Gaussian 16 GINC-EXP-1-41 GFERNAN SMD(DCM)-wB97x-D/def2-SVP ES64L-G16RevC.01 23-Nov-2025 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 43 43 (5D, 7F) def2SVP RwB97XD def2SVP FOpt # opt freq=noraman wB97xd/def2svp scrf=(solvent=DiChloroEthane,smd) nosymm 398.16689999999977 0 1 AuxInfo=1/0/N:2;3;5;6;7;8;9;11;13;17;18;19;20;21;23;25;28;29;30;31;33;35;39;41;43;1;4;10;12;14;15;16;22;24;26;27;32;34;36;37;38;40;42/rA:43nN0C0C0O0C0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0C0H0C0H0C0H0H0C0C0C0C0H0C0H0C0H0H0H0C0H0C0H0Br0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3449,1.7122,-.7637;-1.1166,.7562,-1.1575;.3018,1.786,.4467;.1592,2.72,1.2057;-.5328,-1.0602,.4627;-.9239,-2.3509,1.1003;-1.6728,-3.3141,.4082;-.546,-2.6164,2.4255;-2.0418,-4.506,1.0285;-1.952,-3.1408,-.6337;-.9217,-3.8054,3.047;.0317,-1.8752,2.9837;-1.6701,-4.7543,2.35;-2.6172,-5.2492,.4719;-.6292,-3.9901,4.0831;-1.9599,-5.689,2.8354;1.2754,.681,.7097;2.673,1.0526,1.0334;3.2606,2.1645,.4097;3.4385,.3092,1.9444;4.5817,2.5135,.6784;2.6826,2.7559,-.3049;4.7587,.6622,2.2148;2.9933,-.5418,2.4651;5.3357,1.7633,1.5815;5.0248,3.3775,.1782;5.3377,.077,2.9329;-1.7553,.8963,-2.4981;-2.1849,-.2255,-3.2209;-1.9076,2.1708,-3.0629;-2.7532,-.0744,-4.4847;-2.057,-1.2283,-2.8075;-2.4805,2.3202,-4.3221;-1.5777,3.0429,-2.4951;-2.9046,1.1976,-5.0362;-3.0754,-.9565,-5.0424;-2.6012,3.3186,-4.7485;-3.3543,1.3154,-6.0248;.819,-.5946,.7461;1.5213,-1.3755,1.0513;-1.4077,-.4391,-.3794;-2.3757,-.9124,-.5577;7.1448,2.2474,1.9565; g16 Output=670.log nprocshared=44 mem=120GB chk=670.chk # opt freq=noraman wB97xd/def2svp scrf=(solvent=DiChloroEthane,smd) no 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=43,7=101,11=2,25=1,30=1,70=32201,71=1,72=10,74=-58/1,2,3 4//1 5/5=2,38=5,53=10/2 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=43,7=101,11=2,25=1,30=1,70=32205,71=1,72=10,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=10/2 7/30=1/1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 SMD(DCM)-wB97x-D/def2-SVP Berny optimization. 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 1 1 2 2 3 3 5 5 5 6 6 7 7 8 8 9 9 11 11 13 17 17 18 18 19 19 20 20 21 21 23 23 25 28 28 29 29 30 30 31 31 33 33 35 39 41 2 3 28 41 4 17 6 39 41 7 8 9 10 11 12 13 14 13 15 16 18 39 19 20 21 22 23 24 25 26 25 27 43 29 30 31 32 33 34 35 36 35 37 38 40 42 1.2902 1.3743 1.4916 1.4556 1.2119 1.496 1.4918 1.4576 1.364 1.4027 1.4034 1.3934 1.0924 1.3933 1.093 1.3951 1.0924 1.395 1.0924 1.0924 1.482 1.3553 1.4037 1.4031 1.3925 1.093 1.3931 1.0925 1.3953 1.0923 1.3951 1.0924 1.91 1.4019 1.4023 1.3939 1.0922 1.3915 1.0917 1.3946 1.0922 1.3964 1.0923 1.0925 1.0937 1.0921 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 2 1 1 28 1 1 4 6 6 39 5 5 7 6 6 9 6 6 11 7 7 13 8 8 13 9 9 11 3 3 18 17 17 19 18 18 21 18 18 23 19 19 25 20 20 25 21 21 23 2 2 29 28 28 31 28 28 33 29 29 35 30 30 35 31 31 33 5 5 17 2 2 5 1 2 2 2 3 3 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 11 13 13 13 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 23 23 23 25 25 25 28 28 28 29 29 29 30 30 30 31 31 31 33 33 33 35 35 35 39 39 39 41 41 41 3 28 41 41 4 17 17 39 41 41 7 8 8 9 10 10 11 12 12 13 14 14 13 15 15 11 16 16 18 39 39 19 20 20 21 22 22 23 24 24 25 26 26 25 27 27 23 43 43 29 30 30 31 32 32 33 34 34 35 36 36 35 37 37 33 38 38 17 40 40 5 42 42 126.1693 117.446 124.3954 118.1578 122.521 114.9166 122.3985 115.8785 119.3203 124.713 121.5466 119.778 118.6744 120.6018 119.8756 119.5086 120.6649 119.7576 119.566 120.2245 119.6449 120.1288 120.1492 119.6831 120.1675 119.6807 120.1658 120.153 117.8343 118.7402 123.2079 119.7569 121.5686 118.6712 120.6563 119.8501 119.488 120.5828 119.992 119.4118 120.185 119.6524 120.1627 120.2534 119.608 120.1363 119.6478 120.1766 120.1747 121.2956 119.5933 119.099 120.3726 120.2406 119.3733 120.4503 118.9295 120.618 120.111 119.717 120.1716 120.094 119.7941 120.1114 119.8722 120.0587 120.0691 127.4262 114.9413 117.6021 125.1463 116.4758 118.1642 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 3 3 2 2 1 1 41 41 1 1 28 28 1 1 4 4 39 39 41 41 6 6 41 41 6 6 39 39 5 5 8 8 5 5 7 7 6 6 10 10 6 6 12 12 7 7 14 14 8 8 15 15 3 3 39 39 3 3 18 18 17 17 20 20 17 17 19 19 18 18 22 22 18 18 24 24 19 19 26 26 20 20 27 27 2 2 30 30 2 2 29 29 28 28 32 32 28 28 34 34 29 29 36 36 30 30 37 37 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 28 28 28 28 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 33 33 33 33 2 2 3 3 28 28 28 28 41 41 41 41 17 17 17 17 6 6 6 6 39 39 39 39 41 41 41 41 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 13 18 18 18 18 39 39 39 39 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 25 25 25 25 25 25 25 25 29 29 29 29 30 30 30 30 31 31 31 31 33 33 33 33 35 35 35 35 35 35 35 35 28 41 4 17 29 30 29 30 5 42 5 42 18 39 18 39 7 8 7 8 17 40 17 40 2 42 2 42 9 10 9 10 11 12 11 12 13 14 13 14 13 15 13 15 11 16 11 16 9 16 9 16 19 20 19 20 5 40 5 40 21 22 21 22 23 24 23 24 25 26 25 26 25 27 25 27 23 43 23 43 21 43 21 43 31 32 31 32 33 34 33 34 35 36 35 36 35 37 35 37 33 38 33 38 31 38 31 38 178.0855 -1.5706 -123.3806 61.1714 156.2602 -22.462 -24.0617 157.2162 -33.9117 151.5184 146.4344 -28.1355 124.387 -60.7985 -51.0671 123.7473 -139.3917 40.9663 37.3542 -142.2878 -155.2506 22.6793 28.2012 -153.8689 -174.3395 0.1469 2.0984 176.5848 -179.1885 2.1797 0.4573 -178.1745 178.8489 0.0854 -0.8033 -179.5669 0.0737 -179.4417 178.7105 -0.8049 0.619 -179.2467 179.3849 -0.4808 -0.2693 179.9969 179.2438 -0.49 -0.075 179.6588 179.79 -0.4761 -35.8202 144.8591 149.6147 -29.706 