Gaussian 16 GINC-BELVIS25 APULGAR Optimization napropamide CONF39 water EM64L-G16RevC.01 30-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 41 41 73 73 566 (5D, 7F) 6-311+G(d,p) 117 117 C1[X(C17H21NO2)] C1[X(C17H21NO2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 250.18739999999985 0 1 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;3;1;2;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nO0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1929,-1.2991,.2172;-1.2669,-.3157,-1.803;-2.966,.2755,-.4447;-1.2154,-1.2936,.3584;-1.8233,-.374,-.7076;-3.5779,1.0714,-1.5049;-3.6269,.3573,.8531;.9002,-.185,.5021;2.3008,-.283,.2474;-1.6797,-2.7177,.1111;3.121,.8436,.5168;-3.0013,2.4732,-1.5948;-4.8076,-.5868,.9899;.3674,.9708,1.0142;2.8963,-1.4618,-.2597;2.5415,2.0299,1.0277;1.2,2.0803,1.27;4.5102,.7502,.2707;4.2465,-1.5196,-.4817;5.0625,-.4037,-.2139;-1.4805,-1.0034,1.3767;-3.4743,.5519,-2.4563;-4.6471,1.1207,-1.2988;-2.9135,.1878,1.6564;-3.9631,1.3884,.9766;-1.2286,-3.3943,.836;-1.4143,-3.0511,-.8923;-2.7605,-2.7881,.2182;-3.1179,3.0115,-.6534;-1.9417,2.4555,-1.8481;-3.5208,3.0398,-2.3672;-4.4928,-1.6298,.9631;-5.3118,-.4129,1.9404;-5.5384,-.4325,.1953;-.6858,1.0646,1.2403;2.287,-2.3294,-.4716;3.1741,2.8865,1.224;.7512,2.9811,1.6673;5.1332,1.6124,.4753;4.6906,-2.429,-.8645;6.128,-.4626,-.3933; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-5106899/Gau-4820.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-5106899/" chk=/home/apulgar/almacen/pesticidas/unknown_herbicides/napropamide/gaussian/wa #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 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 Optimization napropamide CONF39 water 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 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 1 1 2 3 3 3 4 4 4 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 18 18 19 19 20 4 8 5 5 6 7 5 10 21 12 22 23 13 24 25 9 14 11 15 26 27 28 16 18 29 30 31 32 33 34 17 35 19 36 17 37 38 20 39 20 40 41 1.4154 1.3501 1.23 1.3404 1.4601 1.4587 1.5335 1.5181 1.0916 1.5184 1.089 1.09 1.5179 1.0876 1.0916 1.4269 1.3718 1.4193 1.4147 1.0894 1.0901 1.0884 1.4157 1.414 1.0906 1.0896 1.0897 1.0898 1.0899 1.0906 1.4106 1.0813 1.3695 1.0812 1.3642 1.0828 1.082 1.368 1.0832 1.4081 1.082 1.0821 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 5 6 1 1 1 5 5 10 2 2 3 3 3 3 12 12 22 3 3 3 13 13 24 1 1 9 8 8 11 4 4 4 26 26 27 9 9 16 6 6 6 29 29 30 7 7 7 32 32 33 8 8 17 9 9 19 11 11 17 14 14 16 11 11 20 15 15 20 18 18 19 1 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 8 6 7 7 5 10 21 10 21 21 3 4 4 12 22 23 22 23 23 13 24 25 24 25 25 9 14 14 11 15 15 26 27 28 27 28 28 16 18 18 29 30 31 30 31 31 32 33 34 33 34 34 17 35 35 19 36 36 17 37 37 16 38 38 20 39 39 20 40 40 19 41 41 119.8052 118.6209 126.0084 115.1855 109.1133 106.5222 109.6156 109.1549 113.1281 109.0919 122.5034 117.9143 119.4848 112.7779 109.5377 107.3638 110.6495 109.9919 106.2627 113.437 110.5649 107.05 110.284 109.7354 105.4069 114.8262 124.7868 120.3817 118.608 122.3057 119.0861 110.341 111.2435 110.382 108.7734 107.7847 108.2174 119.808 118.8402 121.3513 111.3453 111.5921 109.9377 108.218 107.7103 107.8915 111.6159 109.8328 111.5683 107.921 108.1161 107.6321 120.0728 121.9694 117.9564 120.5497 120.1087 119.341 119.8405 119.2931 120.8661 121.2787 118.4654 120.2559 120.9274 118.6618 120.4107 120.4664 119.8324 119.7012 120.1288 120.1407 119.7305 