Gaussian 16 GINC-A1 ERMJ26 Uncat R Nitrene ES64L-G16RevC.01 20-May-2026 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 31 31 58 58 270 (6D, 7F) 6-31G(d) 87 87 87 87 C1[X(C13H15NO2)] C1[X(C13H15NO2)] C1[X(C13H15NO2)] C1[X(C13H15NO2)] RB3LYP 6-31G(d) FOpt # opt=calcfc freq rb3lyp/6-31g(d) em=gd3 scrf=(smd,solvent=ethylethanoate) 202.1445999999999 0 1 AuxInfo=1/0/N:1;6;7;8;9;12;15;21;22;23;24;26;28;5;2;4;3;10;11;13;14;16;17;18;19;20;25;27;29;30;31/rA:31nC0O0H0O0N0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.2871,.255,-.0001;-3.385,-.6834,-.1155;-2.0376,.6205,-1.0221;-5.5559,.1314,.166;-4.3927,1.528,0;-2.0035,-.2051,-.2987;-1.4311,.2783,1.0312;-1.2177,-1.3745,-.8735;.0467,.6649,.8638;-1.5288,-.5357,1.7615;-2.0154,1.1262,1.4057;.2611,-.9911,-1.0407;-1.3119,-2.2246,-.1851;-1.6554,-1.6809,-1.8299;.8806,-.501,.2873;.4608,.9782,1.8285;.1249,1.5337,.1958;.8268,-1.8488,-1.4208;.3514,-.1996,-1.7973;.812,-1.3333,1.0034;2.3471,-.1388,.137;3.3298,-.8351,.8512;2.7561,.8973,-.716;4.6815,-.5105,.7209;3.0324,-1.6416,1.5181;4.1047,1.2258,-.8501;2.0144,1.4554,-1.2825;5.0739,.5222,-.1313;5.4263,-1.065,1.2857;4.3994,2.0323,-1.5165;6.1249,.7777,-.2351; g16 Output=Unc_R_Nitrene_Solv.log nprocshared=16 mem=32GB # opt=calcfc freq rb3lyp/6-31g(d) em=gd3 scrf=(smd,solvent=ethylethano 1/10=4,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=1,6=6,7=1,11=2,25=1,30=1,70=32201,71=2,72=118,74=-5,116=1,124=31,140=1/1,2,3 4//1 5/5=2,38=5,53=118/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1/1,2,3,16 1/10=4,18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=1,6=6,7=1,11=2,25=1,30=1,70=32205,71=1,72=118,74=-5,116=1,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=118/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Uncat R Nitrene 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 1 1 1 2 3 6 6 7 7 7 8 8 8 9 9 9 12 12 12 15 15 21 21 22 22 23 23 24 24 26 26 28 2 4 5 6 6 7 8 9 10 11 12 13 14 15 16 17 15 18 19 20 21 22 23 24 25 26 27 28 29 28 30 31 1.3069 1.2856 1.2774 1.4734 1.0983 1.5264 1.5216 1.5368 1.098 1.0957 1.5368 1.098 1.0955 1.545 1.0955 1.0987 1.5452 1.0956 1.0987 1.1001 1.5181 1.4002 1.403 1.3963 1.088 1.3946 1.0873 1.3951 1.0869 1.3968 1.0869 1.0866 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 4 1 2 2 2 3 3 7 6 6 6 9 9 10 6 6 6 12 12 13 7 7 7 15 15 16 8 8 8 15 15 18 9 9 9 12 12 20 15 15 22 21 21 24 21 21 26 22 22 28 23 23 28 24 24 26 1 1 1 2 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 15 15 15 15 15 15 21 21 21 22 22 22 23 23 23 24 24 24 26 26 26 28 28 28 4 5 5 6 3 7 8 7 8 8 9 10 11 10 11 11 12 13 14 13 14 14 15 16 17 16 17 17 15 18 19 18 19 19 12 20 21 20 21 21 22 23 23 24 25 25 26 27 27 28 29 29 28 30 30 26 31 31 128.5834 140.5969 90.8174 115.1598 107.2657 110.2451 106.3623 110.3355 110.176 112.2653 110.2048 108.1452 110.0558 110.1534 110.8105 107.3934 110.2598 108.292 109.782 110.1152 111.0588 107.247 111.7016 109.8496 109.4875 109.8955 109.3577 106.4048 111.8049 109.8333 109.4925 109.8479 109.2967 106.4165 110.1006 107.1249 112.2282 107.1255 112.2024 107.7678 120.5875 121.1961 118.2164 121.079 119.3075 119.6135 120.9509 119.8014 119.2477 120.088 119.7543 120.1578 120.1889 119.7309 120.0801 119.4769 120.2921 120.231 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 4 5 2 1 1 1 2 2 2 3 3 3 8 8 8 2 2 2 3 3 3 7 7 7 6 6 6 10 10 10 11 11 11 6 6 6 13 13 13 14 14 14 7 7 7 16 16 16 17 17 17 8 8 8 18 18 18 19 19 19 9 9 12 12 20 20 15 15 23 23 15 15 22 22 21 21 25 25 21 21 27 27 22 22 29 29 23 23 30 30 1 1 1 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 2 2 4 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 28 28 28 28 28 28 28 28 6 6 5 3 7 8 9 10 11 9 10 11 9 10 11 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 17 15 18 19 15 18 19 15 18 19 12 20 21 12 20 21 12 20 21 9 20 21 9 20 21 9 20 21 22 23 22 23 22 23 24 25 24 25 26 27 26 27 28 29 28 29 28 30 28 30 26 31 26 31 24 31 24 31 179.9385 0.656 -179.5445 -43.2739 76.8925 -161.1576 175.2124 54.7516 -62.2828 -66.489 173.0502 56.0158 56.8234 -63.6374 179.3281 -177.3884 -56.8501 59.9415 66.671 -172.7907 -55.9991 -56.7308 63.8075 -179.4009 -55.8543 -178.0676 65.4286 63.3915 -58.8219 -175.3256 -177.9139 59.8728 -56.631 55.7641 177.9756 -65.513 -63.6737 58.5377 175.0491 177.6821 -60.1065 56.4049 55.1306 -61.0288 -179.1195 177.3176 61.1582 -56.9325 -66.2275 177.6131 59.5224 -55.0648 61.0942 179.1706 -177.2679 -61.1089 56.9676 66.3256 -177.5154 -59.439 117.7665 -62.2207 -117.6375 62.3752 0.0574 -179.9298 -179.9908 -0.0113 -0.0032 179.9763 179.9928 0.029 0.0053 -179.9585 -0.0022 179.9851 -179.9817 0.0057 -0.0018 -179.9836 179.9622 -0.0196 0.0057 179.9898 -179.9816 0.0025 -0.0037 -179.9878 179.978 -0.0061 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 270 A 270 A 508 270 1031.6359352383 31 1.00e+00 60 F Berny optimization. local minimum Step number 3 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00166 0.00436 0.00507 0.00528 0.00571 0.01154 0.01581 0.01632 0.01703 0.01739 0.01771 0.02168 0.02389 0.02472 0.02657 0.02782 0.02876 0.03608 0.03850 0.03938 0.03943 0.04003 0.04090 0.04442 0.04895 0.05054 0.05098 0.05678 0.05802 0.06253 0.06686 0.06805 0.07097 0.07442 0.07826 0.07844 0.08792 0.11063 0.11226 0.11778 0.11823 0.12216 0.12483 0.12977 0.13070 0.15082 0.17372 0.18791 0.19092 0.19238 0.19457 0.19943 0.20089 0.21023 0.21449 0.24650 0.24822 0.25253 0.27403 0.28178 0.28490 0.29758 0.30609 0.31388 0.32814 0.32921 0.33100 0.33161 0.33323 0.33548 0.33907 0.33986 0.34107 0.34377 0.35666 0.35986 0.36026 0.36046 0.36238 0.41866 0.42429 0.47305 0.47373 0.50095 0.51223 0.53849 0.74605 -4.18425271e-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 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 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 2.45018 2.43889 2.41621 2.81382 2.07245 2.87997 2.87161 2.90416 2.07424 2.07108 2.90485 2.07475 2.07020 2.91909 2.07063 2.07546 2.92028 2.07075 2.07557 2.07726 2.86963 2.64833 2.65360 2.64054 2.05609 2.63724 2.05460 2.63824 2.05462 2.64153 2.05462 2.05404 2.24556 2.47295 1.56462 2.01559 1.86324 1.91607 1.85410 1.93356 1.92843 1.96405 1.91800 1.89246 1.92327 1.92178 1.92904 1.87858 