4.69 -173.1919 179.2085 1.3266 -178.6164 0.5232 0.724 179.8636 178.7923 -2.5454 -0.5356 178.1267 -0.4347 179.5453 -179.5774 0.4026 0.0578 179.5111 -178.6122 0.8411 -0.0554 -179.689 179.9647 0.3311 0.2428 179.8764 -179.2076 0.426 -178.6089 0.0411 0.1194 178.7695 178.9171 -1.6191 0.1667 179.6306 -0.3373 179.4156 -178.999 0.7539 -0.2354 179.5133 -179.6901 0.0586 0.2685 -179.7162 -179.4833 0.532 0.017 -179.9983 -179.7309 0.2538 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 43 1.00e+00 60 F Berny optimization. local minimum Step number 7 out of a maximum of 237 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00549 0.00877 0.00893 0.01444 0.01517 0.01678 0.01688 0.01706 0.01785 0.01819 0.01880 0.01992 0.02051 0.02069 0.02073 0.02105 0.02107 0.02113 0.02115 0.02120 0.02129 0.02146 0.02147 0.02148 0.02151 0.02153 0.02157 0.02160 0.02161 0.02163 0.02165 0.02166 0.02168 0.02168 0.02173 0.02175 0.02327 0.02415 0.02768 0.06967 0.14839 0.15862 0.15975 0.15996 0.15997 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16004 0.16036 0.16096 0.18087 0.20218 0.21991 0.21995 0.22000 0.22000 0.22001 0.22083 0.22516 0.23391 0.23478 0.23491 0.24040 0.24867 0.24952 0.24989 0.24994 0.25002 0.25045 0.25147 0.25601 0.27114 0.31984 0.33297 0.33396 0.34376 0.34446 0.34467 0.34492 0.34519 0.34522 0.34532 0.34539 0.34539 0.34540 0.34544 0.34555 0.34556 0.34564 0.34617 0.34638 0.34971 0.35897 0.36684 0.41744 0.41758 0.41984 0.42041 0.42061 0.43561 0.45451 0.45519 0.45587 0.45861 0.45876 0.46463 0.46508 0.46515 0.46743 0.46876 0.46990 0.47597 0.48438 0.51087 0.52461 0.67942 0.98314 -5.59187473e-09 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 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 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 2.43793 2.59617 2.81816 2.75130 2.29016 2.82734 2.81877 2.75491 2.57694 2.65062 2.65208 2.63312 2.06440 2.63283 2.06555 2.63627 2.06428 2.63625 2.06426 2.06440 2.79960 2.56056 2.65094 2.64955 2.62918 2.06454 2.63024 2.06370 2.63440 2.06209 2.63387 2.06218 3.58122 2.64931 2.65009 2.63396 2.06391 2.62946 2.06300 2.63548 2.06399 2.63889 2.06419 2.06457 2.06665 2.06381 2.20461 2.05007 2.17095 2.06214 2.13910 2.00635 2.13472 2.02219 2.08329 2.17623 2.12113 2.09056 2.07148 2.10475 2.09229 2.08590 2.10587 2.09046 2.08665 2.09830 2.08818 2.09667 2.09696 2.08890 2.09732 2.08893 2.09727 2.09698 2.05499 2.07548 2.14866 2.09252 2.12339 2.06724 2.11392 2.09647 2.07271 2.11264 2.09899 2.07133 2.08100 2.09430 2.10789 2.08224 2.09378 2.10712 2.10929 2.08721 2.08666 2.11682 2.08728 2.07888 2.10077 2.09877 2.08341 2.10211 2.07583 2.10521 2.09629 2.08947 2.09741 2.09601 2.09082 2.09635 2.09230 2.09536 2.09552 2.22370 2.00553 2.05337 2.18454 2.03272 2.06224 3.11120 -0.02377 -2.16299 1.06033 2.72930 -0.39003 -0.41849 2.74537 -0.59354 2.64222 2.55471 -0.49271 2.18067 -1.05458 -0.87943 2.16851 -2.43476 0.71350 0.65131 -2.48361 -2.70776 0.39615 0.49268 -2.68659 -3.04352 0.00245 0.03731 3.08328 -3.12705 0.03838 0.00794 -3.10981 3.12119 0.00150 -0.01392 -3.13362 0.00127 -3.13189 3.11911 -0.01405 0.01071 -3.12836 3.13045 -0.00862 -0.00468 3.14151 3.12844 -0.00856 -0.00128 3.13572 3.13778 -0.00840 -0.61729 2.53375 2.62219 -0.50996 0.07888 -3.02413 3.12150 0.01849 -3.12144 0.00601 0.01101 3.13846 3.12401 -0.04097 -0.00827 3.10994 -0.00682 3.13391 -3.13446 0.00627 0.00141 3.13284 -3.11716 0.01427 -0.00033 -3.13536 -3.14104 0.00711 0.00300 3.13803 -3.12835 0.00668 -3.11725 0.00081 0.00218 3.12024 3.12268 -0.02850 0.00287 3.13488 -0.00597 3.13141 -3.12424 0.01315 -0.00414 3.13298 -3.13598 0.00114 0.00471 -3.13653 -3.13266 0.00930 0.00034 3.14157 -3.13677 0.00446 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00002 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00000 -0.00000 0.00000 0.00002 -0.00004 0.00002 0.00000 0.00002 -0.00002 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00003 -0.00000 -0.00002 0.00003 -0.00001 -0.00002 -0.00006 0.00003 0.00003 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00003 -0.00003 0.00000 -0.00001 -0.00000 0.00002 0.00019 0.00011 -0.00012 -0.00006 0.00006 0.00006 0.00014 0.00014 0.00001 -0.00003 -0.00007 -0.00012 -0.00005 -0.00007 0.00001 -0.00001 -0.00001 -0.00005 -0.00001 -0.00004 0.00002 0.00003 0.00001 0.00002 -0.00011 -0.00006 -0.00010 -0.00005 -0.00001 -0.00001 0.00002 0.00002 0.00001 0.00001 -0.00002 -0.00002 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00000 0.00025 0.00029 0.00027 0.00032 0.00012 0.00011 0.00009 0.00008 0.00002 0.00003 -0.00003 -0.00001 -0.00003 -0.00000 0.00001 0.00004 0.00003 0.00003 0.00002 0.00001 -0.00000 -0.00000 -0.00003 -0.00003 -0.00002 -0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 2.43792 2.59614 2.81815 2.75130 2.29017 2.82735 2.81877 2.75491 2.57695 2.65062 2.65208 2.63312 2.06440 2.63283 2.06555 2.63627 2.06428 2.63624 2.06426 2.06440 2.79960 2.56056 2.65093 2.64954 2.62918 2.06454 2.63024 2.06370 2.63443 2.06209 2.63389 2.06218 3.58123 2.64931 2.65009 2.63397 2.06391 2.62946 2.06300 2.63548 2.06399 2.63889 2.06419 2.06457 2.06666 2.06381 2.20467 2.05009 2.17093 2.06215 2.13911 2.00633 2.13472 2.02218 2.08331 2.17623 2.12114 2.09055 2.07148 2.10475 2.09230 2.08589 2.10588 2.09046 2.08665 2.09831 2.08818 2.09667 2.09696 2.08890 2.09733 2.08892 2.09727 2.09698 2.05501 2.07544 2.14868 2.09252 2.12341 2.06722 2.11393 2.09646 2.07271 2.11265 2.09897 2.07133 2.08102 2.09430 2.10786 2.08227 2.09377 2.10710 2.10924 2.08724 2.08669 2.11680 2.08729 2.07888 2.10077 2.09877 2.08341 2.10211 2.07582 2.10522 2.09629 2.08947 