Gaussian 16 GINC-EXP-3-51 GFERNAN SMD(DCM)-wB97x-D/def2-SVP ES64L-G16RevC.01 23-Nov-2025 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 47 47 (5D, 7F) def2SVP RwB97XD def2SVP FOpt # opt freq=noraman wB97xd/def2svp scrf=(solvent=DiChloroEthane,smd)nosymm 346.27299999999974 0 1 AuxInfo=1/0/N:2;3;5;6;7;8;9;11;13;17;18;19;20;21;23;25;29;30;31;32;34;36;39;41;44;1;4;43;10;12;14;15;16;22;24;26;27;28;33;35;37;38;40;42;45;46;47/rA:47nN0C0C0O0C0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0H0C0H0C0H0H0C0H0C0H0O0C0H0H0H0/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;6.3704,2.0402,1.796;-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;.819,-.5946,.7461;1.5213,-1.3755,1.0513;-1.4077,-.4391,-.3794;-2.3757,-.9124,-.5577;-3.4932,1.3518,-6.3302;-3.8599,.0686,-6.8438;-4.6797,-.3214,-6.2773;-4.1488,.1642,-7.8696;-3.0258,-.5973,-6.7688; g16 Output=671.log nprocshared=44 mem=120GB chk=671.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 R47 R48 R49 R50 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 29 29 30 30 31 31 32 32 34 34 36 39 41 43 44 44 44 2 3 29 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 28 30 31 32 33 34 35 36 37 36 38 43 40 42 44 45 46 47 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 1.0924 1.4019 1.4023 1.3939 1.0922 1.3915 1.0917 1.3946 1.0922 1.3964 1.0923 1.43 1.0937 1.0921 1.43 1.07 1.07 1.07 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A74 A75 A76 A77 A78 A79 A80 2 1 1 29 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 30 29 29 32 29 29 34 30 30 36 31 31 36 32 32 34 5 5 17 2 2 5 36 43 43 43 45 45 46 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 29 29 29 30 30 30 31 31 31 32 32 32 34 34 34 36 36 36 39 39 39 41 41 41 43 44 44 44 44 44 44 3 29 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 28 28 30 31 31 32 33 33 34 35 35 36 37 37 36 38 38 34 43 43 17 40 40 5 42 42 44 45 46 47 46 47 47 126.1693 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 109.5 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D109 D110 D111 D112 D113 3 3 2 2 1 1 41 41 1 1 29 29 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 31 31 2 2 30 30 29 29 33 33 29 29 35 35 30 30 37 37 31 31 38 38 32 34 36 36 36 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 29 29 29 29 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 34 34 34 34 36 36 43 43 43 2 2 3 3 29 29 29 29 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 30 30 30 30 31 31 31 31 32 32 32 32 34 34 34 34 36 36 36 36 36 36 36 36 43 43 44 44 44 29 41 4 17 30 31 30 31 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 28 23 28 21 28 21 28 32 33 32 33 34 35 34 35 36 37 36 37 36 38 36 38 34 43 34 43 32 43 32 43 44 44 45 46 47 178.0855 -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 0.8543 -179.1304 69.2886 -170.7114 -50.7114 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 47 1.00e+00 60 F Berny optimization. local minimum Step number 13 out of a maximum of 253 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00227 0.00520 0.00748 0.00877 0.01402 0.01616 0.01667 0.01703 0.01720 0.01733 0.01792 0.01884 0.01930 0.02050 0.02053 0.02064 0.02099 0.02105 0.02106 0.02117 0.02120 0.02142 0.02146 0.02148 0.02151 0.02152 0.02154 0.02160 0.02161 0.02161 0.02166 0.02168 0.02168 0.02171 0.02172 0.02192 0.02262 0.02342 0.02508 0.02658 0.03293 0.07060 0.10058 0.10634 0.15545 0.15711 0.15973 0.15994 0.15997 0.15999 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16005 0.16041 0.16065 0.16207 0.16314 0.16738 0.18511 0.19635 0.21779 0.21999 0.22000 0.22001 0.22006 0.22163 0.23216 0.23346 0.23393 0.23489 0.23667 0.24372 0.24816 0.24965 0.24982 0.25026 0.25046 0.25222 0.25714 0.29229 0.31725 0.33285 0.34029 0.34259 0.34319 0.34391 0.34466 0.34474 0.34530 0.34532 0.34534 0.34534 0.34535 0.34539 0.34540 0.34544 0.34571 0.34605 0.34614 0.35224 0.35882 0.36565 0.37106 0.37273 0.37405 0.38156 0.41046 0.41638 0.41733 0.41964 0.41975 0.43187 0.43574 0.44962 0.45433 0.45480 0.45824 0.45875 0.46448 0.46513 0.46591 0.46744 0.46814 0.46845 0.48205 0.49833 0.51012 0.52466 0.57292 0.68119 0.99024 -3.47844099e-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 R47 R48 R49 R50 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 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 2.44108 2.59401 2.80662 2.75451 2.29152 2.82859 2.81937 2.75544 2.57616 2.65066 2.65206 2.63323 2.06444 2.63294 2.06554 2.63627 2.06434 2.63630 2.06431 2.06443 2.80077 2.56033 2.65265 2.65131 2.63154 2.06541 2.63272 2.06443 2.63687 2.06426 2.63630 2.06442 2.06439 2.64428 2.65852 2.63391 