1.91832 1.89455 1.91831 1.91931 1.93389 1.87867 1.94744 1.91189 1.90897 1.92012 1.91022 1.86327 1.95006 1.91088 1.91005 1.91840 1.90978 1.86260 1.92055 1.87176 1.95810 1.87131 1.95710 1.88043 2.10456 2.11627 2.06235 2.11376 2.08173 2.08769 2.11113 2.08926 2.08280 2.09624 2.09003 2.09691 2.09840 2.08941 2.09538 2.08448 2.09978 2.09893 3.14040 0.01274 -3.13296 -0.74443 1.35242 -2.80272 3.06072 0.95939 -1.09258 -1.16892 3.01293 0.96096 0.99969 -1.10164 3.12957 -3.09410 -0.99431 1.05618 1.17452 -3.00887 -0.95838 -0.99691 1.10288 -3.12981 -0.97867 -3.10920 1.13738 1.10482 -1.02571 -3.06232 -3.10512 1.04754 -0.98907 0.97551 3.10491 -1.14243 -1.10923 1.02017 3.05602 3.09914 -1.05464 0.98120 0.96762 -1.06226 -3.12369 3.09340 1.06352 -0.99791 -1.14770 3.10561 1.04417 -0.96613 1.06403 3.12461 -3.09120 -1.06104 0.99954 1.15196 -3.10106 -1.04048 2.07871 -1.06364 -2.03273 1.10811 0.02242 -3.11992 3.14121 -0.00098 0.00034 3.14134 -3.14136 0.00124 -0.00050 -3.14108 0.00010 3.14101 -3.14089 0.00002 0.00021 -3.14073 3.14080 -0.00014 -0.00040 3.14094 -3.14131 0.00003 0.00025 -3.14109 3.14118 -0.00016 -0.00001 -0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -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 0.00002 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 -0.00000 -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 -0.00000 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 0.00010 -0.00004 -0.00001 -0.00010 0.00001 0.00002 0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00009 0.00010 -0.00002 0.00003 0.00003 0.00000 -0.00003 -0.00002 -0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00002 -0.00002 0.00003 -0.00002 -0.00001 0.00001 0.00002 -0.00003 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00003 0.00001 -0.00000 -0.00001 -0.00002 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 0.00001 -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 -0.00002 -0.00002 -0.00002 -0.00003 -0.00003 0.00001 0.00001 0.00001 0.00005 -0.00004 -0.00005 -0.00001 0.00001 0.00002 -0.00003 -0.00002 -0.00001 -0.00006 0.00004 0.00005 0.00000 0.00002 0.00001 0.00002 0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00003 0.00002 -0.00001 -0.00000 -0.00000 0.00002 0.00003 0.00003 -0.00002 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00002 -0.00004 -0.00004 0.00001 -0.00000 -0.00000 -0.00006 -0.00006 -0.00005 -0.00005 -0.00006 -0.00006 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 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00013 0.00005 0.00000 0.00022 -0.00001 -0.00002 -0.00001 0.00001 -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 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00012 -0.00013 0.00008 -0.00005 -0.00005 -0.00005 0.00005 0.00004 0.00004 -0.00001 0.00001 0.00001 -0.00002 -0.00000 0.00001 -0.00002 0.00001 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0.00009 0.00008 0.00007 0.00012 0.00012 0.00010 0.00005 0.00004 0.00003 0.00004 0.00003 0.00003 0.00003 0.00002 0.00002 0.00003 0.00002 0.00001 0.00004 0.00006 0.00007 0.00005 0.00007 0.00008 0.00004 0.00006 0.00008 0.00006 0.00006 0.00008 0.00006 0.00007 0.00009 0.00005 0.00005 0.00007 -0.00009 -0.00010 -0.00009 -0.00011 -0.00012 -0.00011 -0.00012 -0.00013 -0.00012 -0.00044 -0.00039 -0.00045 -0.00039 -0.00043 -0.00037 0.00006 0.00007 0.00001 0.00001 -0.00006 -0.00009 -0.00001 -0.00004 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00003 0.00002 -0.00001 -0.00000 -0.00002 -0.00001 0.00001 -0.00000 0.00001 0.00000 2.45015 2.43890 2.41621 2.81395 2.07245 2.87997 2.87161 2.90417 2.07424 2.07108 2.90486 2.07475 2.07020 2.91910 2.07063 2.07547 2.92027 2.07075 2.07557 2.07726 2.86962 2.64833 2.65359 2.64054 2.05609 2.63724 2.05459 2.63824 2.05462 2.64152 2.05462 2.05404 2.24556 2.47299 1.56459 2.01565 1.86323 1.91604 1.85405 1.93358 1.92845 1.96408 1.91801 1.89245 1.92326 1.92176 1.92906 1.87858 1.91832 1.89454 1.91831 1.91931 1.93390 1.87867 1.94744 1.91189 1.90898 1.92013 1.91020 1.86326 1.95003 1.91089 1.91004 1.91842 1.90976 1.86261 1.92052 1.87176 1.95810 1.87131 1.95714 1.88042 2.10455 2.11628 2.06235 2.11376 2.08173 2.08769 2.11113 2.08926 2.08280 2.09624 2.09003 2.09691 2.09840 2.08941 2.09538 2.08448 2.09978 2.09893 3.14041 0.01276 -3.13295 -0.74429 1.35257 -2.80258 3.06057 0.95926 -1.09270 -1.16908 3.01279 0.96083 0.99960 -1.10171 3.12951 -3.09402 -0.99423 1.05625 1.17464 -3.00876 -0.95828 -0.99687 1.10292 -3.12978 -0.97863 -3.10917 1.13740 1.10485 -1.02569 -3.06230 -3.10509 1.04756 -0.98905 0.97555 3.10497 -1.14235 -1.10918 1.02024 3.05611 3.09918 -1.05458 0.98128 0.96768 -1.06220 -3.12361 3.09346 1.06359 -0.99782 -1.14765 3.10566 1.04425 -0.96622 1.06393 3.12452 -3.09131 -1.06116 0.99943 1.15185 -3.10119 -1.04060 2.07826 -1.06403 -2.03318 1.10772 0.02199 -3.12029 3.14127 -0.00092 0.00035 3.14135 -3.14142 0.00115 -0.00051 -3.14112 0.00011 3.14102 -3.14089 0.00002 0.00021 -3.14073 3.14082 -0.00012 -0.00042 3.14093 -3.14132 0.00003 0.00026 -3.14109 3.14119 -0.00016 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000003 0.001116 0.000285 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.167730e-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 1 1 1 2 3 6 6 7 7 7 8 8 8 9 9 9 12 12 12 15 15 21 21 22 22 23 23 24 24 26 26 28 2 4 5 6 6 7 8 9 10 11 12 13 14 15 16 17 15 18 19 20 21 22 23 24 25 26 27 28 29 28 30 31 1.2966 1.2906 1.2786 1.489 1.0967 1.524 1.5196 1.5368 1.0976 1.096 1.5372 1.0979 1.0955 1.5447 1.0957 1.0983 1.5453 1.0958 1.0983 1.0992 1.5185 1.4014 1.4042 1.3973 1.088 1.3956 1.0872 1.3961 1.0873 1.3978 1.0873 1.087 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 4 1 2 2 2 3 3 7 6 6 6 9 9 10 6 6 6 12 12 13 7 7 7 15 15 16 8 8 8 15 15 18 9 9 9 12 12 20 15 15 22 21 21 24 21 21 26 22 22 28 23 23 28 24 24 26 1 1 1 2 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 15 15 15 15 15 15 21 21 21 22 22 22 23 23 23 24 24 24 26 26 26 28 28 28 4 5 5 6 3 7 8 7 8 8 9 10 11 10 11 11 12 13 14 13 14 14 15 16 17 16 17 17 15 18 19 18 19 19 12 20 21 20 21 21 22 23 23 24 25 25 26 27 27 28 29 29 28 30 30 26 31 31 128.6612 141.6898 89.6463 115.4849 106.7557 109.7825 106.2324 110.7846 110.491 112.5318 