2.09742 2.09601 2.09082 2.09634 2.09230 2.09536 2.09552 2.22373 2.00550 2.05337 2.18453 2.03272 2.06226 3.11140 -0.02366 -2.16311 1.06026 2.72936 -0.38997 -0.41835 2.74551 -0.59353 2.64219 2.55464 -0.49283 2.18062 -1.05465 -0.87942 2.16850 -2.43478 0.71346 0.65130 -2.48365 -2.70774 0.39618 0.49269 -2.68657 -3.04363 0.00239 0.03721 3.08323 -3.12707 0.03837 0.00796 -3.10979 3.12120 0.00150 -0.01394 -3.13364 0.00126 -3.13189 3.11910 -0.01405 0.01071 -3.12836 3.13046 -0.00862 -0.00468 3.14151 3.12843 -0.00856 -0.00127 3.13572 3.13779 -0.00840 -0.61704 2.53404 2.62246 -0.50964 0.07900 -3.02403 3.12159 0.01857 -3.12142 0.00604 0.01098 3.13845 3.12398 -0.04097 -0.00825 3.10998 -0.00678 3.13394 -3.13444 0.00628 0.00141 3.13284 -3.11719 0.01424 -0.00035 -3.13538 -3.14106 0.00709 0.00300 3.13804 -3.12835 0.00669 -3.11724 0.00082 0.00219 3.12025 3.12267 -0.02851 0.00286 3.13487 -0.00597 3.13141 -3.12424 0.01314 -0.00413 3.13299 -3.13598 0.00114 0.00470 -3.13653 -3.13267 0.00929 0.00034 3.14157 -3.13676 0.00446 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000003 0.001501 0.000282 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.005730e-09 Optimization completed. -- Stationary point found. 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 1 1 2 2 3 3 5 5 5 6 6 7 7 8 8 9 9 11 11 13 17 17 18 18 19 19 20 20 21 21 23 23 25 28 28 29 29 30 30 31 31 33 33 35 39 41 2 3 28 41 4 17 6 39 41 7 8 9 10 11 12 13 14 13 15 16 18 39 19 20 21 22 23 24 25 26 25 27 43 29 30 31 32 33 34 35 36 35 37 38 40 42 1.2901 1.3738 1.4913 1.4559 1.2119 1.4962 1.4916 1.4578 1.3637 1.4026 1.4034 1.3934 1.0924 1.3932 1.093 1.3951 1.0924 1.395 1.0924 1.0924 1.4815 1.355 1.4028 1.4021 1.3913 1.0925 1.3919 1.0921 1.3941 1.0912 1.3938 1.0913 1.8951 1.402 1.4024 1.3938 1.0922 1.3914 1.0917 1.3946 1.0922 1.3964 1.0923 1.0925 1.0936 1.0921 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 1 1 28 1 1 4 6 6 39 5 5 7 6 6 9 6 6 11 7 7 13 8 8 13 9 9 11 3 3 18 17 17 19 18 18 21 18 18 23 19 19 25 20 20 25 21 21 23 2 2 29 28 28 31 28 28 33 29 29 35 30 30 35 31 31 33 5 5 17 2 2 5 1 2 2 2 3 3 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 11 13 13 13 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 23 23 23 25 25 25 28 28 28 29 29 29 30 30 30 31 31 31 33 33 33 35 35 35 39 39 39 41 41 41 3 28 41 41 4 17 17 39 41 41 7 8 8 9 10 10 11 12 12 13 14 14 13 15 15 11 16 16 18 39 39 19 20 20 21 22 22 23 24 24 25 26 26 25 27 27 23 43 43 29 30 30 31 32 32 33 34 34 35 36 36 35 37 37 33 38 38 17 40 40 5 42 42 126.3148 117.4605 124.3865 118.152 122.5614 114.9552 122.3103 115.8629 119.364 124.6889 121.5316 119.7803 118.687 120.5933 119.8797 119.5131 120.6577 119.7745 119.5561 120.224 119.6441 120.1302 120.1471 119.6849 120.1678 119.6866 120.1649 120.148 117.7422 118.9161 123.1092 119.8925 121.6615 118.4439 121.1187 120.1191 118.7574 121.0451 120.2632 118.6785 119.2323 119.9947 120.773 119.3036 119.9647 120.7291 120.8537 119.5884 119.5569 121.2847 119.5922 119.1109 120.3653 120.2506 119.3706 120.4418 118.9361 120.6198 120.1085 119.718 120.173 120.0924 119.7953 120.1117 119.88 120.0554 120.0646 127.4089 114.9087 117.6494 125.165 116.4663 118.1578 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 3 2 2 1 1 41 41 1 1 28 28 1 1 4 4 39 39 41 41 6 6 41 41 6 6 39 39 5 5 8 8 5 5 7 7 6 6 10 10 6 6 12 12 7 7 14 14 8 8 15 15 3 3 39 39 3 3 18 18 17 17 20 20 17 17 19 19 18 18 22 22 18 18 24 24 19 19 26 26 20 20 27 27 2 2 30 30 2 2 29 29 28 28 32 32 28 28 34 34 29 29 36 36 30 30 37 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 28 28 28 28 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 33 33 33 2 2 3 3 28 28 28 28 41 41 41 41 17 17 17 17 6 6 6 6 39 39 39 39 41 41 41 41 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 13 18 18 18 18 39 39 39 39 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 25 25 25 25 25 25 25 25 29 29 29 29 30 30 30 30 31 31 31 31 33 33 33 33 35 35 35 35 35 35 35 28 41 4 17 29 30 29 30 5 42 5 42 18 39 18 39 7 8 7 8 17 40 17 40 2 42 2 42 9 10 9 10 11 12 11 12 13 14 13 14 13 15 13 15 11 16 11 16 9 16 9 16 19 20 19 20 5 40 5 40 21 22 21 22 23 24 23 24 25 26 25 26 25 27 25 27 23 43 23 43 21 43 21 43 31 32 31 32 33 34 33 34 35 36 35 36 35 37 35 37 33 38 33 38 31 38 31 178.2589 -1.3621 -123.9301 60.7523 156.3771 -22.3469 -23.9777 157.2983 -34.0073 151.3881 146.3742 -28.2304 124.943 -60.4229 -50.3876 124.2465 -139.5016 40.8806 37.3173 -142.3005 -155.1433 22.6978 28.2286 -153.9302 -174.3809 0.1405 2.1375 176.6589 -179.167 2.1989 0.4549 -178.1793 178.831 0.0857 -0.7977 -179.543 0.0728 -179.4439 178.7119 -0.8048 0.6135 -179.242 179.3616 -0.494 -0.2681 179.9952 179.2463 -0.4904 -0.0731 179.6637 179.7818 -0.4815 -35.3679 145.1733 150.2403 -29.2185 4.5195 -173.27 178.8489 1.0594 -178.8454 0.3444 0.6307 179.8205 178.9928 -2.3473 -0.4736 178.1863 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.16689999999977 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1.85924 1.86220 1.88140 1.89414 1.90240 1.90431 1.90990 1.92304 1.92560 1.93456 1.93908 1.95017 1.95716 1.97161 1.98396 1.98795 2.00226 2.00998 2.01954 2.02967 2.03937 2.04973 2.05777 2.06126 2.06517 2.06795 2.07071 2.07444 2.08332 2.08861 2.10546 2.11476 2.13816 2.15263 2.15991 2.17710 2.18859 2.19197 2.19513 2.20799 2.21101 2.22345 2.23210 2.23842 2.23928 2.24205 2.24401 2.25782 2.27230 2.29498 2.30095 2.32384 2.34921 2.35301 2.36186 2.37176 2.37554 2.38245 2.38571 2.38700 2.38959 2.39695 2.41891 2.42188 2.42380 2.42439 2.43023 2.43529 2.44464 2.45957 2.48650 2.49654 2.51102 2.54534 2.58820 