 0.56401 0.56978 0.57198 0.57347 0.58237 0.58409 0.58842 0.59410 0.60019 0.60454 0.60714 0.61432 0.61874 0.62246 0.62730 0.63179 0.63679 0.63888 0.64187 0.64439 0.64784 0.64996 0.65698 0.65994 0.66359 0.66783 0.67187 0.67396 0.67990 0.68087 0.68796 0.69220 0.69449 0.69966 0.70022 0.70203 0.70277 0.70827 0.71239 0.71721 0.72089 0.72185 0.72498 0.73087 0.73376 0.73945 0.74103 0.74455 0.74667 0.74902 0.75279 0.75602 0.76152 0.76276 0.76485 0.77367 0.77572 0.78418 0.78694 0.79483 0.80171 0.80941 0.81102 0.81725 0.82140 0.82531 0.82962 0.83388 0.84021 0.84692 0.84958 0.86004 0.86804 0.87635 0.88545 0.89032 0.89913 0.90392 0.91090 0.91845 0.91959 0.92864 0.93387 0.93622 0.94812 0.95452 0.95907 0.96453 0.97185 0.98375 0.99485 0.99911 1.00181 1.01053 1.01199 1.02437 1.02815 1.03003 1.03586 1.04275 1.04948 1.05626 1.06006 1.06642 1.07271 1.07660 1.07922 1.08829 1.09441 1.09655 1.10456 1.10726 1.11693 1.12552 1.12999 1.14357 1.14516 1.15160 1.15941 1.17419 1.17655 1.19335 1.21082 1.21289 1.23761 1.24201 1.24562 1.25131 1.26170 1.26764 1.28188 1.29038 1.29747 1.30539 1.31682 1.32450 1.33945 1.34213 1.35116 1.35956 1.36978 1.37919 1.38652 1.38833 1.40249 1.41191 1.41649 1.42112 1.42653 1.43013 1.43176 1.43897 1.45047 1.45100 1.45768 1.46050 1.46788 1.47065 1.47447 1.47880 1.48492 1.48800 1.49309 1.49730 1.50028 1.50445 1.50927 1.51566 1.51945 1.52289 1.52978 1.53929 1.54256 1.54433 1.54824 1.55185 1.55429 1.55754 1.56056 1.57003 1.57358 1.57614 1.58511 1.58997 1.59665 1.59848 1.60934 1.61733 1.62354 1.63128 1.63712 1.63908 1.64257 1.64610 1.65007 1.65324 1.65650 1.66410 1.67266 1.67761 1.68088 1.68662 1.68784 1.69467 1.69887 1.70289 1.70730 1.71447 1.71578 1.72216 1.73435 1.73578 1.73989 1.74737 1.75617 1.75847 1.76322 1.76874 1.77869 1.78391 1.78773 1.79308 1.79736 1.79763 1.80170 1.81021 1.81933 1.82658 1.83560 1.83982 1.84794 1.85925 1.86361 1.87456 1.87892 1.88983 1.90306 1.90551 1.91067 1.91892 1.91913 1.92486 1.93340 1.94348 1.95206 1.95905 1.96087 1.96888 1.97316 1.97951 1.98394 1.98721 1.99335 2.00990 2.02439 2.02693 2.03315 2.03930 2.04326 2.05638 2.06047 2.07497 2.07844 2.08551 2.09003 2.09435 2.10672 2.11228 2.11671 2.12341 2.13446 2.14525 2.14762 2.15456 2.15746 2.16649 2.17879 2.18234 2.19011 2.20227 2.21359 2.22153 2.23052 2.23474 2.26145 2.27024 2.27956 2.28770 2.30058 2.30760 2.31435 2.33086 2.33710 2.36358 2.38403 2.38679 2.40555 2.42439 2.42559 2.43477 2.43768 2.44347 2.45277 2.46272 2.46801 2.48429 2.49870 2.50497 2.51846 2.51982 2.52587 2.53887 2.54166 2.54573 2.54873 2.55149 2.55772 2.55889 2.57814 2.58501 2.59068 2.59748 2.60804 2.61194 2.63450 2.64695 2.66049 2.66305 2.66532 2.68028 2.68376 2.69482 2.70708 2.71776 2.72327 2.73064 2.73763 2.74085 2.74298 2.75040 2.76024 2.76206 2.76426 2.77421 2.77745 2.78767 2.79765 2.80212 2.80752 2.81151 2.82290 2.82673 2.83585 2.84212 2.84741 2.85672 2.86156 2.86276 2.87468 2.88806 2.89478 2.90221 2.91557 2.91663 2.92495 2.93717 2.94365 2.95373 2.95866 2.96513 2.97309 2.98417 2.98935 3.00481 3.01293 3.01476 3.02650 3.03437 3.03696 3.06136 3.06650 3.07319 3.09246 3.10825 3.11718 3.12929 3.14779 3.14935 3.16740 3.18011 3.19102 3.20499 3.20908 3.21588 3.22152 3.23400 3.25705 3.26135 3.27328 3.27804 3.29419 3.31034 3.32196 3.34114 3.37607 3.39055 3.41016 3.41950 3.42408 3.47682 3.49463 3.51397 3.52769 3.53988 3.56840 3.59473 3.60783 3.62766 3.65185 3.70443 3.72242 3.72480 3.75645 3.75871 3.76271 3.77431 3.77862 3.78137 3.78681 3.79523 3.79620 3.81181 3.81308 3.81486 3.82638 3.83437 3.83624 3.85604 3.87180 3.89076 3.92785 3.93444 3.96763 3.97835 4.01730 4.01863 4.05039 4.06897 4.08017 4.08219 4.12028 4.12486 4.14803 4.16000 4.17687 4.18081 4.18390 4.18797 4.19733 4.21769 4.25884 4.26143 4.26973 4.29886 4.33416 4.46299 4.70215 4.72231 4.83264 4.85860 4.95533 4.97067 5.12521 5.14032 5.17081 5.25300 5.27537 5.29228 5.42683 5.44466 5.65532 5.71148 5.78781 5.91801 6.35235 6.39327 6.40847 6.45329 6.46132 6.50666 6.53189 6.77149 6.80655 23.52421 23.63765 23.64285 23.78052 23.80873 23.83905 23.87183 23.89739 23.92320 23.93450 23.93579 23.96028 23.96201 23.96556 23.97150 23.98067 23.99103 24.05499 24.06275 24.07387 24.10709 24.16722 24.18566 24.40746 35.91111 49.92875 49.94860 50.00632 50.02954 66.78947 66.79229 66.84219</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">F F F O O O O N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="56">-0.025315 -0.102404 0.001921 0.156386 -0.044157 -0.128270 -0.141129 -0.223734 0.172747 0.958021 -0.479762 -0.543939 -0.546174 1.165360 0.946836 -0.552572 -0.817547 -0.665755 -0.589232 -0.493526 -0.822572 0.158694 -0.033173 -0.234627 -0.282419 0.162286 0.510297 -0.249825 -0.180004 -0.219846 -0.155828 -0.262014 0.143519 0.150123 0.139832 0.139823 0.148578 0.141438 0.139821 0.144173 0.141846 0.119737 0.129942 0.152698 0.146091 0.206119 0.145369 0.185819 0.183186 0.136266 0.138682 0.162847 0.144347 0.147149 0.120958 0.152918</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">3.9677 1.7142 -2.5347</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.0105</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-179.4174 -167.9776 -197.8340</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">7.5114 3.1820 -2.0156</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">2.3256 13.7654 -16.0910 7.5114 3.1820 -2.0156</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">15.6961 49.4442 -46.0969 -94.6487 -12.4523 -21.9605 -21.5014 -36.2961 -2.2258 6.6700</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-12442.8209 -4362.4084 -1784.2789 -5.2486 43.0463 57.1267 -46.4387 67.3629 -14.0441 -2850.6286 -2344.9794 -1105.4485 31.2647 -3.3747 35.8052</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