109.8934 108.4299 110.1951 110.1099 110.5259 107.635 109.9117 108.5499 109.9112 109.9683 110.8035 107.64 111.5802 109.5432 109.3758 110.0148 109.4474 106.7573 111.73 109.4852 109.4377 109.9163 109.4221 106.7193 110.0392 107.2439 112.1911 107.2179 112.1335 107.7407 120.5824 121.2535 118.1641 121.1096 119.2743 119.6161 120.9589 119.7057 119.3354 120.106 119.7498 120.1442 120.2297 119.7142 120.0562 119.4317 120.3086 120.2597 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 5 2 1 1 1 2 2 2 3 3 3 8 8 8 2 2 2 3 3 3 7 7 7 6 6 6 10 10 10 11 11 11 6 6 6 13 13 13 14 14 14 7 7 7 16 16 16 17 17 17 8 8 8 18 18 18 19 19 19 9 9 12 12 20 20 15 15 23 23 15 15 22 22 21 21 25 25 21 21 27 27 22 22 29 29 23 23 30 1 1 1 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 2 2 4 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 28 28 28 28 28 28 28 6 6 5 3 7 8 9 10 11 9 10 11 9 10 11 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 17 15 18 19 15 18 19 15 18 19 12 20 21 12 20 21 12 20 21 9 20 21 9 20 21 9 20 21 22 23 22 23 22 23 24 25 24 25 26 27 26 27 28 29 28 29 28 30 28 30 26 31 26 31 24 31 24 179.9316 0.7299 -179.5051 -42.6525 77.488 -160.584 175.3663 54.9689 -62.6004 -66.9742 172.6284 55.0591 57.278 -63.1194 179.3112 -177.279 -56.9698 60.5149 67.2951 -172.3957 -54.911 -57.1189 63.1903 -179.325 -56.0737 -178.1442 65.1669 63.3017 -58.7688 -175.4577 -177.91 60.0194 -56.6695 55.8926 177.8983 -65.4562 -63.5541 58.4517 175.0972 177.5676 -60.4266 56.2188 55.4405 -60.8629 -178.9743 177.2389 60.9355 -57.1759 -65.7584 177.9381 59.8268 -55.3551 60.9647 179.027 -177.1126 -60.7929 57.2694 66.0027 -177.6775 -59.6152 119.1011 -60.942 -116.4668 63.4902 1.2846 -178.7584 179.9779 -0.0564 0.0197 179.9853 -179.9865 0.0713 -0.0285 -179.9708 0.0059 179.9666 -179.9596 0.0011 0.0119 -179.9504 179.9543 -0.0079 -0.0231 179.9624 -179.9836 0.0018 0.0143 -179.9712 179.9764 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 202.1445999999999 AuxInfo=1/0/N:1;6;7;8;9;12;15;21;22;23;24;26;28;5;2;4;3;10;11;13;14;16;17;18;19;20;25;27;29;30;31/rA:31nC0O0H0O0N0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.2871,.255,-.0001;-3.385,-.6834,-.1155;-2.0376,.6205,-1.0221;-5.5559,.1314,.166;-4.3927,1.528,0;-2.0035,-.2051,-.2987;-1.4311,.2783,1.0312;-1.2177,-1.3745,-.8735;.0467,.6649,.8638;-1.5288,-.5357,1.7616;-2.0154,1.1262,1.4057;.2611,-.9911,-1.0406;-1.3119,-2.2246,-.1851;-1.6554,-1.6809,-1.8299;.8806,-.501,.2873;.4608,.9782,1.8285;.1249,1.5337,.1958;.8268,-1.8488,-1.4208;.3514,-.1996,-1.7973;.812,-1.3333,1.0034;2.3471,-.1388,.137;3.3298,-.8351,.8512;2.756,.8973,-.7161;4.6815,-.5105,.7209;3.0324,-1.6416,1.5181;4.1047,1.2258,-.8501;2.0144,1.4554,-1.2825;5.0739,.5222,-.1312;5.4263,-1.065,1.2857;4.3994,2.0323,-1.5165;6.1249,.7777,-.2351; 0.000000 1.306858 0.000000 2.497711 2.082715 0.000000 1.285570 2.335833 3.745599 0.000000 1.277353 2.432956 2.723047 1.825150 0.000000 2.348626 1.473401 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NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 5.9867, EpsInf= 1.8832) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=686855072. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 90 vectors produced by pass 0 Test12= 1.28D-14 1.04D-09 XBig12= 2.96D-01 2.37D-01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.28D-14 1.04D-09 XBig12= 4.35D-01 3.49D-01. 90 vectors produced by pass 2 Test12= 1.28D-14 1.04D-09 XBig12= 1.18D-02 3.34D-02. 90 vectors produced by pass 3 Test12= 1.28D-14 1.04D-09 XBig12= 5.89D-05 1.11D-03. 90 vectors produced by pass 4 Test12= 1.28D-14 1.04D-09 XBig12= 1.02D-07 4.21D-05. 69 vectors produced by pass 5 Test12= 1.28D-14 1.04D-09 XBig12= 1.08D-10 1.23D-06. 8 vectors produced by pass 6 Test12= 1.28D-14 1.04D-09 XBig12= 9.08D-14 2.98D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 527 with 96 vectors. End of Minotr F.D. properties file 721 does not exist. 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 6 8 1 8 7 6 6 6 6 1 1 6 1 1 6 1 1 1 1 1 6 6 6 6 1 6 1 6 1 1 1 0.008311050 -0.007093931 -0.000875318 -0.010099236 0.004178204 0.001552865 -0.000298336 -0.000534216 0.000232466 -0.001528169 0.000683679 0.000119291 -0.001701208 0.001167604 0.000109473 0.006767120 0.002306455 -0.001621240 -0.000600305 -0.001244867 0.000349599 -0.000672684 -0.000596109 0.000364825 0.000283015 0.000809270 -0.000775479 0.000316131 0.000067029 0.000118857 0.000391459 0.000579111 0.000100623 0.000170385 0.001002852 -0.000500659 0.000486865 -0.000079281 0.000234133 0.000359712 0.000325343 -0.000413135 -0.000921430 -0.001032750 0.000735669 -0.000428227 -0.000285150 0.000499237 -0.000314893 -0.000237308 -0.000250958 -0.000391607 -0.000551974 0.000174483 -0.000512867 -0.000062636 0.000121450 0.000174180 0.000327862 -0.000246710 -0.001286312 -0.000083715 0.000009894 -0.000020200 -0.000677250 0.000575671 -0.000401989 0.000752965 -0.000639014 0.000436826 -0.000285977 0.000310237 -0.000060195 -0.000031184 -0.000001970 0.000180696 0.000383496 -0.000305392 -0.000116271 -0.000105000 0.000147752 0.000920109 0.000207476 -0.000088750 0.000201274 -0.000119514 0.000117181 0.000082918 0.000179134 -0.000135205 0.000272189 0.000050382 -0.000019873 0.010099236 0.001854203 8 -709.556433482 PT2871.500S 2026-05-20T00:15:47.000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 4 5 6 7 8 9 12 15 21 22 23 24 26 28 C O O N C C C C C C C C C C C C 0.824054 -0.459867 -0.427548 -0.342042 0.276512 0.035172 0.035678 0.029046 0.025485 -0.034073 0.172074 -0.070770 -0.055553 -0.000270 -0.003888 -0.004011 -0.00000 -19.22594 -19.20297 -14.39243 -10.35373 -10.26057 -10.19111 -10.19011 -10.18828 -10.18818 -10.18559 -10.18520 -10.18392 -10.18390 -10.18384 -10.18333 -10.18314 -1.14394 -1.07647 -0.85712 -0.84439 -0.83691 -0.77737 -0.74907 -0.73840 -0.72226 -0.64817 -0.62094 -0.60225 -0.58782 -0.57198 -0.55648 -0.50941 -0.50069 -0.49343 -0.47890 -0.45804 -0.45280 -0.44271 -0.43685 -0.42243 -0.41199 -0.41089 -0.39973 -0.38568 -0.37843 -0.36740 -0.36130 -0.35766 -0.35076 -0.34782 -0.34052 -0.33432 -0.32146 -0.30877 -0.30538 -0.25659 -0.24717 -0.23845 -0.10536 0.00092 0.00349 0.03587 0.07348 0.09647 0.10191 0.11608 0.13317 0.14313 0.14973 0.15442 0.16465 