2.06375 2.61307 2.06303 2.64765 2.05968 2.65813 2.06317 2.53398 2.06695 2.06361 2.66509 2.08380 2.07274 2.08373 2.20651 2.05403 2.16505 2.06407 2.14035 2.00755 2.13221 2.02231 2.08237 2.17714 2.12091 2.09128 2.07099 2.10517 2.09171 2.08606 2.10610 2.09001 2.08688 2.09824 2.08831 2.09660 2.09710 2.08886 2.09722 2.08870 2.09741 2.09706 2.05605 2.07442 2.14894 2.09064 2.12132 2.07117 2.10580 2.09134 2.08595 2.10474 2.09344 2.08476 2.09770 2.08839 2.09710 2.09868 2.08768 2.09679 2.08822 2.09748 2.09747 2.12821 2.09250 2.06218 2.12006 2.09948 2.06339 2.11272 2.07509 2.09534 2.08863 2.08035 2.11420 2.09951 2.11374 2.06992 2.08325 2.17050 2.02944 2.22235 2.00715 2.05310 2.18565 2.03367 2.06045 2.08306 1.94773 1.85820 1.94748 1.90108 1.90673 1.90113 3.11382 -0.01882 -2.16428 1.05983 2.79044 -0.32469 -0.35957 2.80848 -0.60001 2.63229 2.55058 -0.50030 2.17623 -1.05571 -0.88327 2.16797 -2.43247 0.71483 0.65558 -2.48031 -2.70463 0.39887 0.49378 -2.68590 -3.04223 0.00739 0.04073 3.09035 -3.12763 0.03780 0.00833 -3.10943 3.12202 0.00186 -0.01404 -3.13419 0.00085 -3.13200 3.11868 -0.01417 0.01058 -3.12858 3.13078 -0.00839 -0.00451 -3.14138 3.12830 -0.00857 -0.00117 3.13570 3.13798 -0.00833 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-0.00002 -0.00003 -0.00002 -0.00003 0.00005 0.00005 0.00005 0.00005 0.00002 0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00022 -0.00023 -0.00023 -0.00023 -0.00003 -0.00002 -0.00002 -0.00002 0.00001 0.00000 0.00001 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 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00005 -0.00008 0.00004 0.00001 0.00004 0.00005 -0.00004 -0.00003 -0.00001 0.00001 0.00002 0.00004 0.00002 0.00004 0.00001 0.00003 -0.00001 0.00005 -0.00003 0.00003 0.00000 -0.00005 -0.00001 -0.00007 -0.00013 -0.00007 0.00030 0.00029 0.00033 2.44109 2.59402 2.80662 2.75451 2.29153 2.82859 2.81936 2.75544 2.57615 2.65066 2.65206 2.63323 2.06445 2.63294 2.06553 2.63627 2.06434 2.63630 2.06431 2.06443 2.80078 2.56033 2.65265 2.65130 2.63153 2.06541 2.63273 2.06443 2.63688 2.06426 2.63629 2.06442 2.06439 2.64429 2.65854 2.63391 2.06375 2.61306 2.06302 2.64765 2.05968 2.65813 2.06317 2.53398 2.06695 2.06361 2.66509 2.08381 2.07274 2.08371 2.20649 2.05405 2.16505 2.06406 2.14034 2.00759 2.13219 2.02233 2.08236 2.17713 2.12090 2.09129 2.07098 2.10517 2.09171 2.08606 2.10610 2.09001 2.08687 2.09824 2.08831 2.09660 2.09710 2.08886 2.09722 2.08870 2.09741 2.09706 2.05602 2.07447 2.14892 2.09064 2.12131 2.07117 2.10580 2.09134 2.08595 2.10474 2.09344 2.08477 2.09770 2.08839 2.09710 2.09868 2.08768 2.09679 2.08822 2.09748 2.09747 2.12825 2.09248 2.06216 2.12007 2.09951 2.06335 2.11274 2.07506 2.09535 2.08863 2.08035 2.11419 2.09951 2.11374 2.06991 2.08324 2.17050 2.02944 2.22232 2.00718 2.05309 2.18568 2.03367 2.06043 2.08307 1.94774 1.85822 1.94749 1.90105 1.90670 1.90115 3.11378 -0.01872 -2.16440 1.05972 2.79099 -0.32423 -0.35916 2.80881 -0.60009 2.63221 2.55064 -0.50024 2.17628 -1.05566 -0.88321 2.16803 -2.43251 0.71481 0.65554 -2.48032 -2.70465 0.39885 0.49376 -2.68593 -3.04218 0.00744 0.04078 3.09040 -3.12761 0.03782 0.00832 -3.10943 3.12200 0.00185 -0.01403 -3.13418 0.00085 -3.13200 3.11868 -0.01417 0.01058 -3.12858 3.13077 -0.00839 -0.00451 -3.14138 3.12830 -0.00857 -0.00117 3.13570 3.13798 -0.00833 -0.63516 2.51788 2.60093 -0.52922 0.07758 -3.02505 3.12372 0.02110 -3.11722 0.00938 0.01325 3.13986 3.12026 -0.04487 -0.01001 3.10804 -0.00778 3.13359 -3.13443 0.00694 0.00128 3.13307 -3.11688 0.01491 -0.00117 -3.13614 3.14065 0.00568 0.00440 3.13937 -3.12734 0.00763 -3.11387 0.00292 0.00178 3.11857 3.11880 -0.03181 0.00259 3.13517 -0.00440 3.13195 -3.12169 0.01466 -0.00429 3.13143 -3.13677 -0.00105 0.00267 -3.13810 -3.13358 0.00883 0.00161 -3.14073 -3.13426 0.00658 -0.00195 3.14044 1.06893 3.14119 -1.06975 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.001658 0.000382 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.766580e-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 R47 R48 R49 R50 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 29 29 30 30 31 31 32 32 34 34 36 39 41 43 44 44 44 2 3 29 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 28 30 31 32 33 34 35 36 37 36 38 43 40 42 44 45 46 47 1.2918 1.3727 1.4852 1.4576 1.2126 1.4968 1.4919 1.4581 1.3632 1.4027 1.4034 1.3934 1.0925 1.3933 1.093 1.3951 1.0924 1.3951 1.0924 1.0924 1.4821 1.3549 1.4037 1.403 1.3925 1.093 1.3932 1.0925 1.3954 1.0924 1.3951 1.0924 1.0924 1.3993 1.4068 1.3938 1.0921 1.3828 1.0917 1.4011 1.0899 1.4066 1.0918 1.3409 1.0938 1.092 1.4103 1.1027 