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 4 4 6 6 7 7 5 5 5 7 7 7 5 5 5 6 6 6 1 1 10 10 21 21 1 1 1 5 5 5 21 21 21 3 3 3 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 1 1 14 14 1 1 9 9 8 8 15 15 8 8 11 11 9 9 18 18 9 9 16 16 8 8 35 35 9 9 36 36 11 11 37 37 11 11 39 39 15 15 40 40 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 4 4 4 8 8 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 9 9 9 9 14 14 14 14 11 11 11 11 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 17 17 17 17 20 20 20 20 20 20 20 20 5 10 21 9 14 2 4 2 4 12 22 23 12 22 23 13 24 25 13 24 25 2 3 2 3 2 3 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 11 15 11 15 17 35 17 35 16 18 16 18 19 36 19 36 17 37 17 37 20 39 20 39 16 38 16 38 20 40 20 40 14 38 14 38 19 41 19 41 18 41 18 41 68.2894 -173.9991 -56.1003 -176.4368 4.4033 0.5917 -175.7406 -174.2081 9.4595 -84.7931 38.9076 153.8874 90.5598 -145.7395 -30.7597 -101.3168 23.1692 137.491 83.727 -151.787 -37.4652 34.0221 -149.4781 -82.0176 94.4822 156.3225 -27.1777 60.1919 -60.6301 179.2208 177.876 57.054 -63.0952 -58.0517 -178.8737 60.9772 -58.1058 62.9354 -177.3931 178.8105 -60.1483 59.5232 61.7093 -177.2495 -57.578 65.557 -174.7888 -55.526 -59.0809 60.5734 179.8361 -174.7711 -55.1168 64.1459 179.9027 -0.234 -0.8971 178.9662 -179.7413 0.6879 1.1426 -178.4283 0.0274 179.7773 -179.8404 -0.0905 -179.515 0.1927 0.3477 -179.9446 0.5933 -179.5993 -179.1502 0.6572 -0.2329 179.8763 179.513 -0.3778 -0.5116 179.5654 179.0762 -0.8468 -0.285 179.6498 -179.9949 -0.0601 -0.3647 179.5569 179.831 -0.2473 0.3031 -179.7127 -179.808 0.1762 -0.0424 179.9733 -179.9773 0.0384 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 586 A 566 A 888 586 1564.2637769507 41 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 566 RedAO= T EigKep= 1.26D-06 NBF= 566 NBsUse= 562 1.00D-06 EigRej= 9.26D-07 NBFU= 562 Berny optimization. local minimum Step number 14 out of a maximum of 223 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00295 0.00334 0.00522 0.00533 0.00561 0.00948 0.01122 0.01397 0.01818 0.01845 0.01879 0.02051 0.02093 0.02110 0.02118 0.02198 0.02206 0.02225 0.02237 0.02253 0.02287 0.02348 0.02362 0.02480 0.03232 0.03879 0.04391 0.04553 0.05013 0.05431 0.05581 0.05625 0.05656 0.05775 0.05788 0.05843 0.05862 0.07081 0.08246 0.09646 0.09739 0.12869 0.13291 0.15273 0.15953 0.15997 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16008 0.16030 0.16034 0.16067 0.16209 0.16256 0.16675 0.18493 0.20555 0.21902 0.22005 0.22123 0.22572 0.23198 0.23496 0.24407 0.24739 0.24892 0.25100 0.25413 0.26980 0.29013 0.30572 0.30717 0.31179 0.33642 0.34553 0.34725 0.34751 0.34774 0.34827 0.34836 0.34847 0.34873 0.34899 0.34927 0.34978 0.35030 0.35291 0.35619 0.35651 0.35684 0.35745 0.35755 0.35789 0.35845 0.35875 0.36541 0.37860 0.39298 0.40103 0.40923 0.41922 0.43151 0.43492 0.44747 0.47933 0.49312 0.49935 0.50820 0.51910 0.52579 0.59507 0.82274 0.89999 -2.58140228e-08 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 2.71379 2.59001 2.35254 2.54223 2.78842 2.78853 2.91385 2.87767 2.05766 2.88501 2.05918 2.06193 2.88284 2.05648 2.06370 2.70613 2.60514 2.70335 2.68155 2.06295 2.06383 2.06117 2.68647 2.68419 2.06623 2.06420 2.06635 2.06340 2.06646 2.06593 2.67604 2.04186 2.60226 2.04501 2.59304 2.04893 2.04877 2.59991 2.05022 2.67256 2.04872 2.04889 2.09239 2.06712 2.19660 2.01633 1.91305 1.84934 1.90168 1.91295 1.96556 1.91762 2.13576 2.05954 2.08615 1.95977 1.89314 1.86950 1.93139 1.93035 1.87662 