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                     </module>
                  </list>
               </module>
            </module>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 16</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">8-Oct-2024</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 16</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">3-Jul-2019</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G16RevC.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">162</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C24H24F3NO4)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RB3LYP</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">6-311+G(3df,2p)</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">SP</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#P</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">B3LYP</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">6-311+G(3df,2p)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">EmpiricalDispersion=gd3</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">geom=checkguess=read</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="atom"
                      formalCharge="0"
                      id="mol.l202.orient"
                      spinMultiplicity="1">
               <atomArray>
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                        id="a1"
                        x3="-3.8483"
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                     </property>
                  </atom>
                  <atom elementType="F"
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                     </property>
                  </atom>
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                  </atom>
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                  </atom>
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                        id="a5"
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                  </atom>
                  <atom elementType="O"
                        id="a6"
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                     </property>
                  </atom>
                  <atom elementType="O"
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                  </atom>
                  <atom elementType="N"
                        id="a8"
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                        z3="3.087197">
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                  </atom>
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                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a10"
                        x3="4.214874"
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                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a11"
                        x3="6.53888"
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                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a12"
                        x3="6.261137"
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                  </atom>
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                        id="a13"
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                  </atom>
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                        id="a14"
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                  </atom>
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                        id="a15"
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                  </atom>
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                        id="a17"
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                        id="a19"
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                  </atom>
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                        id="a21"
                        x3="-0.554412"
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                  </atom>
                  <atom elementType="C"
                        id="a22"
                        x3="-0.904801"
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                        z3="-0.272089">
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                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a23"
                        x3="-0.415625"
                        y3="-0.001639"
                        z3="2.077419">
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                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a24"
                        x3="-2.14817"
                        y3="2.305419"
                        z3="-0.171631">
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                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a25"
                        x3="0.260241"
                        y3="2.429912"
                        z3="-0.331089">
                     <property dictRef="g:atomicType">
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                  </atom>