0.16693 0.17726 0.17886 0.18178 0.18616 0.19246 0.20136 0.20836 0.21360 0.23415 0.25177 0.25458 0.25670 0.26406 0.27895 0.29089 0.31235 0.31651 0.34192 0.35071 0.36129 0.42891 0.47072 0.49220 0.50664 0.51916 0.52656 0.53120 0.54113 0.54192 0.55259 0.55787 0.56658 0.57215 0.58547 0.58997 0.59845 0.60134 0.61000 0.61338 0.61576 0.62541 0.63225 0.65473 0.66457 0.66542 0.67548 0.69985 0.71045 0.72626 0.73860 0.74611 0.75801 0.77244 0.78239 0.79648 0.81429 0.83648 0.84023 0.84478 0.85387 0.86169 0.86219 0.86530 0.87082 0.89574 0.90209 0.90689 0.92165 0.93424 0.94187 0.94267 0.94992 0.96079 0.97928 0.98012 0.99003 1.00912 1.03099 1.03341 1.05299 1.08480 1.09917 1.11692 1.12404 1.15800 1.17341 1.19060 1.21831 1.22099 1.26430 1.28568 1.31392 1.32312 1.34986 1.37707 1.38589 1.39364 1.42016 1.43673 1.44405 1.47319 1.48611 1.49084 1.49941 1.51950 1.53247 1.56198 1.59531 1.64167 1.66125 1.66744 1.67483 1.72975 1.73903 1.74810 1.76081 1.79978 1.81270 1.83195 1.84820 1.87608 1.88090 1.88962 1.90445 1.92623 1.92925 1.93644 1.94833 1.97688 1.97865 1.98601 1.99005 2.01647 2.03369 2.04386 2.05655 2.06953 2.07869 2.08298 2.12634 2.13264 2.14981 2.15321 2.18120 2.18612 2.21702 2.27924 2.29150 2.30982 2.31044 2.31687 2.35169 2.38492 2.40182 2.42094 2.45676 2.46491 2.48836 2.51524 2.53739 2.58470 2.58829 2.61747 2.64716 2.64949 2.65897 2.69451 2.70959 2.71781 2.73076 2.74284 2.75392 2.75699 2.76819 2.81447 2.82869 2.90327 2.96560 3.07783 3.10196 3.16370 3.41257 3.68658 3.91721 4.09388 4.12000 4.13836 4.17961 4.23055 4.26198 4.31413 4.33618 4.40501 4.44834 4.56677 4.61222 4.62980 4.72160 1-A. 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 C O H O N C C C C H H C H H C H H H H H C C C C H C H C H H H 0.822152 -0.458134 0.182608 -0.429886 -0.349276 0.095926 -0.288549 -0.286253 -0.279451 0.161796 0.165065 -0.280686 0.160928 0.163809 -0.174477 0.157226 0.151863 0.156545 0.150466 0.141045 0.171599 -0.216075 -0.203634 -0.150194 0.145319 -0.153916 0.148199 -0.153247 0.149888 0.149910 0.149435 -0.00000 0.000 0.000 0.000 0.000 0.000 0.000 260.312 -18.699 216.735 1.104 44.278 164.214 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.5541 -1.6698 0.4929 5.8206 -127.8706 -94.5352 -91.0137 -7.7378 2.1897 3.4604 -23.3974 9.9380 13.4594 -7.7378 2.1897 3.4604 -225.1134 -12.4735 0.1532 -10.0445 -36.0415 3.9356 17.1992 -2.4239 2.1554 -13.7051 -7041.5857 -547.7005 -396.2934 -229.7692 57.5352 -46.6100 10.9198 3.0285 3.6092 -1185.4602 -1094.7809 -145.2828 60.6323 -7.9948 -5.5028 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -709.5564335 6.856E-9 4.655E-6 -17.3981023,7.3385435,10.0595588,5.7670855,1.5586272,-2.5432293 C01 [X(C13H15N1O2)] 2.1853094 -0.6585923 -0.1863806 0.000001855 -0.000007631 0.000007380 -0.000024958 0.000001198 0.000008093 -0.000001394 0.000000718 0.000003167 0.000002513 -0.000001270 0.000008424 -0.000002794 -0.000007494 0.000008091 0.000019501 0.000005324 0.000001647 0.000001365 0.000001479 0.000004465 -0.000000768 -0.000000415 0.000000452 0.000000612 -0.000002624 0.000004175 0.000002558 -0.000001739 0.000002964 0.000001685 -0.000003192 0.000004835 -0.000001026 -0.000002730 -0.000000342 -0.000000443 -0.000000618 0.000001296 -0.000002622 -0.000000041 0.000002622 0.000002963 0.000002042 -0.000002028 0.000002946 -0.000000839 -0.000000043 -0.000000628 0.000000832 0.000001402 -0.000000805 0.000002164 -0.000002229 -0.000001052 0.000003237 0.000000607 0.000002196 -0.000001177 -0.000000619 0.000002783 0.000000908 -0.000004137 0.000001718 0.000001932 -0.000005574 -0.000001407 0.000000227 -0.000001138 0.000000078 0.000001101 -0.000006945 0.000002927 -0.000000215 -0.000004848 -0.000001457 0.000001051 -0.000003668 -0.000001542 -0.000000204 -0.000001850 -0.000002154 0.000002221 -0.000006069 0.000001814 0.000001230 -0.000008389 -0.000003272 0.000002276 -0.000004103 -0.000001192 0.000002249 -0.000007640 202.1445999999999 AuxInfo=1/0/N:1;6;7;8;9;12;15;21;22;23;24;26;28;5;2;4;3;10;11;13;14;16;17;18;19;20;25;27;29;30;31/rA:31nC0O0H0O0N0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.2914,.2459,-.0059;-3.3913,-.6821,-.1046;-2.0399,.6157,-1.0271;-5.5647,.1195,.1628;-4.4282,1.5171,-.0248;-1.995,-.2023,-.298;-1.4291,.2871,1.0297;-1.2166,-1.3779,-.8648;.048,.6745,.8576;-1.524,-.5211,1.7663;-2.0101,1.1408,1.3969;.262,-.9935,-1.035;-1.3066,-2.2237,-.1706;-1.6511,-1.6863,-1.822;.8804,-.4971,.2913;.458,.994,1.8222;.1222,1.5364,.181;.8235,-1.8572,-1.4085;.3498,-.2065,-1.7961;.8115,-1.3241,1.0121;2.3478,-.1371,.139;3.3325,-.8473,.839;2.7576,.9097,-.7024;4.6859,-.5258,.7067;3.0351,-1.6618,1.4962;4.1079,1.2351,-.838;2.0146,1.4776,-1.257;5.0789,.518,-.1331;5.4314,-1.091,1.2607;4.4026,2.0502,-1.4945;6.1307,.7713,-.238; Gaussian 16 GINC-A1 ERMJ26 Uncat R Nitrene ES64L-G16RevC.01 87 C1[X(C13H15NO2)] RB3LYP 6-31G(d) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) 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 0 202.1445999999999 AuxInfo=1/0/N:1;6;7;8;9;12;15;21;22;23;24;26;28;5;2;4;3;10;11;13;14;16;17;18;19;20;25;27;29;30;31/rA:31nC0O0H0O0N0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.2914,.2459,-.0059;-3.3913,-.6821,-.1046;-2.0399,.6157,-1.0271;-5.5647,.1195,.1628;-4.4282,1.5171,-.0248;-1.995,-.2023,-.298;-1.4291,.2871,1.0297;-1.2166,-1.3779,-.8648;.048,.6745,.8576;-1.524,-.5211,1.7664;-2.0101,1.1408,1.3969;.262,-.9935,-1.035;-1.3066,-2.2237,-.1706;-1.6511,-1.6863,-1.822;.8804,-.4971,.2913;.458,.994,1.8222;.1222,1.5364,.181;.8235,-1.8572,-1.4085;.3498,-.2065,-1.7961;.8115,-1.3241,1.0121;2.3478,-.1371,.139;3.3325,-.8473,.839;2.7576,.9097,-.7024;4.6859,-.5258,.7067;3.0351,-1.6618,1.4962;4.1079,1.2351,-.838;2.0146,1.4776,-1.257;5.0789,.518,-.1331;5.4314,-1.091,1.2607;4.4026,2.0502,-1.4945;6.1307,.7713,-.238; Uncat R Nitrene 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 1 1 1 2 3 6 6 7 7 7 8 8 8 9 9 9 12 12 12 15 15 21 21 22 22 23 23 24 24 26 26 28 2 4 5 6 6 7 8 9 10 11 12 13 14 15 16 17 15 18 19 20 21 22 23 24 25 26 27 28 29 28 30 31 1.2966 1.2906 1.2786 1.489 1.0967 1.524 1.5196 1.5368 1.0976 1.096 1.5372 1.0979 1.0955 1.5447 1.0957 1.0983 1.5453 1.0958 1.0983 1.0992 1.5185 1.4014 1.4042 1.3973 1.088 1.3956 1.0872 1.3961 1.0873 1.3978 1.0873 