2.60479 2.62130 2.62931 2.64932 2.65321 2.67203 2.68018 2.70004 2.70349 2.70469 2.71660 2.71953 2.72814 2.73057 2.73644 2.74583 2.77716 2.79867 2.80422 2.81298 2.81732 2.81897 2.82081 2.82683 2.83717 2.85296 2.89200 2.91163 2.93529 2.94723 2.95458 2.95921 2.96517 2.96643 2.97230 3.00019 3.03233 3.08922 3.12103 3.14449 3.15373 3.18775 3.20387 3.22527 3.24188 3.25101 3.30028 3.35262 3.37092 3.40827 3.48177 3.52241 3.55787 3.59178 3.60199 3.64599 3.71354 3.72448 3.72723 3.74051 3.91851 Mulliken charges: 1 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 N C C O C C C C C H C H C H H H C C C C C H C H C H H C C C C H C H C H H H C H C H Br -0.158292 0.040151 0.172057 -0.241343 0.041069 0.017311 -0.057601 -0.053455 -0.036024 0.043512 -0.035481 0.046650 -0.029551 0.048346 0.049281 0.050798 -0.069196 0.060085 -0.055381 -0.059105 -0.001519 0.059386 -0.003694 0.051741 -0.052505 0.049921 0.048571 0.026066 -0.047596 -0.040172 -0.036865 0.046186 -0.035193 0.037383 -0.022265 0.048247 0.050298 0.052246 -0.014606 0.062747 -0.067053 0.063629 -0.048785 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5812 -6.8055 -2.2491 7.6181 -171.3884 -161.6304 -150.8709 2.5565 9.5991 -16.2619 -10.0919 -0.3338 10.4257 2.5565 9.5991 -16.2619 -482.5378 -163.7141 -97.2834 -175.8185 -62.9553 -56.7210 -187.3865 -64.7389 -39.1842 -18.4493 -11604.9912 -4831.5941 -4720.9013 -1878.1013 -2195.0274 -1546.8883 385.5190 -1824.0246 439.2433 -2597.4228 -2575.2967 -1568.9538 117.1335 -756.6223 -690.7434 0 -3626.9726814 5.558E-9 5.316E-6 -7.5030523,-0.2481859,7.7512382,1.9007049,7.136684,-12.0903575 C01 [X(C24H16Br1N1O1)] -1.0155138 -2.6774849 -0.8848568 0.000010268 -0.000006999 0.000011524 -0.000005831 0.000003990 -0.000006214 -0.000018644 -0.000000396 -0.000003982 0.000002631 0.000001092 -0.000000878 0.000004620 -0.000004022 0.000001036 -0.000003728 0.000001843 0.000001097 -0.000000435 -0.000000100 0.000000416 -0.000000963 0.000001174 -0.000000582 -0.000001525 0.000001281 -0.000000036 -0.000000598 -0.000000448 0.000000209 -0.000002442 0.000000189 0.000000718 -0.000001245 0.000001043 0.000000101 -0.000002037 0.000001274 0.000001147 -0.000001557 0.000000849 0.000000165 -0.000002442 0.000001337 0.000000604 -0.000002505 0.000001196 0.000000398 0.000018631 0.000000249 -0.000004381 -0.000007051 -0.000005595 0.000001972 0.000003129 -0.000004225 0.000003696 0.000005040 0.000006079 -0.000002371 -0.000017186 0.000003362 -0.000009260 -0.000000517 -0.000002043 0.000000759 -0.000018902 -0.000015549 0.000004762 -0.000003273 -0.000000295 -0.000000844 0.000027668 0.000007086 0.000005400 0.000001554 -0.000002838 0.000003944 -0.000001099 0.000002905 0.000000457 0.000003689 0.000000165 -0.000000912 0.000001885 0.000000143 0.000001839 0.000001281 -0.000000133 -0.000002091 0.000001346 0.000000412 -0.000001923 0.000000307 -0.000000391 -0.000000572 0.000002510 0.000000026 -0.000000817 0.000001604 -0.000000270 -0.000001279 0.000002053 -0.000001087 -0.000001698 0.000001503 -0.000000419 -0.000000780 0.000002586 -0.000000439 -0.000001878 0.000002645 -0.000000545 -0.000001701 -0.000008487 0.000009859 0.000000122 -0.000001205 -0.000002412 0.000003460 0.000000467 0.000001983 -0.000002355 0.000000226 0.000001077 -0.000002126 0.000006028 -0.000000408 0.000002855 398.16689999999977 AuxInfo=1/0/N:2;3;5;6;7;8;9;11;13;17;18;19;20;21;23;25;28;29;30;31;33;35;39;41;43;1;4;10;12;14;15;16;22;24;26;27;32;34;36;37;38;40;42/rA:43nN0C0C0O0C0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0C0H0C0H0C0H0H0C0C0C0C0H0C0H0C0H0H0H0C0H0C0H0Br0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3442,1.7125,-.7689;-1.1164,.7564,-1.1612;.3082,1.7883,.4378;.1755,2.7267,1.1932;-.5307,-1.0601,.4584;-.9211,-2.3496,1.0986;-1.6738,-3.3122,.4099;-.5392,-2.6141,2.4229;-2.0425,-4.5029,1.0326;-1.9561,-3.1396,-.6312;-.9146,-3.802,3.0467;.0411,-1.8732,2.9787;-1.6667,-4.7503,2.3532;-2.6209,-5.2458,.4788;-.6191,-3.986,4.0822;-1.9564,-5.6841,2.8405;1.2784,.6804,.7016;2.6749,1.0501,1.0298;3.2645,2.1668,.4187;3.4405,.3029,1.936;4.5818,2.5231,.6901;2.6939,2.7668,-.294;4.7584,.6498,2.2193;3.002,-.5544,2.4511;5.3218,1.7593,1.5914;5.0243,3.3912,.1989;5.3355,.0606,2.9338;-1.7573,.8957,-2.5006;-2.19,-.2266,-3.2208;-1.9086,2.1697,-3.0668;-2.7602,-.0764,-4.4837;-2.063,-1.229,-2.8062;-2.4836,2.3182,-4.3252;-1.5764,3.0421,-2.5008;-2.9106,1.1951,-5.0367;-3.085,-.9587,-5.0396;-2.6037,3.3161,-4.7527;-3.3621,1.3122,-6.0247;.8222,-.595,.7387;1.5241,-1.3764,1.0433;-1.4067,-.4385,-.3817;-2.3758,-.9104,-.557;7.1136,2.2416,1.9763; Gaussian 16 GINC-EXP-1-41 GFERNAN SMD(DCM)-wB97x-D/def2-SVP ES64L-G16RevC.01 RwB97XD def2SVP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/def2SVPFreq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.16689999999977 AuxInfo=1/0/N:2;3;5;6;7;8;9;11;13;17;18;19;20;21;23;25;28;29;30;31;33;35;39;41;43;1;4;10;12;14;15;16;22;24;26;27;32;34;36;37;38;40;42/rA:43nN0C0C0O0C0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0C0H0C0H0C0H0H0C0C0C0C0H0C0H0C0H0H0H0C0H0C0H0Br0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3442,1.7125,-.7689;-1.1164,.7564,-1.1612;.3082,1.7883,.4378;.1755,2.7267,1.1932;-.5307,-1.0601,.4584;-.9211,-2.3496,1.0986;-1.6738,-3.3122,.4099;-.5392,-2.6141,2.4229;-2.0425,-4.5029,1.0326;-1.9561,-3.1396,-.6312;-.9146,-3.802,3.0467;.0411,-1.8732,2.9787;-1.6667,-4.7503,2.3532;-2.6209,-5.2458,.4788;-.6191,-3.986,4.0822;-1.9564,-5.6841,2.8405;1.2784,.6804,.7016;2.6749,1.0501,1.0298;3.2645,2.1668,.4187;3.4405,.3029,1.936;4.5818,2.5231,.6901;2.6939,2.7668,-.294;4.7584,.6498,2.2193;3.002,-.5544,2.4511;5.3218,1.7593,1.5914;5.0243,3.3912,.1989;5.3355,.0606,2.9338;-1.7573,.8957,-2.5006;-2.19,-.2266,-3.2208;-1.9086,2.1697,-3.0668;-2.7602,-.0764,-4.4837;-2.063,-1.229,-2.8062;-2.4836,2.3182,-4.3252;-1.5764,3.0421,-2.5008;-2.9106,1.1951,-5.0367;-3.085,-.9587,-5.0396;-2.6037,3.3161,-4.7527;-3.3621,1.3122,-6.0247;.8222,-.595,.7387;1.5241,-1.3764,1.0433;-1.4067,-.4385,-.3817;-2.3758,-.9104,-.557;7.1136,2.2416,1.9763; SMD(DCM)-wB97x-D/def2-SVP Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. 