                  <atom elementType="C"
                        id="a26"
                        x3="-2.209787"
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                  </atom>
                  <atom elementType="C"
                        id="a27"
                        x3="-3.435196"
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                  </atom>
                  <atom elementType="C"
                        id="a28"
                        x3="-2.5249"
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                        id="a29"
                        x3="0.189374"
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                        z3="-0.308022">
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                  </atom>
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                  </atom>
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                        id="a31"
                        x3="-3.032872"
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                  <atom elementType="H"
                        id="a35"
                        x3="6.208058"
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                  </atom>
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                        id="a36"
                        x3="5.740281"
                        y3="-2.026685"
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                  </atom>
                  <atom elementType="H"
                        id="a37"
                        x3="6.160082"
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                        id="a38"
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                        id="a39"
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                        id="a40"
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                        id="a42"
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                        id="a48"
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                  </atom>
               </atomArray>
               <bondArray/>
               <formula concise="C24H24F3NO4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">423.25630959999967</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1/24C.3F.N.4O.24H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;1;2;3;8;4;5;6;7;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:56nF0F0F0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.8483,1.1045,-1.3179;-4.4448,2.2516,.4246;-3.3061,.4182,.6752;-1.7993,-2.139,1.1875;-1.2039,-.4533,-1.3235;.0841,-2.9809,.2689;-4.0364,-2.4496,-.6265;-.677,.4876,3.0872;5.7023,-.1416,-.4439;4.2149,-.2545,-.0786;6.5389,.4773,.6898;6.2611,-1.5518,-.7435;5.8536,.7493,-1.6984;-.0516,-.5975,.7928;1.4543,-.4921,.5191;3.3065,-.7962,-1.0025;3.698,.1583,1.1521;1.9543,-.9164,-.717;2.339,.0456,1.4493;-.7982,.1618,-.3726;-.5544,-2.0724,.7246;-.9048,1.6605,-.2721;-.4156,-.0016,2.0774;-2.1482,2.3054,-.1716;.2602,2.4299,-.3311;-2.2098,3.6964,-.1381;-3.4352,1.5158,-.0945;-2.5249,-3.3768,.9554;.1894,3.8206,-.308;-1.0442,4.4549,-.2099;-3.0329,-3.4307,-.4708;-4.2866,-2.1083,-1.9804;6.4976,-.1263,1.6004;7.5858,.5371,.3813;6.2081,1.4911,.9319;5.7403,-2.0267,-1.5777;6.1601,-2.2026,.1291;7.3221,-1.4896,-1.0035;5.3198,.3366,-2.5573;6.9089,.8388,-1.9729;5.4637,1.7537,-1.5108;3.6572,-1.1363,-1.9695;4.3472,.5798,1.9073;1.2861,-1.344,-1.4528;1.9786,.3875,2.4119;1.2218,1.9408,-.407;-3.1716,4.1825,-.042;-3.3535,-3.3406,1.6604;-1.8731,-4.2247,1.1711;1.1015,4.4031,-.3634;-1.104,5.5363,-.1822;-2.1995,-3.2573,-1.1634;-3.4314,-4.4393,-.6676;-3.3873,-1.6928,-2.4521;-4.6334,-2.9775,-2.5579;-5.0658,-1.347,-1.976;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">oldchk=opt-b3lyp-pople.chk</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/29=2,38=1,172=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=6/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/5=1,9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">Single Point Cyflumetofen CONF557 gas</scalar>
                  </module>
                  <module cmlx:templateRef="l101.redundantcoords">
                     <scalar cmlx:templateRef="redundant"
                             dataType="xsd:string"
                             dictRef="g:redundant">Redundant internal coordinates found in file.  (old form).</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="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">19 19 19 16 16 16 16 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="56">18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">1 1 1 0 0 0 0 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="56">6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /usr/local/gaussian/gaussian16/g16/l101.exe)</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">6-311+G(3df,2p)</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(5D, 7F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <list cmlx:templateRef="symmadaptcart">