1.087 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 4 1 2 2 2 3 3 7 6 6 6 9 9 10 6 6 6 12 12 13 7 7 7 15 15 16 8 8 8 15 15 18 9 9 9 12 12 20 15 15 22 21 21 24 21 21 26 22 22 28 23 23 28 24 24 26 1 1 1 2 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 15 15 15 15 15 15 21 21 21 22 22 22 23 23 23 24 24 24 26 26 26 28 28 28 4 5 5 6 3 7 8 7 8 8 9 10 11 10 11 11 12 13 14 13 14 14 15 16 17 16 17 17 15 18 19 18 19 19 12 20 21 20 21 21 22 23 23 24 25 25 26 27 27 28 29 29 28 30 30 26 31 31 128.6612 141.6898 89.6463 115.4849 106.7557 109.7825 106.2324 110.7846 110.491 112.5318 109.8934 108.4299 110.1951 110.1099 110.5259 107.635 109.9117 108.5499 109.9112 109.9683 110.8035 107.64 111.5802 109.5432 109.3758 110.0148 109.4474 106.7573 111.73 109.4852 109.4377 109.9163 109.4221 106.7193 110.0392 107.2439 112.1911 107.2179 112.1335 107.7407 120.5824 121.2535 118.1641 121.1096 119.2743 119.6161 120.9589 119.7057 119.3354 120.106 119.7498 120.1442 120.2297 119.7142 120.0562 119.4317 120.3086 120.2597 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 4 5 2 1 1 1 2 2 2 3 3 3 8 8 8 2 2 2 3 3 3 7 7 7 6 6 6 10 10 10 11 11 11 6 6 6 13 13 13 14 14 14 7 7 7 16 16 16 17 17 17 8 8 8 18 18 18 19 19 19 9 9 12 12 20 20 15 15 23 23 15 15 22 22 21 21 25 25 21 21 27 27 22 22 29 29 23 23 30 30 1 1 1 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 2 2 4 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 28 28 28 28 28 28 28 28 6 6 5 3 7 8 9 10 11 9 10 11 9 10 11 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 17 15 18 19 15 18 19 15 18 19 12 20 21 12 20 21 12 20 21 9 20 21 9 20 21 9 20 21 22 23 22 23 22 23 24 25 24 25 26 27 26 27 28 29 28 29 28 30 28 30 26 31 26 31 24 31 24 31 179.9316 0.7299 -179.5051 -42.6525 77.488 -160.584 175.3663 54.9689 -62.6004 -66.9742 172.6284 55.0591 57.278 -63.1194 179.3112 -177.279 -56.9698 60.5149 67.2951 -172.3957 -54.911 -57.1189 63.1903 -179.325 -56.0737 -178.1442 65.1669 63.3017 -58.7688 -175.4577 -177.91 60.0194 -56.6695 55.8926 177.8983 -65.4562 -63.5541 58.4517 175.0972 177.5676 -60.4266 56.2188 55.4405 -60.8629 -178.9743 177.2389 60.9355 -57.1759 -65.7584 177.9381 59.8268 -55.3551 60.9647 179.027 -177.1126 -60.7929 57.2694 66.0027 -177.6775 -59.6152 119.1011 -60.942 -116.4668 63.4902 1.2846 -178.7584 179.9779 -0.0564 0.0197 179.9853 -179.9865 0.0713 -0.0285 -179.9708 0.0059 179.9666 -179.9596 0.0011 0.0119 -179.9504 179.9543 -0.0079 -0.0231 179.9624 -179.9836 0.0018 0.0143 -179.9712 179.9764 -0.009 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00267 0.00466 0.00512 0.00532 0.00588 0.01189 0.01599 0.01643 0.01715 0.01743 0.01769 0.02188 0.02403 0.02472 0.02653 0.02778 0.02872 0.03633 0.03875 0.03916 0.03943 0.03985 0.04095 0.04467 0.04916 0.05063 0.05114 0.05585 0.05749 0.06270 0.06650 0.06814 0.07080 0.07427 0.07795 0.07852 0.08731 0.11046 0.11215 0.11776 0.11890 0.12222 0.12474 0.13073 0.13081 0.15067 0.16894 0.18165 0.19074 0.19216 0.19432 0.19916 0.20097 0.20569 0.21468 0.24702 0.24846 0.25275 0.27228 0.28231 0.28491 0.29551 0.30666 0.31481 0.32943 0.32995 0.33177 0.33213 0.33385 0.33775 0.33893 0.33972 0.34106 0.34430 0.35648 0.35941 0.35960 0.36072 0.36188 0.41679 0.42241 0.47034 0.47101 0.49269 0.50917 0.54921 0.73556 Angle between quadratic step and forces= 73.86 degrees. 1 2 0.00018597 0.00000002 0.00000001 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 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 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 2.45018 2.43889 2.41621 2.81382 2.07245 2.87997 2.87161 2.90416 2.07424 2.07108 2.90485 2.07475 2.07020 2.91909 2.07063 2.07546 2.92028 2.07075 2.07557 2.07726 2.86963 2.64833 2.65360 2.64054 2.05609 2.63724 2.05460 2.63824 2.05462 2.64153 2.05462 2.05404 2.24556 2.47295 1.56462 2.01559 1.86324 1.91607 1.85410 1.93356 1.92843 1.96405 1.91800 1.89246 1.92327 1.92178 1.92904 1.87858 1.91832 1.89455 1.91831 1.91931 1.93389 1.87867 1.94744 1.91189 1.90897 1.92012 1.91022 1.86327 1.95006 1.91088 1.91005 1.91840 1.90978 1.86260 1.92055 1.87176 1.95810 1.87131 1.95710 1.88043 2.10456 2.11627 2.06235 2.11376 2.08173 2.08769 2.11113 2.08926 2.08280 2.09624 2.09003 2.09691 2.09840 2.08941 2.09538 2.08448 2.09978 2.09893 3.14040 0.01274 -3.13296 -0.74443 1.35242 -2.80272 3.06072 0.95939 -1.09258 -1.16892 3.01293 0.96096 0.99969 -1.10164 3.12957 -3.09410 -0.99431 1.05618 1.17452 -3.00887 -0.95838 -0.99691 1.10288 -3.12981 -0.97867 -3.10920 1.13738 1.10482 -1.02571 -3.06232 -3.10512 1.04754 -0.98907 0.97551 3.10491 -1.14243 -1.10923 1.02017 3.05602 3.09914 -1.05464 0.98120 0.96762 -1.06226 -3.12369 3.09340 1.06352 -0.99791 -1.14770 3.10561 1.04417 -0.96613 1.06403 3.12461 -3.09120 -1.06104 0.99954 1.15196 -3.10106 -1.04048 2.07871 -1.06364 -2.03273 1.10811 0.02242 -3.11992 3.14121 -0.00098 0.00034 3.14134 -3.14136 0.00124 -0.00050 -3.14108 0.00010 3.14101 -3.14089 0.00002 0.00021 -3.14073 3.14080 -0.00014 -0.00040 3.14094 -3.14131 0.00003 0.00025 -3.14109 3.14118 -0.00016 -0.00001 -0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -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 0.00002 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 -0.00000 -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 -0.00000 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 0.00000 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 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 -0.00001 0.00011 -0.00000 0.00000 0.00000 0.00001 -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 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00003 -0.00003 0.00006 -0.00001 -0.00002 -0.00005 0.00002 0.00002 0.00003 0.00001 -0.00001 -0.00000 -0.00001 0.00002 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00002 -0.00000 0.00001 0.00000 0.00002 -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 0.00010 0.00011 0.00010 -0.00013 -0.00012 -0.00011 -0.00014 -0.00013 -0.00012 -0.00007 -0.00006 -0.00005 0.00009 0.00008 0.00007 0.00012 0.00011 0.00009 0.00005 0.00005 0.00003 0.00003 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00003 0.00004 0.00003 0.00004 0.00005 0.00002 0.00004 0.00005 0.00004 0.00005 0.00006 0.00005 0.00006 