1.0968 1.1027 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A74 A75 A76 A77 A78 A79 A80 2 1 1 29 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 30 29 29 32 29 29 34 30 30 36 31 31 36 32 32 34 5 5 17 2 2 5 36 43 43 43 45 45 46 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 29 29 29 30 30 30 31 31 31 32 32 32 34 34 34 36 36 36 39 39 39 41 41 41 43 44 44 44 44 44 44 3 29 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 28 28 30 31 31 32 33 33 34 35 35 36 37 37 36 38 38 34 43 43 17 40 40 5 42 42 44 45 46 47 46 47 47 126.4235 117.6874 124.0484 118.2623 122.6328 115.0244 122.1669 115.8699 119.3108 124.7408 121.519 119.8215 118.6588 120.6173 119.8461 119.5227 120.6706 119.7487 119.5695 120.2204 119.6512 120.1266 120.1548 119.683 120.1621 119.6738 120.1729 120.1527 117.8027 118.8555 123.1253 119.7847 121.5429 118.6692 120.6535 119.8251 119.5159 120.5927 119.9455 119.4481 120.1893 119.6557 120.1549 120.2454 119.6151 120.1371 119.6459 120.1767 120.1763 121.9376 119.8913 118.1544 121.4706 120.2912 118.2236 121.0501 118.8938 120.0541 119.6695 119.1953 121.1345 120.2933 121.1083 118.5976 119.3614 124.3604 116.2781 127.3313 115.0011 117.6338 125.2286 116.5208 118.0554 119.3508 111.5966 106.4669 111.5826 108.9236 109.2478 108.927 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D108 D109 D110 D111 D112 3 3 2 2 1 1 41 41 1 1 29 29 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 31 31 2 2 30 30 29 29 33 33 29 29 35 35 30 30 37 37 31 31 38 38 32 34 36 36 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 29 29 29 29 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 34 34 34 34 36 36 43 43 2 2 3 3 29 29 29 29 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 30 30 30 30 31 31 31 31 32 32 32 32 34 34 34 34 36 36 36 36 36 36 36 36 43 43 44 44 29 41 4 17 30 31 30 31 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 28 23 28 21 28 21 28 32 33 32 33 34 35 34 35 36 37 36 37 36 38 36 38 34 43 34 43 32 43 32 43 44 44 45 46 178.409 -1.0782 -124.004 60.7237 159.8804 -18.6034 -20.602 160.9142 -34.3781 150.8193 146.1375 -28.6651 124.6889 -60.4879 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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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 346.27299999999974 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0.81802 0.82112 0.82802 0.83242 0.83633 0.84041 0.84573 0.84837 0.85210 0.86171 0.87111 0.87564 0.88181 0.88320 0.88760 0.89007 0.90431 0.90592 0.92064 0.93366 0.93761 0.94349 0.96856 0.97162 0.98852 0.99285 1.00516 1.01600 1.02782 1.04282 1.05512 1.06811 1.07826 1.08454 1.10556 1.11057 1.12716 1.14492 1.15755 1.15904 1.16409 1.17975 1.18620 1.21019 1.22312 1.23499 1.24461 1.25607 1.28002 1.28601 1.28653 1.29261 1.29542 1.31421 1.32292 1.32374 1.32961 1.33489 1.33843 1.34808 1.35686 1.36381 1.37048 1.37282 1.37629 1.38140 1.38254 1.39051 1.39537 1.39787 1.40652 1.41780 1.41841 1.45540 1.50765 1.52395 1.54318 1.56175 1.56888 1.58343 1.60346 1.60843 1.62380 1.62666 1.65083 1.65848 1.68637 1.71005 1.72201 1.72448 1.73856 1.75342 1.76045 1.76154 1.76508 1.77329 1.78092 1.78204 1.78795 1.79687 1.80458 1.80663 1.80781 1.81963 1.82323 1.82843 1.83063 1.83483 1.83753 1.84270 1.84337 1.84672 1.84866 1.85775 1.86069 1.86483 1.86825 1.87501 1.88323 1.89100 1.89474 1.90299 1.90590 1.91598 1.92472 1.93335 1.94132 1.94579 1.96151 1.96867 1.97512 1.98164 1.98698 1.99810 2.00315 2.01878 2.02651 2.03429 2.03916 2.04625 2.05314 2.06374 2.06548 2.06671 2.06915 2.07605 2.07761 2.08119 2.09534 2.10792 2.13009 2.15417 2.15493 2.16884 2.18259 2.18737 2.20015 2.20421 2.21185 2.22619 2.23182 2.23516 2.24112 2.24426 2.24765 2.25001 2.25801 2.26997 2.27779 2.28688 2.30164 2.32868 2.33846 2.34837 2.35993 2.36811 2.37317 2.38196 2.38767 2.38857 2.39119 2.40816 2.40949 2.41265 2.42001 2.42572 2.43081 2.43194 2.43624 2.44507 2.46019 2.48980 2.49106 2.50238 2.53121 2.54378 2.56524 2.61227 2.61768 2.62650 2.65152 2.65782 2.67242 2.68253 2.70150 2.70516 2.70784 2.71193 2.71906 2.73143 2.73413 2.73974 2.74597 2.75318 2.76201 2.78804 2.80633 2.81376 2.81666 2.82040 2.82311 2.82692 2.84289 2.84864 2.86188 2.89423 2.89890 2.92319 2.94592 2.95536 2.96130 2.96584 2.96854 2.97133 2.97373 2.98026 3.03022 3.04854 3.05960 3.10430 3.13047 3.14543 3.17543 3.17730 3.19816 3.21524 3.23196 3.24502 3.25374 3.32815 3.35826 3.37504 3.39774 3.44701 3.53828 3.58316 3.61368 3.71919 3.72459 3.73341 3.79840 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 44 45 46 47 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 H C C C C H C H C