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 1 1 2 2 3 3 5 5 5 6 6 7 7 8 8 9 9 11 11 13 17 17 18 18 19 19 20 20 21 21 23 23 25 28 28 29 29 30 30 31 31 33 33 35 39 41 2 3 28 41 4 17 6 39 41 7 8 9 10 11 12 13 14 13 15 16 18 39 19 20 21 22 23 24 25 26 25 27 43 29 30 31 32 33 34 35 36 35 37 38 40 42 1.2901 1.3738 1.4913 1.4559 1.2119 1.4962 1.4916 1.4578 1.3637 1.4026 1.4034 1.3934 1.0924 1.3932 1.093 1.3951 1.0924 1.395 1.0924 1.0924 1.4815 1.355 1.4028 1.4021 1.3913 1.0925 1.3919 1.0921 1.3941 1.0912 1.3938 1.0913 1.8951 1.402 1.4024 1.3938 1.0922 1.3914 1.0917 1.3946 1.0922 1.3964 1.0923 1.0925 1.0936 1.0921 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 2 1 1 28 1 1 4 6 6 39 5 5 7 6 6 9 6 6 11 7 7 13 8 8 13 9 9 11 3 3 18 17 17 19 18 18 21 18 18 23 19 19 25 20 20 25 21 21 23 2 2 29 28 28 31 28 28 33 29 29 35 30 30 35 31 31 33 5 5 17 2 2 5 1 2 2 2 3 3 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 11 13 13 13 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 23 23 23 25 25 25 28 28 28 29 29 29 30 30 30 31 31 31 33 33 33 35 35 35 39 39 39 41 41 41 3 28 41 41 4 17 17 39 41 41 7 8 8 9 10 10 11 12 12 13 14 14 13 15 15 11 16 16 18 39 39 19 20 20 21 22 22 23 24 24 25 26 26 25 27 27 23 43 43 29 30 30 31 32 32 33 34 34 35 36 36 35 37 37 33 38 38 17 40 40 5 42 42 126.3148 117.4605 124.3865 118.152 122.5614 114.9552 122.3103 115.8629 119.364 124.6889 121.5316 119.7803 118.687 120.5933 119.8797 119.5131 120.6577 119.7745 119.5561 120.224 119.6441 120.1302 120.1471 119.6849 120.1678 119.6866 120.1649 120.148 117.7422 118.9161 123.1092 119.8925 121.6615 118.4439 121.1187 120.1191 118.7574 121.0451 120.2632 118.6785 119.2323 119.9947 120.773 119.3036 119.9647 120.7291 120.8537 119.5884 119.5569 121.2847 119.5922 119.1109 120.3653 120.2506 119.3706 120.4418 118.9361 120.6198 120.1085 119.718 120.173 120.0924 119.7953 120.1117 119.88 120.0554 120.0646 127.4089 114.9087 117.6494 125.165 116.4663 118.1578 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 3 3 2 2 1 1 41 41 1 1 28 28 1 1 4 4 39 39 41 41 6 6 41 41 6 6 39 39 5 5 8 8 5 5 7 7 6 6 10 10 6 6 12 12 7 7 14 14 8 8 15 15 3 3 39 39 3 3 18 18 17 17 20 20 17 17 19 19 18 18 22 22 18 18 24 24 19 19 26 26 20 20 27 27 2 2 30 30 2 2 29 29 28 28 32 32 28 28 34 34 29 29 36 36 30 30 37 37 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 28 28 28 28 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 33 33 33 33 2 2 3 3 28 28 28 28 41 41 41 41 17 17 17 17 6 6 6 6 39 39 39 39 41 41 41 41 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 13 18 18 18 18 39 39 39 39 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 25 25 25 25 25 25 25 25 29 29 29 29 30 30 30 30 31 31 31 31 33 33 33 33 35 35 35 35 35 35 35 35 28 41 4 17 29 30 29 30 5 42 5 42 18 39 18 39 7 8 7 8 17 40 17 40 2 42 2 42 9 10 9 10 11 12 11 12 13 14 13 14 13 15 13 15 11 16 11 16 9 16 9 16 19 20 19 20 5 40 5 40 21 22 21 22 23 24 23 24 25 26 25 26 25 27 25 27 23 43 23 43 21 43 21 43 31 32 31 32 33 34 33 34 35 36 35 36 35 37 35 37 33 38 33 38 31 38 31 38 178.2589 -1.3621 -123.9301 60.7523 156.3771 -22.3469 -23.9777 157.2983 -34.0073 151.3881 146.3742 -28.2304 124.943 -60.4229 -50.3876 124.2465 -139.5016 40.8806 37.3173 -142.3005 -155.1433 22.6978 28.2286 -153.9302 -174.3809 0.1405 2.1375 176.6589 -179.167 2.1989 0.4549 -178.1793 178.831 0.0857 -0.7977 -179.543 0.0728 -179.4439 178.7119 -0.8048 0.6135 -179.242 179.3616 -0.494 -0.2681 179.9952 179.2463 -0.4904 -0.0731 179.6637 179.7818 -0.4815 -35.3679 145.1733 150.2403 -29.2185 4.5195 -173.27 178.8489 1.0594 -178.8454 0.3444 0.6307 179.8205 178.9928 -2.3473 -0.4736 178.1863 -0.3905 179.5597 -179.5911 0.3591 0.0807 179.4984 -178.6 0.8176 -0.0187 -179.643 -179.9684 0.4072 0.1716 179.7961 -179.2415 0.383 -178.6051 0.0463 0.125 178.7764 178.9164 -1.633 0.1645 179.6151 -0.3423 179.4165 -179.0055 0.7532 -0.237 179.5067 -179.6783 0.0654 0.2696 -179.7097 -179.488 0.5327 0.0192 179.9985 -179.7236 0.2556 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00090 0.00480 0.00523 0.00977 0.01134 0.01390 0.01496 0.01561 0.01666 0.01705 0.01809 0.01819 0.01834 0.01867 0.01913 0.01923 0.02060 0.02229 0.02307 0.02323 0.02352 0.02375 0.02480 0.02512 0.02631 0.02667 0.02673 0.02705 0.02772 0.02818 0.02841 0.02957 0.02987 0.03000 0.03014 0.03046 0.03075 0.03121 0.03541 0.06624 0.10546 0.10765 0.10796 0.11032 0.11254 0.11487 0.11533 0.11749 0.11864 0.11900 0.12128 0.12192 0.12444 0.12573 0.12626 0.12726 0.13181 0.15898 0.16869 0.17263 0.17787 0.18552 0.18624 0.18813 0.19085 0.19246 0.19254 0.19505 0.19750 0.19812 0.19944 0.20185 0.21054 0.21877 0.24381 0.24732 0.26226 0.27258 0.29545 0.30116 0.30222 0.31295 0.32718 0.33402 0.34632 0.35840 0.36142 0.36272 0.36377 0.36407 0.36450 0.36465 0.36493 0.36501 0.36611 0.36631 0.36723 0.36822 0.36890 0.36899 0.36961 0.37135 0.38085 0.40187 0.43228 0.43339 0.43697 0.44140 0.44263 0.44604 0.48822 0.48970 0.48993 0.49079 0.49099 0.49174 0.52618 0.52731 0.52757 0.55104 0.55580 0.66534 0.89345 Angle between quadratic step and forces= 80.28 degrees. 