0.00006 0.00004 0.00004 0.00005 -0.00006 -0.00007 -0.00007 -0.00007 -0.00008 -0.00008 -0.00007 -0.00008 -0.00008 -0.00022 -0.00020 -0.00022 -0.00020 -0.00021 -0.00019 0.00002 0.00003 0.00000 0.00001 -0.00003 -0.00004 -0.00001 -0.00002 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00002 0.00002 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00003 0.00001 -0.00001 0.00011 -0.00000 0.00000 0.00000 0.00001 -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 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00003 -0.00003 0.00006 -0.00001 -0.00002 -0.00005 0.00002 0.00002 0.00003 0.00001 -0.00001 -0.00000 -0.00001 0.00002 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00002 -0.00000 0.00001 0.00000 0.00002 -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 0.00010 0.00011 0.00010 -0.00013 -0.00012 -0.00011 -0.00014 -0.00013 -0.00012 -0.00007 -0.00006 -0.00005 0.00009 0.00008 0.00007 0.00012 0.00011 0.00009 0.00005 0.00005 0.00003 0.00003 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00003 0.00004 0.00003 0.00004 0.00005 0.00002 0.00004 0.00005 0.00004 0.00005 0.00006 0.00005 0.00006 0.00006 0.00004 0.00004 0.00005 -0.00006 -0.00007 -0.00007 -0.00007 -0.00008 -0.00008 -0.00007 -0.00008 -0.00008 -0.00022 -0.00020 -0.00022 -0.00020 -0.00021 -0.00019 0.00002 0.00003 0.00000 0.00001 -0.00003 -0.00004 -0.00001 -0.00002 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00002 0.00002 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00000 2.45015 2.43890 2.41621 2.81393 2.07245 2.87997 2.87161 2.90417 2.07424 2.07108 2.90485 2.07475 2.07020 2.91909 2.07063 2.07547 2.92027 2.07075 2.07557 2.07726 2.86962 2.64833 2.65360 2.64054 2.05609 2.63724 2.05460 2.63824 2.05462 2.64152 2.05462 2.05404 2.24556 2.47299 1.56460 2.01565 1.86323 1.91605 1.85405 1.93358 1.92846 1.96408 1.91801 1.89245 1.92326 1.92177 1.92906 1.87858 1.91833 1.89454 1.91831 1.91931 1.93390 1.87867 1.94744 1.91189 1.90898 1.92012 1.91021 1.86326 1.95004 1.91089 1.91005 1.91841 1.90976 1.86260 1.92053 1.87176 1.95811 1.87131 1.95712 1.88042 2.10455 2.11628 2.06236 2.11376 2.08173 2.08769 2.11113 2.08926 2.08280 2.09624 2.09003 2.09691 2.09840 2.08941 2.09538 2.08448 2.09978 2.09893 3.14040 0.01275 -3.13295 -0.74433 1.35253 -2.80262 3.06058 0.95927 -1.09269 -1.16906 3.01281 0.96085 0.99961 -1.10170 3.12952 -3.09401 -0.99422 1.05625 1.17464 -3.00876 -0.95828 -0.99687 1.10292 -3.12979 -0.97864 -3.10918 1.13740 1.10484 -1.02570 -3.06230 -3.10510 1.04755 -0.98906 0.97552 3.10494 -1.14239 -1.10920 1.02021 3.05607 3.09916 -1.05460 0.98125 0.96766 -1.06221 -3.12363 3.09345 1.06358 -0.99784 -1.14766 3.10565 1.04423 -0.96619 1.06396 3.12454 -3.09127 -1.06112 0.99946 1.15189 -3.10114 -1.04056 2.07849 -1.06384 -2.03295 1.10791 0.02221 -3.12011 3.14123 -0.00096 0.00035 3.14135 -3.14138 0.00120 -0.00050 -3.14111 0.00011 3.14102 -3.14089 0.00002 0.00021 -3.14073 3.14082 -0.00012 -0.00041 3.14094 -3.14132 0.00003 0.00026 -3.14109 3.14119 -0.00016 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000003 0.000831 0.000186 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.647702e-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 1 1 1 2 3 6 6 7 7 7 8 8 8 9 9 9 12 12 12 15 15 21 21 22 22 23 23 24 24 26 26 28 2 4 5 6 6 7 8 9 10 11 12 13 14 15 16 17 15 18 19 20 21 22 23 24 25 26 27 28 29 28 30 31 1.2966 1.2906 1.2786 1.489 1.0967 1.524 1.5196 1.5368 1.0976 1.096 1.5372 1.0979 1.0955 1.5447 1.0957 1.0983 1.5453 1.0958 1.0983 1.0992 1.5185 1.4014 1.4042 1.3973 1.088 1.3956 1.0872 1.3961 1.0873 1.3978 1.0873 1.087 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 4 1 2 2 2 3 3 7 6 6 6 9 9 10 6 6 6 12 12 13 7 7 7 15 15 16 8 8 8 15 15 18 9 9 9 12 12 20 15 15 22 21 21 24 21 21 26 22 22 28 23 23 28 24 24 26 1 1 1 2 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 15 15 15 15 15 15 21 21 21 22 22 22 23 23 23 24 24 24 26 26 26 28 28 28 4 5 5 6 3 7 8 7 8 8 9 10 11 10 11 11 12 13 14 13 14 14 15 16 17 16 17 17 15 18 19 18 19 19 12 20 21 20 21 21 22 23 23 24 25 25 26 27 27 28 29 29 28 30 30 26 31 31 128.6612 141.6898 89.6463 115.4849 106.7557 109.7825 106.2324 110.7846 110.491 112.5318 109.8934 108.4299 110.1951 110.1099 110.5259 107.635 109.9117 108.5499 109.9112 109.9683 110.8035 107.64 111.5802 109.5432 109.3758 110.0148 109.4474 106.7573 111.73 109.4852 109.4377 109.9163 109.4221 106.7193 110.0392 107.2439 112.1911 107.2179 112.1335 107.7407 120.5824 121.2535 118.1641 121.1096 119.2743 119.6161 120.9589 119.7057 119.3354 120.106 119.7498 120.1442 120.2297 119.7142 120.0562 119.4317 120.3086 120.2597 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 5 2 1 1 1 2 2 2 3 3 3 8 8 8 2 2 2 3 3 3 7 7 7 6 6 6 10 10 10 11 11 11 6 6 6 13 13 13 14 14 14 7 7 7 16 16 16 17 17 17 8 8 8 18 18 18 19 19 19 9 9 12 12 20 20 15 15 23 23 15 15 22 22 21 21 25 25 21 21 27 27 22 22 29 29 23 23 30 1 1 1 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 2 2 4 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 28 28 28 28 28 28 28 6 6 5 3 7 8 9 10 11 9 10 11 9 10 11 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 17 15 18 19 15 18 19 15 18 19 12 20 21 12 20 21 12 20 21 9 20 21 9 20 21 9 20 21 22 23 22 23 22 23 24 25 24 25 26 27 26 27 28 29 28 29 28 30 28 30 26 31 26 31 24 31 24 179.9316 0.7299 -179.5051 -42.6525 77.488 -160.584 175.3663 54.9689 -62.6004 -66.9742 172.6284 55.0591 57.278 -63.1194 179.3112 -177.279 -56.9698 60.5149 67.2951 -172.3957 -54.911 -57.1189 63.1903 -179.325 -56.0737 -178.1442 65.1669 63.3017 -58.7688 -175.4577 -177.91 60.0194 -56.6695 55.8926 177.8983 -65.4562 -63.5541 58.4517 175.0972 177.5676 -60.4266 56.2188 55.4405 -60.8629 -178.9743 177.2389 60.9355 -57.1759 -65.7584 177.9381 59.8268 -55.3551 60.9647 179.027 -177.1126 -60.7929 57.2694 66.0027 -177.6775 -59.6152 119.1011 -60.942 -116.4668 63.4902 1.2846 -178.7584 179.9779 -0.0564 0.0197 179.9853 -179.9865 0.0713 -0.0285 -179.9708 0.0059 179.9666 -179.9596 0.0011 0.0119 -179.9504 179.9543 -0.0079 -0.0231 179.9624 -179.9836 0.0018 0.0143 -179.9712 179.9764 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-31G(d) (6D, 7F) 270 A 270 A 270 508 270 58 58 1030.9471292566 31 31 31 1.00e+00 60 