H H C H C H O C H H H -0.162054 0.041404 0.169848 -0.245809 0.041628 0.017512 -0.058521 -0.053754 -0.036294 0.042493 -0.035696 0.046371 -0.030422 0.047686 0.048886 0.050244 -0.070838 0.046702 -0.056419 -0.060692 -0.035357 0.048847 -0.036727 0.041160 -0.031705 0.048182 0.047063 0.049053 0.028737 -0.044254 -0.038813 -0.138026 0.044755 -0.073372 0.037791 0.241149 0.039404 0.039531 -0.018420 0.059382 -0.074592 0.061130 -0.338170 0.108545 0.060099 0.072166 0.060169 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2348 -7.7266 -3.1253 8.4257 -139.3816 -158.4026 -131.4656 14.7657 22.9797 -4.3002 3.7017 -15.3193 11.6177 14.7657 22.9797 -4.3002 151.8552 -61.9892 119.1093 16.3090 4.6181 52.0984 -78.0423 -86.7580 93.0591 -37.1473 -5953.7982 -4355.3692 -6499.2636 -571.8265 -1801.7268 -604.2618 799.8934 -1340.9236 1204.6563 -1721.9798 -1864.3677 -2064.8375 465.4855 -837.6023 -144.5124 0 -1168.0771908 7.978E-9 3.34E-6 2.7520993,-11.3895558,8.6374565,10.9779262,17.084815,-3.1970894 C01 [X(C25H19N1O2)] -0.4857918 -3.0398923 -1.2295981 -0.000003615 0.000006562 0.000004726 0.000004029 -0.000002862 -0.000008446 0.000001199 -0.000003218 -0.000004771 0.000001928 0.000002689 0.000002503 -0.000006666 0.000000581 -0.000001097 0.000000066 0.000001927 -0.000001104 -0.000001502 0.000001193 0.000001267 -0.000001837 0.000000975 0.000000158 -0.000001881 0.000001544 0.000001044 -0.000001112 0.000000466 0.000000504 -0.000001832 0.000001434 0.000001261 -0.000001340 0.000000920 0.000001137 -0.000001858 0.000001199 0.000001780 -0.000002023 0.000001387 0.000001294 -0.000002005 0.000001980 0.000001265 -0.000002580 0.000001898 0.000001670 -0.000005744 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0.000009986 -0.000004690 -0.000006802 -0.000003141 -0.000003859 0.000001056 0.000001601 -0.000002243 -0.000004386 -0.000005268 0.000000120 0.000001114 346.27299999999974 AuxInfo=1/0/N:2;3;5;6;7;8;9;11;13;17;18;19;20;21;23;25;29;30;31;32;34;36;39;41;44;1;4;43;10;12;14;15;16;22;24;26;27;28;33;35;37;38;40;42;45;46;47/rA:47nN0C0C0O0C0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0H0C0H0C0H0H0C0H0C0H0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3529,1.6843,-.7589;-1.1164,.7187,-1.1506;.2954,1.7726,.4478;.1539,2.7141,1.1988;-.5193,-1.08,.4876;-.9031,-2.3663,1.1386;-1.6458,-3.3408,.4558;-.5244,-2.6167,2.4666;-2.0083,-4.5287,1.0876;-1.925,-3.1793,-.5879;-.8932,-3.8019,3.0994;.0486,-1.8666,3.0177;-1.6358,-4.7619,2.4116;-2.5791,-5.2808,.538;-.6001,-3.9747,4.1375;-1.9202,-5.6936,2.9061;1.2758,.6752,.7216;2.6701,1.0589,1.0462;3.2562,2.1629,.4074;3.4338,.3344,1.9738;4.5743,2.522,.6772;2.679,2.7397,-.3198;4.7511,.6975,2.2453;2.9885,-.5091,2.5063;5.3268,1.7902,1.5966;5.0165,3.3797,.1651;5.3286,.1271,2.9764;6.3592,2.0752,1.8118;-1.7514,.84,-2.4877;-2.2402,-.2742,-3.1788;-1.8456,2.0995,-3.1075;-2.8049,-.1534,-4.4474;-2.1653,-1.2712,-2.7396;-2.4078,2.2361,-4.3634;-1.4735,2.9778,-2.5766;-2.8941,1.1085,-5.0495;-3.1658,-1.0473,-4.956;-2.4899,3.2142,-4.8413;.8302,-.6035,.7666;1.5385,-1.3769,1.0774;-1.3987,-.4714,-.3578;-2.3661,-.9499,-.5241;-3.4217,1.3331,-6.2617;-3.9276,.2481,-7.0072;-4.7583,-.2526,-6.4826;-4.3025,.6662,-7.9494;-3.1412,-.4915,-7.2318; Gaussian 16 GINC-EXP-3-51 GFERNAN SMD(DCM)-wB97x-D/def2-SVP ES64L-G16RevC.01 RwB97XD def2SVP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/def2SVP Freq 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 0 0 0 0 346.27299999999974 AuxInfo=1/0/N:2;3;5;6;7;8;9;11;13;17;18;19;20;21;23;25;29;30;31;32;34;36;39;41;44;1;4;43;10;12;14;15;16;22;24;26;27;28;33;35;37;38;40;42;45;46;47/rA:47nN0C0C0O0C0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0H0C0H0C0H0H0C0H0C0H0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3529,1.6843,-.7589;-1.1164,.7187,-1.1506;.2954,1.7726,.4478;.1539,2.7141,1.1988;-.5193,-1.08,.4876;-.9031,-2.3663,1.1386;-1.6458,-3.3408,.4558;-.5244,-2.6167,2.4666;-2.0083,-4.5287,1.0876;-1.925,-3.1793,-.5879;-.8932,-3.8019,3.0994;.0486,-1.8666,3.0177;-1.6358,-4.7619,2.4116;-2.5791,-5.2808,.538;-.6001,-3.9747,4.1375;-1.9202,-5.6936,2.9061;1.2758,.6752,.7216;2.6701,1.0589,1.0462;3.2562,2.1629,.4074;3.4338,.3344,1.9738;4.5743,2.522,.6772;2.679,2.7397,-.3198;4.7511,.6975,2.2453;2.9885,-.5091,2.5063;5.3268,1.7902,1.5966;5.0165,3.3797,.1651;5.3286,.1271,2.9764;6.3592,2.0752,1.8118;-1.7514,.84,-2.4877;-2.2402,-.2742,-3.1788;-1.8456,2.0995,-3.1075;-2.8049,-.1534,-4.4474;-2.1653,-1.2712,-2.7396;-2.4078,2.2361,-4.3634;-1.4735,2.9778,-2.5766;-2.8941,1.1085,-5.0495;-3.1658,-1.0473,-4.956;-2.4899,3.2142,-4.8413;.8302,-.6035,.7666;1.5385,-1.3769,1.0774;-1.3987,-.4714,-.3578;-2.3661,-.9499,-.5241;-3.4217,1.3331,-6.2617;-3.9276,.2481,-7.0072;-4.7583,-.2526,-6.4826;-4.3025,.6662,-7.9494;-3.1412,-.4915,-7.2318; 