1 2 3 0.00213755 0.00000280 0.00000000 0.00000166 0.00000002 0.00000002 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 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 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 2.43793 2.59617 2.81816 2.75130 2.29016 2.82734 2.81877 2.75491 2.57694 2.65062 2.65208 2.63312 2.06440 2.63283 2.06555 2.63627 2.06428 2.63625 2.06426 2.06440 2.79960 2.56056 2.65094 2.64955 2.62918 2.06454 2.63024 2.06370 2.63440 2.06209 2.63387 2.06218 3.58122 2.64931 2.65009 2.63396 2.06391 2.62946 2.06300 2.63548 2.06399 2.63889 2.06419 2.06457 2.06665 2.06381 2.20461 2.05007 2.17095 2.06214 2.13910 2.00635 2.13472 2.02219 2.08329 2.17623 2.12113 2.09056 2.07148 2.10475 2.09229 2.08590 2.10587 2.09046 2.08665 2.09830 2.08818 2.09667 2.09696 2.08890 2.09732 2.08893 2.09727 2.09698 2.05499 2.07548 2.14866 2.09252 2.12339 2.06724 2.11392 2.09647 2.07271 2.11264 2.09899 2.07133 2.08100 2.09430 2.10789 2.08224 2.09378 2.10712 2.10929 2.08721 2.08666 2.11682 2.08728 2.07888 2.10077 2.09877 2.08341 2.10211 2.07583 2.10521 2.09629 2.08947 2.09741 2.09601 2.09082 2.09635 2.09230 2.09536 2.09552 2.22370 2.00553 2.05337 2.18454 2.03272 2.06224 3.11120 -0.02377 -2.16299 1.06033 2.72930 -0.39003 -0.41849 2.74537 -0.59354 2.64222 2.55471 -0.49271 2.18067 -1.05458 -0.87943 2.16851 -2.43476 0.71350 0.65131 -2.48361 -2.70776 0.39615 0.49268 -2.68659 -3.04352 0.00245 0.03731 3.08328 -3.12705 0.03838 0.00794 -3.10981 3.12119 0.00150 -0.01392 -3.13362 0.00127 -3.13189 3.11911 -0.01405 0.01071 -3.12836 3.13045 -0.00862 -0.00468 3.14151 3.12844 -0.00856 -0.00128 3.13572 3.13778 -0.00840 -0.61729 2.53375 2.62219 -0.50996 0.07888 -3.02413 3.12150 0.01849 -3.12144 0.00601 0.01101 3.13846 3.12401 -0.04097 -0.00827 3.10994 -0.00682 3.13391 -3.13446 0.00627 0.00141 3.13284 -3.11716 0.01427 -0.00033 -3.13536 -3.14104 0.00711 0.00300 3.13803 -3.12835 0.00668 -3.11725 0.00081 0.00218 3.12024 3.12268 -0.02850 0.00287 3.13488 -0.00597 3.13141 -3.12424 0.01315 -0.00414 3.13298 -3.13598 0.00114 0.00471 -3.13653 -3.13266 0.00930 0.00034 3.14157 -3.13677 0.00446 -0.00000 -0.00001 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0.00001 0.00003 0.00002 -0.00001 -0.00002 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00264 0.00278 0.00256 0.00270 0.00058 0.00044 0.00069 0.00055 -0.00007 -0.00002 -0.00021 -0.00016 0.00001 0.00012 0.00015 0.00026 0.00012 0.00013 0.00007 0.00008 0.00001 0.00003 -0.00011 -0.00009 0.00004 0.00002 0.00003 0.00000 -0.00010 -0.00008 -0.00013 -0.00010 0.00010 0.00008 0.00003 0.00000 -0.00010 -0.00008 -0.00003 -0.00000 -0.00000 -0.00002 0.00002 0.00001 0.00001 0.00002 -0.00002 -0.00001 -0.00002 -0.00003 -0.00001 -0.00001 0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00006 -0.00003 -0.00001 -0.00001 0.00005 0.00000 -0.00000 0.00002 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00002 0.00002 0.00002 0.00002 0.00000 -0.00001 -0.00004 -0.00001 0.00001 -0.00000 0.00005 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00006 0.00006 -0.00014 0.00009 0.00013 -0.00022 0.00010 -0.00001 -0.00000 0.00000 0.00002 -0.00003 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00002 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00014 -0.00040 0.00027 -0.00004 0.00014 -0.00010 0.00006 0.00004 -0.00010 0.00006 0.00005 -0.00011 0.00003 -0.00001 -0.00002 0.00004 -0.00001 -0.00004 -0.00009 0.00006 0.00003 -0.00003 0.00002 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00002 -0.00014 0.00012 -0.00006 0.00003 0.00003 0.00020 0.00008 0.00068 0.00059 -0.00001 0.00007 0.00010 0.00018 -0.00002 -0.00008 -0.00014 -0.00020 -0.00107 -0.00096 -0.00116 -0.00105 0.00024 0.00020 0.00008 0.00004 -0.00003 0.00011 0.00013 0.00028 -0.00017 -0.00011 -0.00034 -0.00028 -0.00003 -0.00003 0.00001 0.00001 0.00003 0.00002 -0.00001 -0.00002 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00264 0.00278 0.00256 0.00270 0.00058 0.00044 0.00069 0.00055 -0.00007 -0.00002 -0.00021 -0.00016 0.00001 0.00012 0.00015 0.00026 0.00012 0.00013 0.00007 0.00008 0.00001 0.00003 -0.00011 -0.00009 0.00004 0.00002 0.00003 0.00000 -0.00010 -0.00008 -0.00013 -0.00010 0.00010 0.00008 0.00003 0.00000 -0.00010 -0.00008 -0.00003 -0.00000 -0.00000 -0.00002 0.00002 0.00001 0.00001 0.00002 -0.00002 -0.00001 -0.00002 -0.00003 -0.00001 -0.00001 0.00002 0.00002 0.00000 0.00001 2.43792 2.59611 2.81813 2.75130 2.29015 2.82740 2.81877 2.75491 2.57696 2.65061 2.65207 2.63312 2.06440 2.63283 2.06555 2.63628 2.06428 2.63625 2.06426 2.06440 2.79958 2.56059 2.65095 2.64957 2.62918 2.06453 2.63020 2.06369 2.63442 2.06209 2.63392 2.06217 3.58121 2.64931 2.65009 2.63397 2.06391 2.62946 2.06300 2.63548 2.06399 2.63889 2.06419 2.06457 2.06665 2.06381 2.20455 2.05013 2.17081 2.06223 2.13923 2.00613 2.13482 2.02218 2.08329 2.17624 2.12115 2.09053 2.07148 2.10475 2.09230 2.08590 2.10587 2.09045 2.08666 2.09831 2.08818 2.09667 2.09696 2.08890 2.09733 2.08893 2.09727 2.09698 2.05513 2.07508 2.14893 2.09248 2.12353 2.06713 2.11398 2.09651 2.07261 2.11270 2.09904 2.07122 2.08103 2.09429 2.10787 2.08228 2.09377 2.10708 2.10920 2.08727 2.08669 2.11679 2.08730 2.07888 2.10077 2.09877 2.08341 2.10210 2.07583 2.10521 2.09629 2.08947 2.09742 2.09601 2.09082 2.09634 2.09230 2.09536 2.09552 2.22373 2.00539 2.05349 2.18449 2.03275 2.06227 3.11140 -0.02369 -2.16231 1.06092 2.72929 -0.38996 -0.41839 2.74555 -0.59356 2.64214 2.55457 -0.49291 2.17959 -1.05554 -0.88059 2.16746 -2.43452 0.71370 0.65139 -2.48357 -2.70780 0.39626 0.49281 -2.68631 -3.04369 0.00234 0.03696 3.08300 -3.12709 