F 0.000000 1.296578 0.000000 2.499755 2.088407 0.000000 1.290605 2.331852 3.753121 0.000000 1.278606 2.432613 2.742383 1.811110 0.000000 2.357892 1.489011 1.096693 3.613632 2.991836 0.000000 3.044111 2.464925 2.170612 4.228736 3.408656 1.524016 0.000000 3.581738 2.406513 2.163022 4.712067 4.404584 1.519591 2.531137 0.000000 4.445221 3.820341 2.813392 5.682725 4.639498 2.505663 1.536815 2.962851 0.000000 3.374567 2.648220 3.059728 4.394189 3.974501 2.141295 1.097639 2.784172 2.174069 0.000000 2.823663 2.735894 2.480396 3.898902 2.830189 2.162637 1.095971 3.476910 2.178093 1.770552 0.000000 4.829963 3.782721 2.808639 6.051710 5.414878 2.502631 2.960249 1.537183 2.531834 3.355670 3.953718 0.000000 3.877495 2.593596 3.055085 4.871589 4.874258 2.139179 2.785648 1.097910 3.360343 2.588012 3.777817 2.172792 0.000000 3.742073 2.643163 2.466293 4.745125 4.604749 2.154801 3.475069 1.095503 3.954886 3.774944 4.299200 2.181568 1.770449 0.000000 5.233345 4.293977 3.391877 6.475771 5.686612 2.949952 2.548377 2.551466 1.544714 2.820890 3.501415 1.545344 2.824478 3.505575 0.000000 5.143754 4.619365 3.808067 6.308007 5.249735 3.455977 2.165416 3.956046 1.095729 2.495350 2.508743 3.486045 4.175951 4.991283 2.178390 0.000000 4.602214 4.165084 2.642347 5.860796 4.555086 2.781238 2.165174 3.373331 1.098289 3.075207 2.486296 2.810470 4.037772 4.188419 2.173034 1.760908 0.000000 5.705504 4.565697 3.802648 6.869127 6.393772 3.451942 3.951889 2.165047 3.485143 4.168393 4.988752 1.095795 2.490807 2.514743 2.177738 4.324404 3.812466 0.000000 4.994984 4.133129 2.641580 6.238899 5.379268 2.782473 3.375403 2.166333 2.812347 4.037434 4.192751 1.098344 3.074888 2.488816 2.173303 3.813803 2.645406 1.760572 0.000000 5.435121 4.395715 4.006469 6.592447 6.049890 3.294122 2.759828 2.763863 2.145035 2.582245 3.766306 2.145241 2.587356 3.771972 1.099236 2.480864 3.057528 2.478653 3.057503 0.000000 6.651805 5.770024 4.602020 7.916653 6.976871 4.365218 3.903672 3.905393 2.542449 4.217389 4.712374 2.542114 4.219513 4.715589 1.518541 2.772019 2.784898 2.770704 2.782346 2.128745 0.000000 7.748101 6.791694 5.872467 8.975070 8.158712 5.485563 4.898650 4.886627 3.619958 4.955004 5.727761 3.600217 4.943218 5.711519 2.536825 3.552467 4.052293 3.516562 4.031267 2.571584 1.401436 0.000000 7.114375 6.379661 4.817490 8.404372 7.243160 4.897711 4.573507 4.588472 3.135412 5.145308 5.214527 3.156139 5.159376 5.237364 2.547642 3.416036 2.849269 3.448956 2.870502 3.423036 1.404227 2.406989 0.000000 9.038532 8.119319 7.038873 10.285244 9.368798 6.763771 6.177289 6.167286 4.793036 6.299642 6.934690 4.777394 6.289902 6.920905 3.828201 4.629177 5.035484 4.600520 5.016769 3.967595 2.437228 1.397316 2.786501 0.000000 7.718387 6.694843 6.108209 8.882975 8.253443 5.536384 4.893424 4.871565 3.845638 4.707404 5.772239 3.813653 4.684502 5.742091 2.729681 3.714997 4.521451 3.656015 4.490900 2.300649 2.153852 1.088035 3.394669 2.153825 0.000000 8.498211 7.775060 6.181866 9.788023 8.579374 6.293138 5.920002 5.931208 4.435328 6.448680 6.514108 4.449378 6.459572 6.532205 3.833107 4.522969 4.124912 4.547011 4.137617 4.565005 2.436326 2.783884 1.395568 2.412661 3.871907 0.000000 6.545800 5.934252 4.151458 7.829760 6.559621 4.451785 4.301801 4.329913 2.997276 5.065243 4.832612 3.037643 5.090188 4.875149 2.753688 3.484027 2.377410 3.544369 2.428649 3.800762 2.160346 3.396343 1.087247 3.873691 4.298528 2.148594 0.000000 9.375079 8.554784 7.175378 10.655106 9.560001 7.112369 6.615117 6.615352 5.129841 6.948759 7.278865 5.128413 6.949292 7.280396 4.340222 5.040087 5.069926 5.037488 5.065064 4.787014 2.821701 2.420459 2.421953 1.396099 3.403379 1.397836 3.402046 0.000000 9.895638 8.937009 7.997939 11.116805 10.279345 7.640050 7.001375 6.985381 5.679775 6.996955 7.770122 5.657056 6.980821 7.747169 4.690805 5.421913 6.021315 5.379933 5.995737 4.632441 3.417093 2.154612 3.873727 1.087256 2.474520 3.401025 4.960935 2.157718 0.000000 9.003150 8.375041 6.616801 10.286910 8.968082 6.887267 6.594652 6.612370 5.136837 7.236645 7.092912 5.159434 7.253521 7.121515 4.699290 5.260844 4.625224 5.299500 4.648515 5.528571 3.416842 3.871117 2.152661 3.400162 4.959147 1.087257 2.467160 2.158346 4.303095 0.000000 10.437886 9.633152 8.210092 11.720349 10.587291 8.184024 7.680656 7.680792 6.181275 8.017570 8.311505 6.179927 8.017969 8.312962 5.427171 6.039332 6.071439 6.036980 6.066523 5.852128 3.908651 3.407244 3.407702 2.159207 4.302305 2.160254 4.298783 1.086951 2.490633 2.490124 0.000000 C13H15NO2 C1 1 C1 1 C1 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 0 202.1445999999999 AuxInfo=1/0/N:1;6;7;8;9;12;15;21;22;23;24;26;28;5;2;4;3;10;11;13;14;16;17;18;19;20;25;27;29;30;31/rA:31nC0O0H0O0N0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.2898,.2476,.0009;3.3898,-.6795,.1094;2.0387,.6274,1.0194;5.563,.1196,-.167;4.4264,1.5189,.007;1.9936,-.1979,.2986;1.4271,.278,-1.0338;1.2156,-1.3679,.8775;-.0501,.667,-.8649;1.5217,-.5375,-1.7623;2.0077,1.1281,-1.4098;-.263,-.982,1.0445;1.3054,-2.2206,.1918;1.6505,-1.6666,1.8375;-.8821,-.4989,-.2865;-.4605,.9767,-1.8326;-.1241,1.5356,-.197;-.8243,-1.8419,1.4268;-.3506,-.1873,1.7976;-.8133,-1.3332,-.999;-2.3494,-.1377,-.1372;-3.3344,-.8549,-.8296;-2.759,.9176,.6938;-4.6877,-.5323,-.7;-3.0371,-1.676,-1.4787;-4.1093,1.2441,.8267;-2.0158,1.4911,1.2423;-5.0805,.5198,.1294;-5.4334,-1.1032,-1.2479;-4.4038,2.0657,1.4751;-6.1323,.7741,.2322; 1.9399567 0.1974378 0.1932102 1 -709.556433483 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 5.9867, EpsInf= 1.8832) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=686855072. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.28D-14 1.04D-09 XBig12= 1.69D+02 6.32D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.28D-14 1.04D-09 XBig12= 7.00D+01 3.74D+00. 93 vectors produced by pass 2 Test12= 1.28D-14 1.04D-09 XBig12= 8.55D-01 2.77D-01. 93 vectors produced by pass 3 Test12= 1.28D-14 1.04D-09 XBig12= 3.19D-03 6.61D-03. 93 vectors produced by pass 4 Test12= 1.28D-14 1.04D-09 XBig12= 4.63D-06 2.54D-04. 69 vectors produced by pass 5 Test12= 1.28D-14 1.04D-09 XBig12= 5.24D-09 7.08D-06. 11 vectors produced by pass 6 Test12= 1.28D-14 1.04D-09 XBig12= 4.21D-12 3.06D-07. 