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 R47 R48 R49 R50 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 29 29 30 30 31 31 32 32 34 34 36 39 41 43 44 44 44 2 3 29 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 28 30 31 32 33 34 35 36 37 36 38 43 40 42 44 45 46 47 1.2918 1.3727 1.4852 1.4576 1.2126 1.4968 1.4919 1.4581 1.3632 1.4027 1.4034 1.3934 1.0925 1.3933 1.093 1.3951 1.0924 1.3951 1.0924 1.0924 1.4821 1.3549 1.4037 1.403 1.3925 1.093 1.3932 1.0925 1.3954 1.0924 1.3951 1.0924 1.0924 1.3993 1.4068 1.3938 1.0921 1.3828 1.0917 1.4011 1.0899 1.4066 1.0918 1.3409 1.0938 1.092 1.4103 1.1027 1.0968 1.1027 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A74 A75 A76 A77 A78 A79 A80 2 1 1 29 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 30 29 29 32 29 29 34 30 30 36 31 31 36 32 32 34 5 5 17 2 2 5 36 43 43 43 45 45 46 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 29 29 29 30 30 30 31 31 31 32 32 32 34 34 34 36 36 36 39 39 39 41 41 41 43 44 44 44 44 44 44 3 29 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 28 28 30 31 31 32 33 33 34 35 35 36 37 37 36 38 38 34 43 43 17 40 40 5 42 42 44 45 46 47 46 47 47 126.4235 117.6874 124.0484 118.2623 122.6328 115.0244 122.1669 115.8699 119.3108 124.7408 121.519 119.8215 118.6588 120.6173 119.8461 119.5227 120.6706 119.7487 119.5695 120.2204 119.6512 120.1266 120.1548 119.683 120.1621 119.6738 120.1729 120.1527 117.8027 118.8555 123.1253 119.7847 121.5429 118.6692 120.6535 119.8251 119.5159 120.5927 119.9455 119.4481 120.1893 119.6557 120.1549 120.2454 119.6151 120.1371 119.6459 120.1767 120.1763 121.9376 119.8913 118.1544 121.4706 120.2912 118.2236 121.0501 118.8938 120.0541 119.6695 119.1953 121.1345 120.2933 121.1083 118.5976 119.3614 124.3604 116.2781 127.3313 115.0011 117.6338 125.2286 116.5208 118.0554 119.3508 111.5966 106.4669 111.5826 108.9236 109.2478 108.927 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D109 D110 D111 D112 D113 3 3 2 2 1 1 41 41 1 1 29 29 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 31 31 2 2 30 30 29 29 33 33 29 29 35 35 30 30 37 37 31 31 38 38 32 34 36 36 36 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 29 29 29 29 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 34 34 34 34 36 36 43 43 43 2 2 3 3 29 29 29 29 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 30 30 30 30 31 31 31 31 32 32 32 32 34 34 34 34 36 36 36 36 36 36 36 36 43 43 44 44 44 29 41 4 17 30 31 30 31 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 28 23 28 21 28 21 28 32 33 32 33 34 35 34 35 36 37 36 37 36 38 36 38 34 43 34 43 32 43 32 43 44 44 45 46 47 178.409 -1.0782 -124.004 60.7237 159.8804 -18.6034 -20.602 160.9142 -34.3781 150.8193 146.1375 -28.6651 124.6889 -60.4879 -50.6078 124.2154 -139.3701 40.9566 37.5622 -142.1111 -154.964 22.8537 28.2914 -153.8909 -174.3068 0.4232 2.3338 177.0639 -179.2 2.1659 0.477 -178.1571 178.8783 0.1067 -0.8043 -179.576 0.0489 -179.4502 178.6874 -0.8118 0.6064 -179.2545 179.3802 -0.4807 -0.2584 -179.9879 179.2383 -0.4911 -0.0672 179.6623 179.793 -0.4775 -36.3792 144.2768 149.0355 -30.3086 4.4462 -173.3213 178.9775 1.21 -178.604 0.5374 0.7589 179.9003 178.7782 -2.5708 -0.573 178.078 -0.4454 179.5418 -179.5895 0.3977 0.0734 179.5118 -178.5842 0.8542 -0.0671 -179.6876 179.9458 0.3253 0.2521 179.8726 -179.1834 0.4371 -178.4089 0.1717 0.1001 178.6808 178.6915 -1.8254 0.1509 179.634 -0.2518 179.4469 -178.8608 0.8378 -0.2473 179.4158 -179.7245 -0.0614 0.1536 -179.8031 -179.5391 0.5043 0.0924 -179.9475 -179.5791 0.3809 -0.1043 179.9379 61.2277 179.9602 -61.3109 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00250 0.00498 0.00526 0.00580 0.00889 0.01145 0.01390 0.01443 0.01461 0.01667 0.01690 0.01717 0.01806 0.01823 0.01886 0.01910 0.01915 0.01979 0.02085 0.02195 0.02238 0.02303 0.02336 0.02384 0.02449 0.02464 0.02485 0.02631 0.02647 0.02683 0.02795 0.02819 0.02924 0.02966 0.02988 0.02990 0.03013 0.03056 0.03083 0.03450 0.03584 0.06624 0.08428 0.08553 0.10458 0.10771 0.10796 0.10817 0.11173 0.11349 0.11489 0.11619 0.11818 0.11865 0.12136 0.12150 0.12308 0.12448 0.12625 0.12644 0.13083 0.13200 0.16869 0.17291 0.17591 0.18180 0.18701 0.18855 0.18998 0.19142 0.19230 0.19258 0.19309 0.19636 0.19749 0.19820 0.20171 0.20315 0.20807 0.21854 0.22399 0.22738 0.26039 0.27393 0.29221 0.29405 0.30245 0.30273 0.32803 0.33351 0.33566 0.33830 0.34366 0.34901 0.35341 0.35684 0.36053 0.36238 0.36266 0.36371 0.36394 0.36405 0.36456 0.36472 0.36591 0.36599 0.36665 0.36728 0.36874 0.36946 0.37170 0.37510 0.37726 0.38495 0.40354 0.41985 0.43115 0.43226 0.43552 0.43719 0.44155 0.47305 0.48764 0.48966 0.49029 0.49088 0.49101 0.52547 0.52617 0.52637 0.55084 0.55334 0.57788 0.66114 0.89021 Angle between quadratic step and forces= 67.89 degrees. 