                        <array dataType="xsd:integer" dictRef="cc:adapted" size="1">1656</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">1464</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <scalar dataType="xsd:integer" dictRef="cc:basiscount">1464</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:primbasis">2120</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">1656</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:alphae">117</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:betae">117</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">3437.7087982503</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">-0.0713477041</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">C24H24F3NO4</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">0.2136471 0.0938404 0.0757361</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= 1464 RedAO= T EigKep= 1.28D-06 NBF= 1464</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 1452 1.00D-06 EigRej= 9.80D-07 NBFU= 1452</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= 1601 1596 1596 1600 1601 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">-1584.67359691932</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1584.77298229497</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.099385375644</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1584.77281629890</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000165996065</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1584.77361339061</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000797091707</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1584.77369527926</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000081888655</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1584.77372018201</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000024902747</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1584.77372291443</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002732425</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1584.77372317204</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000257608</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1584.77372321181</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000039769</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1584.77372321394</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002127</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1584.77372321405</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000111</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1584.77372321399</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000063</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">-1584.77372321</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.578052199432e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.058356934068e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.983105967488e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NGot=  1415577600 LenX=  1410064682 LenY=  1407320690</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">PT53055.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Oct  8 04:44:39 2024</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="117">-24.71622 -24.71431 -24.71124 -19.18539 -19.15679 -19.13364 -19.12587 -14.32412 -10.43289 -10.32699 -10.31008 -10.26462 -10.23779 -10.22694 -10.22635 -10.22332 -10.22294 -10.21133 -10.20879 -10.20863 -10.20642 -10.20557 -10.20363 -10.20307 -10.19740 -10.19122 -10.19001 -10.18671 -10.18656 -10.16948 -10.16838 -10.16780 -1.31758 -1.23235 -1.22792 -1.13059 -1.09282 -1.04687 -1.03393 -0.92714 -0.90095 -0.88728 -0.85176 -0.82096 -0.80810 -0.79499 -0.78049 -0.76544 -0.74124 -0.71987 -0.69983 -0.69794 -0.69397 -0.66989 -0.64885 -0.64493 -0.63322 -0.62582 -0.61275 -0.59820 -0.59444 -0.57995 -0.57380 -0.56554 -0.55812 -0.53757 -0.53417 -0.51097 -0.50118 -0.49957 -0.49531 -0.48858 -0.48340 -0.47861 -0.47562 -0.47314 -0.47258 -0.46658 -0.46594 -0.46433 -0.45349 -0.44305 -0.44226 -0.43977 -0.43692 -0.43449 -0.42827 -0.42529 -0.42049 -0.41647 -0.41013 -0.40315 -0.40067 -0.39593 -0.39413 -0.39002 -0.38312 -0.38236 -0.37922 -0.37887 -0.37398 -0.37188 -0.36820 -0.36119 -0.35221 -0.34627 -0.34118 -0.33301 -0.33188 -0.31959 -0.30609 -0.29665 -0.29115 -0.28716 -0.27141 -0.26377 -0.26009</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">F F F O O O O N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="56">-0.416223 -0.524090 -0.442657 -0.421236 -0.640401 -0.655187 -0.564461 -1.320168 -0.649406 0.689649 -0.363997 -0.420357 -0.430564 -0.570258 1.024631 -0.375829 -0.479270 -0.230930 -0.217058 0.608345 0.765485 0.154330 1.268592 -0.213686 -0.306210 -0.063439 1.628770 0.007205 -0.197142 -0.321908 0.133096 -0.190776 0.158429 0.143109 0.158049 0.154785 0.150557 0.150788 0.153081 0.150610 0.145968 0.133230 0.141577 0.159119 0.155304 0.259811 0.144799 0.170969 0.170901 0.138714 0.142496 0.182361 0.126764 0.174681 0.121364 0.147683</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">3.7939 1.6791 -2.4632</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.8250</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-178.3248 -168.3836 -197.4460</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">7.2229 2.8343 -2.2604</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">3.0600 13.0012 -16.0612 7.2229 2.8343 -2.2604</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">8.3043 48.6082 -45.8735 -93.0947 -12.7379 -20.2649 -22.4020 -35.3668 -1.7747 6.8630</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-12407.8402 -4380.8639 -1783.1189 -8.4900 36.7249 50.4756 -45.5094 65.5312 -16.5299 -2846.2316 -2343.5448 -1103.4482 28.5178 -4.7695 32.9055</array>
                  </list>
               </property>
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