0.03835 0.00795 -3.10980 3.12122 0.00152 -0.01393 -3.13363 0.00127 -3.13188 3.11911 -0.01405 0.01072 -3.12836 3.13046 -0.00861 -0.00468 3.14151 3.12843 -0.00856 -0.00128 3.13572 3.13779 -0.00840 -0.61464 2.53654 2.62475 -0.50726 0.07946 -3.02369 3.12219 0.01904 -3.12151 0.00599 0.01080 3.13830 3.12402 -0.04084 -0.00812 3.11020 -0.00670 3.13404 -3.13439 0.00635 0.00142 3.13287 -3.11727 0.01418 -0.00028 -3.13534 -3.14102 0.00711 0.00289 3.13795 -3.12848 0.00658 -3.11715 0.00088 0.00221 3.12024 3.12258 -0.02858 0.00284 3.13487 -0.00598 3.13139 -3.12421 0.01316 -0.00413 3.13300 -3.13600 0.00114 0.00469 -3.13655 -3.13266 0.00929 0.00035 3.14159 -3.13676 0.00447 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000003 0.011719 0.002138 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.132287e-08 def2SVP (5D, 7F) 43 43 43 1.00e+00 60 F 0.000000 1.290096 0.000000 1.373836 2.377195 0.000000 2.268986 3.330755 1.211902 0.000000 3.037907 2.503235 2.969528 3.921557 0.000000 4.507925 3.846073 4.366985 5.194239 1.491630 0.000000 5.329657 4.396892 5.472161 6.364065 2.526008 1.402646 0.000000 5.380091 4.953723 4.903094 5.526921 2.504798 1.403420 2.413890 0.000000 6.690376 5.773298 6.742327 7.563826 3.803626 2.428645 1.393386 2.785671 0.000000 5.114695 4.020540 5.527583 6.502686 2.746474 2.165075 1.092434 3.407556 2.152826 0.000000 6.730100 6.206980 6.289153 6.873648 3.790038 2.429963 2.787379 1.393233 2.412470 3.879595 0.000000 5.201011 5.039220 4.464804 4.936075 2.709238 2.165144 3.407461 1.093039 3.878646 4.315625 2.153651 0.000000 7.298277 6.555756 7.093874 7.787462 4.300924 2.809497 2.417582 2.416504 1.395056 3.403680 1.395041 3.403817 0.000000 7.426850 6.401517 7.619715 8.478793 4.678546 3.414847 2.154180 3.877976 1.092372 2.471878 3.404514 4.970979 2.160872 0.000000 7.488795 7.087393 6.890924 7.351052 4.658340 3.416256 3.879716 2.154471 3.404785 4.971951 1.092360 2.473386 2.161250 4.310290 0.000000 8.386754 7.628904 8.169404 8.831756 5.393339 3.901930 3.407942 3.407006 2.161293 4.304424 2.161099 4.304919 1.092433 2.492340 2.492661 0.000000 2.420825 3.034912 1.496165 2.376037 2.522168 3.765141 4.974032 4.137668 6.164719 5.179791 5.513651 3.638262 6.394828 7.097414 6.066657 7.452890 0.000000 3.576181 4.388719 2.548898 3.014098 3.880199 4.949226 6.190782 5.069368 7.286294 6.462145 6.363640 4.391050 7.365246 8.245502 6.747675 8.371278 1.481485 0.000000 3.826167 4.865968 2.980535 3.233536 4.981807 6.195140 7.376051 6.429799 8.545491 7.517621 7.745810 5.767623 8.712384 9.465085 8.146221 9.734458 2.496834 1.402815 0.000000 4.860845 5.528484 3.776624 4.133666 4.451057 5.173123 6.446264 4.958275 7.346755 6.896751 6.086919 4.168759 7.196736 8.345804 6.283439 8.111042 2.518181 1.402083 2.409845 0.000000 5.201020 6.246392 4.343608 4.439586 6.247456 7.361532 8.559279 7.457765 9.662420 8.749607 8.704612 6.721808 9.732020 10.596169 8.995798 10.711222 3.782601 2.433304 1.391300 2.790010 0.000000 3.250675 4.394518 2.680395 2.925064 5.060585 6.417565 7.518371 6.840222 8.777300 7.524693 8.205499 6.267163 9.084560 9.645991 8.702156 10.142385 2.710707 2.167850 1.092509 3.406067 2.142860 0.000000 6.007898 6.778801 4.926880 5.135089 5.830866 6.519917 7.768161 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2.161882 4.311391 0.000000 6.073847 5.385690 7.447252 8.161696 7.461601 8.373058 8.101764 9.733753 9.239172 7.133295 10.697470 10.138543 10.479341 9.265563 11.736415 11.380527 8.196090 9.288702 9.282225 10.519863 10.471849 8.463539 11.590709 10.762194 11.559182 10.648341 12.548735 3.894675 3.406384 3.405480 2.159827 4.301628 2.161544 4.312689 1.092523 2.490793 2.491777 0.000000 2.992997 3.032196 2.456627 3.414406 1.457834 2.499480 3.704232 2.960868 4.854311 4.008832 4.316025 2.694707 5.105675 5.792444 4.975453 6.167439 1.354992 2.494760 3.700639 3.015856 4.884592 3.983871 4.385786 2.772242 5.149354 5.817134 5.061483 4.400992 4.988667 5.438988 6.354293 4.614395 6.712486 5.429224 7.105938 6.984805 7.562368 8.178602 0.000000 4.039311 4.047349 3.443918 4.321602 2.159692 2.632359 3.791446 2.773522 4.742932 4.245567 3.980478 2.488318 4.824973 5.698419 4.542913 5.822378 2.099370 2.685647 3.996654 2.699927 4.967920 4.508066 3.993620 2.200366 4.955327 5.974501 4.490673 5.337485 5.770540 6.422692 7.112949 5.263800 7.650598 6.457340 7.952760 7.643302 8.523629 9.003343 1.093625 0.000000 2.430160 1.455926 2.927633 3.873191 1.363658 2.465636 2.992680 3.653962 4.350164 2.767670 4.827977 3.930247 5.112629 5.032368 5.755979 6.180744 3.103996 4.568122 5.408146 5.423724 6.766166 5.205377 6.779178 5.241594 7.348140 7.507409 7.529888 2.528349 2.952809 3.776820 4.334759 2.633215 4.930491 4.078480 5.157506 4.978318 5.885227 6.223511 2.499530 3.391113 0.000000 3.324523 2.174792 3.934066 4.775008 2.111368 2.632140 2.682541 3.892947 3.942540 2.269505 4.845914 4.389712 4.869939 4.464057 5.836670 5.874260 4.179452 5.645511 6.498823 6.443379 7.858266 6.268416 7.812730 6.172191 8.425902 8.592878 8.520197 2.724385 2.756502 4.000615 4.032747 2.293105 4.963341 4.476627 4.978710 4.538663 5.959887 5.984055 3.464914 4.241145 1.092119 0.000000 7.964578 8.932097 6.991855 6.999017 8.464084 9.295503 10.512675 9.074312 11.411040 10.863501 10.105549 8.243556 11.230444 12.371901 10.149533 12.075931 6.173488 4.692241 4.152953 4.153502 2.853732 4.996385 2.853058 4.994847 1.895102 2.974207 2.972387 10.027256 10.938827 10.336208 12.024875 10.914511 11.481277 9.808257 12.278558 12.785744 11.868419 13.214375 7.011380 6.723299 9.237843 10.315120 0.000000 0.1927005 0.0743031 0.0566813 1 -3626.97268140 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 10.1250, EpsInf= 2.0874) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 3.90D-14 1.00D-09 XBig12= 1.61D+02 5.15D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 3.90D-14 1.00D-09 XBig12= 1.52D+01 6.62D-01. 