1 2 0.00042279 0.00000012 0.00000007 0.00000000 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 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 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 2.44108 2.59401 2.80662 2.75451 2.29152 2.82859 2.81937 2.75544 2.57616 2.65066 2.65206 2.63323 2.06444 2.63294 2.06554 2.63627 2.06434 2.63630 2.06431 2.06443 2.80077 2.56033 2.65265 2.65131 2.63154 2.06541 2.63272 2.06443 2.63687 2.06426 2.63630 2.06442 2.06439 2.64428 2.65852 2.63391 2.06375 2.61307 2.06303 2.64765 2.05968 2.65813 2.06317 2.53398 2.06695 2.06361 2.66509 2.08380 2.07274 2.08373 2.20651 2.05403 2.16505 2.06407 2.14035 2.00755 2.13221 2.02231 2.08237 2.17714 2.12091 2.09128 2.07099 2.10517 2.09171 2.08606 2.10610 2.09001 2.08688 2.09824 2.08831 2.09660 2.09710 2.08886 2.09722 2.08870 2.09741 2.09706 2.05605 2.07442 2.14894 2.09064 2.12132 2.07117 2.10580 2.09134 2.08595 2.10474 2.09344 2.08476 2.09770 2.08839 2.09710 2.09868 2.08768 2.09679 2.08822 2.09748 2.09747 2.12821 2.09250 2.06218 2.12006 2.09948 2.06339 2.11272 2.07509 2.09534 2.08863 2.08035 2.11420 2.09951 2.11374 2.06992 2.08325 2.17050 2.02944 2.22235 2.00715 2.05310 2.18565 2.03367 2.06045 2.08306 1.94773 1.85820 1.94748 1.90108 1.90673 1.90113 3.11382 -0.01882 -2.16428 1.05983 2.79044 -0.32469 -0.35957 2.80848 -0.60001 2.63229 2.55058 -0.50030 2.17623 -1.05571 -0.88327 2.16797 -2.43247 0.71483 0.65558 -2.48031 -2.70463 0.39887 0.49378 -2.68590 -3.04223 0.00739 0.04073 3.09035 -3.12763 0.03780 0.00833 -3.10943 3.12202 0.00186 -0.01404 -3.13419 0.00085 -3.13200 3.11868 -0.01417 0.01058 -3.12858 3.13078 -0.00839 -0.00451 -3.14138 3.12830 -0.00857 -0.00117 3.13570 3.13798 -0.00833 -0.63494 2.51810 2.60116 -0.52898 0.07760 -3.02503 3.12375 0.02112 -3.11723 0.00938 0.01324 3.13985 3.12027 -0.04487 -0.01000 3.10805 -0.00777 3.13359 -3.13443 0.00694 0.00128 3.13307 -3.11688 0.01491 -0.00117 -3.13614 3.14065 0.00568 0.00440 3.13937 -3.12734 0.00763 -3.11382 0.00300 0.00175 3.11857 3.11875 -0.03186 0.00263 3.13520 -0.00439 3.13194 -3.12171 0.01462 -0.00432 3.13140 -3.13678 -0.00107 0.00268 -3.13816 -3.13355 0.00880 0.00161 -3.14068 -3.13425 0.00665 -0.00182 3.14051 1.06862 3.14090 -1.07008 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 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -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 -0.00000 0.00000 0.00000 -0.00001 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1.340925 2.727015 2.534637 8.439595 9.263403 6.496492 6.264695 0.000000 7.340458 6.513403 8.702593 9.490955 8.339794 9.074004 8.589730 10.466207 9.593085 7.547455 11.302840 10.990090 10.911762 9.450775 12.373703 11.730579 9.326999 10.442453 10.499989 11.612738 11.683464 9.725114 12.693733 11.786153 12.729778 11.884687 13.614862 13.672325 5.050960 4.216229 4.792722 2.823895 4.860690 3.640258 5.753662 2.375063 2.542821 3.944116 9.153962 9.893469 7.150344 6.775279 1.410306 0.000000 7.477950 6.529730 8.813164 9.588258 8.199830 8.798505 8.207700 10.178547 9.118965 7.165195 10.924832 10.768855 10.449452 8.906214 11.997127 11.216356 9.443111 10.657598 10.841532 11.788354 12.085480 10.111800 12.942481 11.869280 13.082639 12.366566 13.833384 14.064686 5.118051 4.154062 5.040588 2.822714 4.665951 4.026064 6.040087 2.716908 2.344850 4.456270 9.160048 9.902944 6.989119 6.458545 2.085597 1.102702 0.000000 8.266740 7.508526 9.637324 10.379933 9.409801 10.165847 9.683059 11.556128 10.673214 8.638921 12.396124 12.067549 11.996920 10.505838 13.466203 12.804828 10.310399 11.388252 11.367042 12.586874 12.516370 10.547630 13.634520 12.800867 13.605587 12.651143 14.574684 14.523725 6.030636 5.281642 5.615598 3.895984 5.955077 4.349004 6.497264 3.253994 3.631622 4.408895 10.194430 10.944196 8.207217 7.841996 2.017177 1.096846 1.789837 0.000000 7.376123 6.522731 8.712810 9.602538 8.173736 8.865038 8.333953 10.267597 9.316409 7.269427 11.079149 10.822194 10.653577 9.144606 12.159423 11.459934 9.172165 10.232350 10.311650 11.342659 11.452635 9.596484 12.390243 11.506756 12.444029 11.672547 13.278861 13.365386 5.119699 4.157631 5.040011 2.824998 4.662656 4.025560 6.040581 2.717239 2.342861 4.457686 8.930868 9.577465 7.091458 6.767940 2.085396 1.102661 1.798185 1.789842 0.000000 0.1946847 0.1081254 0.0743995 1 -1168.07719076 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111111111111 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 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 3.75D-14 1.00D-09 XBig12= 1.58D+02 4.52D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 3.75D-14 1.00D-09 XBig12= 1.48D+01 5.22D-01. 