2 vectors produced by pass 7 Test12= 1.28D-14 1.04D-09 XBig12= 3.36D-15 6.71D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 547 with 96 vectors. Isotropic polarizability for W= 0.000000 176.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT2149S 2026-05-20T00:18:04.000 -19.22594 -19.20297 -14.39243 -10.35373 -10.26057 -10.19111 -10.19011 -10.18828 -10.18818 -10.18559 -10.18520 -10.18391 -10.18390 -10.18384 -10.18333 -10.18314 -1.14394 -1.07647 -0.85712 -0.84439 -0.83691 -0.77737 -0.74907 -0.73840 -0.72226 -0.64817 -0.62094 -0.60225 -0.58782 -0.57198 -0.55648 -0.50941 -0.50069 -0.49343 -0.47890 -0.45804 -0.45280 -0.44271 -0.43685 -0.42243 -0.41199 -0.41089 -0.39973 -0.38568 -0.37843 -0.36740 -0.36130 -0.35766 -0.35076 -0.34782 -0.34052 -0.33432 -0.32146 -0.30877 -0.30538 -0.25659 -0.24717 -0.23845 -0.10536 0.00092 0.00349 0.03587 0.07348 0.09647 0.10191 0.11608 0.13317 0.14313 0.14973 0.15442 0.16465 0.16693 0.17726 0.17886 0.18178 0.18616 0.19246 0.20136 0.20836 0.21360 0.23415 0.25177 0.25458 0.25670 0.26406 0.27895 0.29089 0.31235 0.31651 0.34192 0.35071 0.36129 0.42891 0.47072 0.49220 0.50664 0.51916 0.52656 0.53120 0.54113 0.54192 0.55259 0.55787 0.56658 0.57215 0.58547 0.58997 0.59845 0.60134 0.61000 0.61338 0.61576 0.62541 0.63225 0.65473 0.66457 0.66542 0.67548 0.69985 0.71045 0.72626 0.73860 0.74611 0.75801 0.77244 0.78239 0.79648 0.81429 0.83648 0.84023 0.84478 0.85387 0.86169 0.86219 0.86530 0.87082 0.89574 0.90209 0.90689 0.92165 0.93424 0.94186 0.94267 0.94992 0.96079 0.97928 0.98012 0.99003 1.00912 1.03099 1.03341 1.05299 1.08480 1.09917 1.11692 1.12404 1.15800 1.17341 1.19060 1.21831 1.22099 1.26430 1.28568 1.31392 1.32312 1.34986 1.37707 1.38589 1.39364 1.42016 1.43673 1.44405 1.47319 1.48611 1.49084 1.49941 1.51950 1.53247 1.56198 1.59531 1.64167 1.66125 1.66744 1.67483 1.72975 1.73903 1.74810 1.76081 1.79978 1.81270 1.83195 1.84820 1.87608 1.88090 1.88962 1.90445 1.92623 1.92925 1.93644 1.94833 1.97688 1.97865 1.98601 1.99005 2.01647 2.03369 2.04386 2.05655 2.06953 2.07869 2.08298 2.12634 2.13264 2.14981 2.15321 2.18120 2.18612 2.21702 2.27924 2.29150 2.30982 2.31044 2.31687 2.35169 2.38492 2.40182 2.42094 2.45676 2.46491 2.48836 2.51524 2.53739 2.58470 2.58829 2.61747 2.64716 2.64949 2.65897 2.69451 2.70959 2.71781 2.73076 2.74284 2.75392 2.75699 2.76819 2.81447 2.82869 2.90327 2.96560 3.07783 3.10196 3.16370 3.41257 3.68658 3.91721 4.09388 4.12000 4.13836 4.17961 4.23055 4.26198 4.31413 4.33618 4.40501 4.44834 4.56677 4.61222 4.62980 4.72160 1-A. 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 C O H O N C C C C H H C H H C H H H H H C C C C H C H C H H H 0.822152 -0.458134 0.182608 -0.429886 -0.349276 0.095926 -0.288549 -0.286253 -0.279451 0.161796 0.165065 -0.280685 0.160928 0.163809 -0.174477 0.157226 0.151863 0.156545 0.150466 0.141044 0.171600 -0.216076 -0.203633 -0.150195 0.145319 -0.153915 0.148198 -0.153248 0.149889 0.149910 0.149435 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 4 5 6 7 8 9 12 15 21 22 23 24 26 28 C O O N C C C C C C C C C C C C 0.822152 -0.458134 -0.429886 -0.349276 0.278534 0.038312 0.038484 0.029639 0.026325 -0.033432 0.171600 -0.070757 -0.055434 -0.000307 -0.004005 -0.003813 0.00000 234.301 -3.695 161.923 1.694 29.089 134.580 259.900 -17.340 218.554 0.838 44.250 162.188 -6.8657 -0.0010 -0.0004 0.0005 2.4162 14.0253 35.7286 43.4648 61.9491 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 35.6815 43.4346 61.8945 74.4467 105.3603 126.5360 199.7236 231.2804 240.1690 282.9892 309.9577 341.9759 400.5613 418.8129 459.7239 469.9654 484.8144 513.4546 547.8571 612.0689 633.6585 634.7993 662.7349 717.8772 776.7591 796.1649 814.4159 864.5977 865.6327 907.8489 913.3639 921.3766 941.1975 975.1869 994.4546 1001.1653 1015.1166 1020.1920 1037.6616 1061.4047 1082.6882 1092.4035 1107.0737 1112.9846 1155.6384 1180.9706 1192.2555 1217.2290 1229.6384 1255.1306 1279.4013 1297.1161 1323.8137 1344.1687 1357.7233 1363.4138 1367.2127 1381.3459 1397.1368 1398.4200 1412.3382 1425.3026 1434.5094 1499.4019 1504.6897 1512.0008 1513.7901 1530.2176 1543.0905 1639.2509 1660.7537 1817.7098 3024.0004 3043.0435 3049.9083 3050.5187 3053.2710 3071.1684 3094.1700 3096.8637 3101.8912 3108.0586 3175.5459 3179.6767 3189.2992 3196.7500 3208.4560 5.3180 4.9092 5.9643 5.6560 5.3045 5.4315 5.5974 1.9466 5.0384 4.2805 2.5575 4.1631 6.2312 2.9813 2.7811 2.7221 2.4077 5.5964 3.2310 6.4420 6.6020 10.3280 4.5343 1.8022 1.9213 2.7919 1.4340 1.2538 2.6862 4.0619 2.8594 1.5033 1.3758 1.3516 1.9077 1.2979 5.7798 2.4750 2.2970 2.1154 1.8649 4.0247 1.8507 1.8717 2.0911 1.8313 1.0945 1.1415 2.3871 1.3330 1.5806 1.3144 1.8509 1.3143 1.3423 1.6435 1.4522 1.3936 1.3096 3.6400 1.4833 1.5380 1.6842 2.0832 1.0868 1.0994 1.0947 1.1121 2.1756 5.3519 5.5703 12.1064 1.0825 1.0653 1.0644 1.0608 1.0641 1.0851 1.0987 1.0997 1.1047 1.1037 1.0864 1.0870 1.0904 1.0944 1.0981 0.0040 0.0055 0.0135 0.0185 0.0347 0.0512 0.1316 0.0613 0.1712 0.2020 0.1448 0.2869 0.5891 0.3081 0.3463 0.3542 0.3334 0.8693 0.5714 1.4219 1.5618 2.4521 1.1734 0.5472 0.6830 1.0427 0.5604 0.5522 1.1859 1.9724 1.4054 0.7519 0.7181 0.7573 1.1116 0.7665 3.5091 1.5177 1.4572 1.4041 1.2880 2.8298 1.3364 1.3661 1.6454 1.5048 0.9166 0.9965 2.1265 1.2373 1.5243 1.3030 1.9111 1.3991 1.4579 1.8000 1.5993 1.5667 1.5061 4.1940 1.7432 1.8409 2.0420 2.7594 1.4498 1.4808 1.4780 1.5343 3.0521 8.4732 9.0519 23.5676 5.8323 5.8122 5.8337 5.8161 5.8447 6.0300 6.1975 6.2141 6.2626 6.2819 6.4548 6.4750 6.5348 6.5891 6.6603 2.3670 1.1629 0.7311 1.6024 0.8564 2.8012 2.9214 0.0300 0.8639 3.0235 0.5289 4.6552 15.1442 0.0279 1.2200 0.4473 2.0443 4.8733 12.7504 1.5570 2.3700 33.5693 3.4971 37.9043 40.5648 1.9963 1.0489 0.1163 2.8033 63.7251 32.9873 12.0236 2.0902 0.0134 3.2441 0.3871 1.2243 95.5254 5.6170 1.5321 22.8029 122.9491 8.6359 4.0756 15.4479 7.4077 0.1390 0.3524 0.1514 1.8050 11.2958 0.1003 2.5894 2.0450 0.8501 12.6759 22.8966 1.2444 3.1479 94.2803 3.8590 5.0006 12.0806 6.0192 0.5258 5.6361 9.8839 1.8683 21.4354 1.6756 9.8878 651.6498 16.0518 29.2361 51.0199 8.8952 35.3674 13.6588 73.7090 21.2841 22.0213 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