129 vectors produced by pass 2 Test12= 3.90D-14 1.00D-09 XBig12= 4.47D-01 1.00D-01. 129 vectors produced by pass 3 Test12= 3.90D-14 1.00D-09 XBig12= 1.47D-02 2.42D-02. 129 vectors produced by pass 4 Test12= 3.90D-14 1.00D-09 XBig12= 3.77D-04 2.27D-03. 129 vectors produced by pass 5 Test12= 3.90D-14 1.00D-09 XBig12= 2.82D-06 1.18D-04. 121 vectors produced by pass 6 Test12= 3.90D-14 1.00D-09 XBig12= 1.54D-08 1.11D-05. 58 vectors produced by pass 7 Test12= 3.90D-14 1.00D-09 XBig12= 8.45D-11 8.61D-07. 3 vectors produced by pass 8 Test12= 3.90D-14 1.00D-09 XBig12= 4.08D-13 4.66D-08. 2 vectors produced by pass 9 Test12= 3.90D-14 1.00D-09 XBig12= 2.09D-15 3.01D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 958 with 132 vectors. Isotropic polarizability for W= 0.000000 394.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT15024.700S 2025-11-23T19:25:29.000 -19.24270 -14.45515 -10.41237 -10.37882 -10.36151 -10.34370 -10.33526 -10.32743 -10.32651 -10.32101 -10.31905 -10.31849 -10.31804 -10.31743 -10.31730 -10.31674 -10.31216 -10.31015 -10.30991 -10.30924 -10.30846 -10.30766 -10.30719 -10.30715 -10.30700 -10.30633 -8.81505 -6.64055 -6.62744 -6.62712 -2.74430 -2.74051 -2.74027 -2.72982 -2.72982 -1.14483 -1.04055 -0.98217 -0.96914 -0.95925 -0.93583 -0.91513 -0.88821 -0.86303 -0.85551 -0.84587 -0.84436 -0.83496 -0.81817 -0.76958 -0.76324 -0.71820 -0.70876 -0.70086 -0.69542 -0.69049 -0.67550 -0.65021 -0.63508 -0.62851 -0.60455 -0.60302 -0.56747 -0.56407 -0.55438 -0.55127 -0.54647 -0.54349 -0.53916 -0.53302 -0.52737 -0.52304 -0.51785 -0.51154 -0.50854 -0.50828 -0.49386 -0.48527 -0.47579 -0.47076 -0.46899 -0.44727 -0.44421 -0.44045 -0.43849 -0.43066 -0.42934 -0.42781 -0.41474 -0.39657 -0.37781 -0.37386 -0.35858 -0.34840 -0.34234 -0.33993 -0.33893 -0.33170 -0.32663 -0.30157 -0.02298 0.00172 0.03654 0.04619 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2.02967 2.03937 2.04973 2.05777 2.06126 2.06517 2.06795 2.07071 2.07444 2.08332 2.08861 2.10546 2.11476 2.13816 2.15263 2.15991 2.17710 2.18859 2.19197 2.19513 2.20799 2.21101 2.22345 2.23210 2.23842 2.23928 2.24205 2.24401 2.25782 2.27230 2.29498 2.30095 2.32384 2.34921 2.35301 2.36186 2.37176 2.37554 2.38245 2.38571 2.38700 2.38959 2.39695 2.41891 2.42188 2.42380 2.42439 2.43023 2.43529 2.44464 2.45957 2.48650 2.49654 2.51102 2.54534 2.58820 2.60479 2.62130 2.62931 2.64932 2.65321 2.67203 2.68018 2.70004 2.70349 2.70469 2.71660 2.71953 2.72814 2.73057 2.73644 2.74583 2.77716 2.79867 2.80422 2.81298 2.81732 2.81897 2.82081 2.82683 2.83717 2.85296 2.89200 2.91163 2.93529 2.94723 2.95458 2.95921 2.96517 2.96643 2.97230 3.00019 3.03233 3.08922 3.12103 3.14449 3.15373 3.18775 3.20387 3.22527 3.24188 3.25101 3.30028 3.35262 3.37092 3.40827 3.48177 3.52241 3.55787 3.59178 3.60199 3.64599 3.71354 3.72448 3.72723 3.74051 3.91851 Mulliken charges: 1 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 N C C O C C C C C H C H C H H H C C C C C H C H C H H C C C C H C H C H H H C H C H Br -0.158293 0.040151 0.172058 -0.241343 0.041068 0.017310 -0.057601 -0.053455 -0.036024 0.043512 -0.035481 0.046650 -0.029551 0.048346 0.049281 0.050798 -0.069196 0.060085 -0.055381 -0.059105 -0.001519 0.059386 -0.003694 0.051741 -0.052505 0.049921 0.048572 0.026066 -0.047596 -0.040172 -0.036865 0.046186 -0.035193 0.037383 -0.022265 0.048247 0.050298 0.052246 -0.014606 0.062747 -0.067052 0.063629 -0.048784 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 11 13 17 18 19 20 21 23 25 28 29 30 31 33 35 39 41 43 N C C O C C C C C C C C C C C C C C C C C C C C C C Br -0.158293 0.040151 0.172058 -0.241343 0.041068 0.017310 -0.014089 -0.006805 0.012323 0.013799 0.021248 -0.069196 0.060085 0.004005 -0.007364 0.048402 0.044878 -0.052505 0.026066 -0.001410 -0.002789 0.011382 0.015104 0.029982 0.048141 -0.003423 -0.048784 0.00000 391.076 86.738 414.956 126.573 -60.897 378.690 304.784 55.169 347.689 78.428 -33.246 310.019 -9.4387 -6.8623 -0.0078 -0.0050 0.0037 3.7629 16.0942 26.6185 36.8823 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.5430 26.3949 36.7573 39.3555 41.1597 50.1203 68.5608 90.1501 111.4827 137.0831 146.2260 178.5344 192.4869 233.6877 241.9712 265.9534 285.4840 300.5664 343.8285 361.1934 372.6474 409.4600 417.8941 421.9063 422.1337 425.3502 500.7152 511.3709 517.3749 560.4974 596.6307 630.1963 633.2569 645.6343 653.4624 660.8926 691.8727 702.1426 719.7598 724.2992 725.2355 756.2976 789.0271 796.2272 802.5660 814.7011 855.0737 861.5044 867.6162 876.9635 882.4802 926.6275 927.1342 940.8374 968.0516 977.9939 999.1843 1005.5231 1013.3562 1017.8494 1019.9748 1023.1106 1028.7381 1029.2809 1047.1861 1050.6874 1056.2237 1061.3654 1075.9271 1106.5130 1110.2980 1114.6288 1115.9684 1140.9120 1166.7135 1167.1605 1190.6262 1198.8916 1203.3007 1256.3566 1271.4749 1296.2453 1318.5583 1328.6111 1331.2193 1338.9407 1348.6230 1365.8605 1374.3039 1402.7453 1421.3643 1452.7302 1487.6870 1491.3832 1538.3432 1540.6623 1542.1450 1620.2542 1649.7600 1665.4397 1668.6220 1685.1092 1692.5600 1693.2223 1707.3207 1726.5308 1826.6696 3196.9502 3203.0405 3207.1371 3207.6213 3213.8357 3214.7513 3215.5041 3218.8959 3220.2080 3221.7617 3223.7337 3228.3573 3229.4680 3233.2518 3233.7095 3234.8563 5.5086 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