141 vectors produced by pass 2 Test12= 3.75D-14 1.00D-09 XBig12= 4.12D-01 8.46D-02. 141 vectors produced by pass 3 Test12= 3.75D-14 1.00D-09 XBig12= 5.83D-03 8.72D-03. 141 vectors produced by pass 4 Test12= 3.75D-14 1.00D-09 XBig12= 5.15D-05 5.35D-04. 141 vectors produced by pass 5 Test12= 3.75D-14 1.00D-09 XBig12= 3.67D-07 3.91D-05. 131 vectors produced by pass 6 Test12= 3.75D-14 1.00D-09 XBig12= 2.19D-09 2.93D-06. 56 vectors produced by pass 7 Test12= 3.75D-14 1.00D-09 XBig12= 1.10D-11 2.00D-07. 3 vectors produced by pass 8 Test12= 3.75D-14 1.00D-09 XBig12= 5.62D-14 1.31D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 1036 with 144 vectors. Isotropic polarizability for W= 0.000000 401.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT16486.900S 2025-11-23T19:31:16.000 -10.37107 -10.34534 -10.34091 -10.33116 -10.32263 -10.31989 -10.31987 -10.31633 -10.31462 -10.30952 -10.30930 -10.30907 -10.30892 -10.30736 -10.30698 -10.30680 -10.30652 -10.30633 -10.30497 -10.30458 -10.30419 -10.30374 -10.30111 -1.17067 -1.14071 -1.03622 -0.96939 -0.96233 -0.95660 -0.92623 -0.89743 -0.86874 -0.84813 -0.84471 -0.84222 -0.83777 -0.83078 -0.79673 -0.76241 -0.75603 -0.71493 -0.70219 -0.70000 -0.69232 -0.68591 -0.67123 -0.64765 -0.63342 -0.62916 -0.61677 -0.60351 -0.58476 -0.57368 -0.56077 -0.55925 -0.55090 -0.54910 -0.54238 -0.53882 -0.53251 -0.53039 -0.52309 -0.51367 -0.50899 -0.50735 -0.50561 -0.50020 -0.49022 -0.48478 -0.47402 -0.47013 -0.46750 -0.45824 -0.44530 -0.44282 -0.43555 -0.43129 -0.42740 -0.42532 -0.41701 -0.40948 -0.39128 -0.37721 -0.36257 -0.34249 -0.33927 -0.33901 -0.33556 -0.32925 -0.30430 -0.29810 -0.01841 0.00731 0.04187 0.05338 0.05433 0.05659 0.06627 0.08602 0.13532 0.14210 0.14881 0.15961 0.16440 0.16993 0.17585 0.17980 0.19724 0.20129 0.20570 0.21113 0.21913 0.21962 0.22235 0.22846 0.22980 0.23431 0.23949 0.24227 0.24686 0.24729 0.24853 0.27820 0.28954 0.30297 0.31087 0.31656 0.32373 0.33043 0.34254 0.34507 0.35582 0.35777 0.36349 0.36580 0.37119 0.37376 0.38013 0.38325 0.38852 0.39610 0.39915 0.40134 0.41516 0.41720 0.42286 0.44290 0.44482 0.45746 0.46570 0.47240 0.47964 0.48343 0.48664 0.48946 0.49407 0.49456 0.50313 0.51394 0.51863 0.52969 0.53238 0.53404 0.53647 0.54493 0.54595 0.54966 0.55330 0.55680 0.56239 0.56499 0.56781 0.57455 0.57931 0.58145 0.58741 0.59123 0.59771 0.61027 0.61546 0.62046 0.62479 0.63448 0.63932 0.64495 0.65210 0.66489 0.66852 0.67529 0.67978 0.68348 0.69000 0.69731 0.70625 0.70905 0.71224 0.71904 0.72066 0.72741 0.73059 0.73590 0.73736 0.74089 0.74424 0.74544 0.74582 0.75180 0.75571 0.75753 0.76021 0.76594 0.76733 0.77465 0.77635 0.77803 0.78430 0.79461 0.79657 0.79991 0.80701 0.81302 0.81802 0.82112 0.82802 0.83242 0.83633 0.84041 0.84573 0.84837 0.85210 0.86171 0.87111 0.87564 0.88181 0.88320 0.88760 0.89007 0.90431 0.90592 0.92064 0.93366 0.93761 0.94349 0.96856 0.97162 0.98852 0.99285 1.00516 1.01600 1.02782 1.04282 1.05512 1.06811 1.07826 1.08454 1.10556 1.11057 1.12716 1.14492 1.15755 1.15904 1.16409 1.17975 1.18620 1.21019 1.22312 1.23499 1.24461 1.25607 1.28002 1.28601 1.28653 1.29261 1.29542 1.31421 1.32292 1.32374 1.32961 1.33489 1.33843 1.34808 1.35686 1.36381 1.37048 1.37282 1.37629 1.38140 1.38254 1.39051 1.39537 1.39787 1.40652 1.41780 1.41841 1.45540 1.50765 1.52395 1.54318 1.56175 1.56888 1.58343 1.60346 1.60843 1.62380 1.62666 1.65083 1.65848 1.68637 1.71005 1.72201 1.72448 1.73856 1.75342 1.76045 1.76154 1.76508 1.77329 1.78092 1.78204 1.78795 1.79687 1.80458 1.80663 1.80781 1.81963 1.82323 1.82843 1.83063 1.83483 1.83753 1.84270 1.84337 1.84672 1.84866 1.85775 1.86069 1.86483 1.86825 1.87501 1.88323 1.89100 1.89474 1.90299 1.90590 1.91598 1.92472 1.93335 1.94132 1.94579 1.96151 1.96867 1.97512 1.98164 1.98698 1.99810 2.00315 2.01878 2.02651 2.03429 2.03916 2.04625 2.05314 2.06374 2.06548 2.06671 2.06915 2.07605 2.07761 2.08119 2.09534 2.10792 2.13009 2.15417 2.15493 2.16884 2.18259 2.18737 2.20015 2.20421 2.21185 2.22619 2.23182 2.23516 2.24112 2.24426 2.24765 2.25001 2.25801 2.26997 2.27779 2.28688 2.30164 2.32868 2.33846 2.34837 2.35993 2.36811 2.37317 2.38196 2.38767 2.38857 2.39119 2.40816 2.40949 2.41265 2.42001 2.42572 2.43081 2.43194 2.43624 2.44507 2.46019 2.48980 2.49106 2.50238 2.53121 2.54378 2.56524 2.61227 2.61768 2.62650 2.65152 2.65782 2.67242 2.68253 2.70150 2.70516 2.70784 2.71193 2.71906 2.73143 2.73413 2.73974 2.74597 2.75318 2.76201 2.78804 2.80633 2.81376 2.81666 2.82040 2.82311 2.82692 2.84289 2.84864 2.86188 2.89423 2.89890 2.92319 2.94592 2.95536 2.96130 2.96584 2.96854 2.97133 2.97373 2.98026 3.03022 3.04854 3.05960 3.10430 3.13047 3.14543 3.17543 3.17730 3.19816 3.21524 3.23196 3.24502 3.25374 3.32815 3.35826 3.37504 3.39774 3.44701 3.53828 3.58316 3.61368 3.71919 3.72459 3.73341 3.79840 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 44 45 46 47 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 H C C C C H C H C H H C H C H O C H H H -0.162055 0.041404 0.169848 -0.245808 0.041628 0.017513 -0.058521 -0.053754 -0.036294 0.042493 -0.035696 0.046371 -0.030422 0.047686 0.048886 0.050244 -0.070838 0.046701 -0.056419 -0.060692 -0.035356 0.048847 -0.036727 0.041160 -0.031705 0.048182 0.047062 0.049052 0.028736 -0.044253 -0.038813 -0.138026 0.044755 -0.073371 0.037791 0.241149 0.039404 0.039531 -0.018420 0.059382 -0.074593 0.061130 -0.338170 0.108545 0.060099 0.072166 0.060169 -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 29 30 31 32 34 36 39 41 43 44 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 O C -0.162055 0.041404 0.169848 -0.245808 0.041628 0.017513 -0.016028 -0.007383 0.011392 0.013190 0.019822 -0.070838 0.046701 -0.007572 -0.019532 0.012825 0.010335 0.017348 0.028736 0.000502 -0.001022 -0.098622 -0.033841 0.241149 0.040962 -0.013463 -0.338170 0.300979 0.00000 372.879 83.039 413.479 134.142 -60.306 416.903 287.084 51.893 343.079 80.060 -34.883 326.278 -5.6393 -4.6902 -3.3330 -0.0004 0.0008 0.0008 19.6002 33.9262 38.4353 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.3179 33.8041 38.3921 40.3515 41.8569 51.0174 73.8006 85.5456 108.9375 118.1921 146.1899 170.7574 199.4629 212.2226 232.8893 252.7293 257.7601 264.7571 271.0652 317.3399 334.6203 381.1569 386.9922 420.5673 422.3897 434.2540 454.0754 478.6756 491.9019 504.6567 539.6926 545.5295 583.8849 627.3037 631.9053 636.2098 646.9168 655.2108 667.7915 698.4513 706.8149 721.7465 725.0358 772.8088 776.7641 789.1634 797.4759 810.0781 831.0672 844.3180 868.0539 873.3938 876.3383 877.4643 926.2971 929.3067 937.4554 963.7838 968.3769 998.1239 1004.4026 1016.9525 1017.6199 1018.7441 1020.4539 1023.1712 1027.4778 1044.8649 1047.0791 1057.3720 1063.8045 1072.6495 1083.9122 1108.4599 1113.3938 1114.9300 1121.3613 1167.3411 1168.0672 1182.7176 1191.5425 1194.7814 1199.1285 1213.9042 1254.8062 1268.8688 1292.4499 1313.3932 1326.1173 1332.0672 1333.0876 1345.7832 1365.7498 1365.9744 1382.6806 1403.8367 1423.9847 1467.6593 1472.3408 1481.5194 1483.0327 1486.8757 1492.0248 1540.3821 1542.2268 1574.8551 1621.6454 1652.5782 1663.7848 1666.0224 1692.7893 1693.4336 1695.6219 1707.4573 1723.4276 1823.8004 3035.7455 3129.0842 3186.8148 3192.7204 3202.7674 3203.0058 3206.7166 3207.1606 3213.6730 3214.4565 3217.4901 3220.6601 3220.9918 3221.2905 3223.9362 3229.0135 3229.3443 3233.7436 3245.8139 4.9878 3.8877 3.9669 3.9060 4.8298 5.2618 4.8610 6.6912 4.5473 5.2046 5.7058 4.5975 6.8310 3.8910 1.9456 3.9656 4.1935 2.5682 4.9216 4.4018 4.9735 5.6204 6.0852 2.8230 2.8589 3.0636 5.3287 4.6803 4.8301 3.8879 4.2676 2.7736 5.5584 5.9987 5.9530 6.4187 6.7146 3.8582 6.5622 3.6993 3.0947 1.6421 1.5915 3.8446 3.4761 5.5510 2.4462 2.6915 4.8510 1.2813 3.9715 1.2983 1.9102 1.2820 3.3396 1.9934 1.6232 1.5433 1.5086 1.4289 6.2111 5.0430 1.5553 3.3129 1.4337 1.4064 2.5993 1.3608 1.3535 2.9742 2.0195 2.1527 5.0839 2.0729 1.7589 1.4974 1.1833 1.0794 1.0812 1.2899 1.1782 1.1079 1.1135 1.3675 3.8217 2.1825 1.7496 1.5276 1.8212 1.6687 2.7337 4.4865 3.2609 3.2484 6.0657 2.5693 2.7624 1.5181 1.1273 1.6751 1.2184 2.4058 2.5401 2.5586 2.6292 3.2946 9.3937 7.3959 6.1023 6.3352 6.3664 6.3812 6.7914 7.3923 9.8919 13.0479 1.0344 1.1086 1.1046 1.0915 1.0878 1.0879 1.0901 1.0899 1.0933 1.0933 1.0918 1.0921 1.0973 1.0948 1.0915 1.1014 1.1015 1.0976 1.0952 0.0011 0.0026 0.0034 0.0037 0.0050 0.0081 0.0156 0.0289 0.0318 0.0428 0.0718 0.0790 0.1601 0.1033 0.0622 0.1492 0.1642 0.1061 0.2131 0.2612 0.3281 0.4811 0.5369 0.2942 0.3005 0.3404 0.6473 0.6318 0.6886 0.5834 0.7324 0.4863 1.1165 1.3908 1.4005 1.5307 1.6557 0.9759 1.7242 1.0633 0.9109 0.5040 0.4929 1.3528 1.2357 2.0368 0.9166 1.0406 1.9740 0.5382 1.7632 0.5835 0.8643 0.5816 1.6883 1.0143 0.8405 0.8446 0.8335 0.8387 3.6918 3.0728 0.9489 2.0258 0.8796 0.8674 1.6168 0.8753 0.8743 1.9592 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