1.97769 1.91813 1.85717 1.93006 1.92203 1.85335 2.00178 2.17667 2.10471 2.06867 2.13457 2.07995 1.91291 1.92215 1.92375 1.90559 1.89818 1.90096 2.08811 2.07050 2.12457 1.93625 1.93324 1.91825 1.89387 1.88802 1.89303 1.94012 1.91232 1.93808 1.89081 1.89384 1.88727 2.09432 2.11972 2.06914 2.10504 2.08139 2.09675 2.09406 2.07834 2.11078 2.11650 2.06798 2.09871 2.11185 2.06816 2.10317 2.10159 2.09287 2.08873 2.09743 2.09666 2.08910 1.18756 -3.03288 -0.97047 -3.04156 0.10696 0.01488 -3.06208 -3.03757 0.16864 -1.50028 0.63966 2.66047 1.56127 -2.58197 -0.56116 -1.71501 0.45400 2.45352 1.51344 -2.60074 -0.60122 0.63309 -2.57032 -1.38967 1.69010 2.75314 -0.45027 1.05212 -1.04461 3.14071 3.11493 1.01820 -1.07967 -0.99966 -3.09639 1.08893 -1.03156 1.07284 -3.11879 3.13345 -1.04533 1.04622 1.05573 -3.12305 -1.03150 1.13640 -3.05748 -0.97384 -1.02610 1.06321 -3.13634 -3.06906 -0.97975 1.10389 -3.13317 0.01115 0.00180 -3.13706 3.13515 -0.00384 0.00087 -3.13811 -0.00309 3.14089 3.13586 -0.00334 -3.14122 0.00207 0.00312 -3.13678 0.00172 -3.13840 3.14085 0.00072 0.00120 -3.14110 -3.13794 0.00294 -0.00234 3.13941 3.13673 -0.00471 -0.00070 -3.14077 3.13919 -0.00089 0.00101 -3.14074 3.14111 -0.00065 0.00123 3.14154 -3.13963 0.00067 -0.00151 3.14136 3.13856 -0.00175 0.00001 0.00003 0.00000 -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 0.00001 0.00000 0.00000 0.00000 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0.00004 -0.00001 -0.00003 -0.00001 -0.00003 -0.00000 0.00004 -0.00004 0.00001 0.00002 -0.00003 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00016 -0.00013 -0.00023 0.00010 0.00008 -0.00031 -0.00012 0.00021 0.00040 0.00034 0.00038 0.00034 -0.00013 -0.00008 -0.00012 -0.00050 -0.00048 -0.00050 0.00000 0.00003 0.00000 -0.00004 -0.00021 -0.00008 -0.00026 -0.00001 -0.00019 0.00011 0.00007 0.00010 0.00017 0.00013 0.00015 0.00017 0.00013 0.00015 -0.00014 -0.00013 -0.00014 -0.00017 -0.00017 -0.00017 -0.00014 -0.00013 -0.00014 0.00006 0.00008 0.00006 0.00004 0.00006 0.00004 0.00009 0.00011 0.00009 -0.00008 -0.00010 -0.00007 -0.00008 0.00008 0.00010 0.00007 0.00008 0.00002 0.00000 0.00003 0.00002 0.00002 0.00000 -0.00000 -0.00001 0.00003 0.00003 0.00005 0.00005 -0.00001 -0.00002 -0.00003 -0.00003 -0.00002 -0.00004 -0.00003 -0.00005 -0.00002 -0.00001 -0.00000 0.00000 -0.00003 -0.00001 -0.00003 -0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00002 0.00001 0.00001 0.00001 2.71382 2.59007 2.35255 2.54220 2.78844 2.78855 2.91383 2.87765 2.05767 2.88501 2.05919 2.06193 2.88284 2.05648 2.06370 2.70613 2.60515 2.70337 2.68157 2.06296 2.06384 2.06118 2.68647 2.68420 2.06623 2.06419 2.06636 2.06341 2.06647 2.06594 2.67605 2.04186 2.60226 2.04501 2.59305 2.04893 2.04877 2.59991 2.05022 2.67257 2.04872 2.04889 2.09236 2.06710 2.19661 2.01631 1.91308 1.84935 1.90166 1.91296 1.96560 1.91753 2.13576 2.05953 2.08615 1.95978 1.89315 1.86950 1.93142 1.93034 1.87658 1.97771 1.91813 1.85720 1.93007 1.92200 1.85332 2.00180 2.17666 2.10471 2.06867 2.13458 2.07992 1.91295 1.92220 1.92376 1.90557 1.89814 1.90091 2.08810 2.07052 2.12456 1.93625 1.93325 1.91827 1.89386 1.88800 1.89300 1.94016 1.91236 1.93806 1.89078 1.89383 1.88725 2.09432 2.11976 2.06911 2.10505 2.08142 2.09672 2.09406 2.07835 2.11077 2.11650 2.06798 2.09870 2.11185 2.06816 2.10317 2.10160 2.09286 2.08873 2.09742 2.09666 2.08910 1.18740 -3.03301 -0.97070 -3.04147 0.10704 0.01458 -3.06220 -3.03736 0.16904 -1.49994 0.64004 2.66081 1.56115 -2.58205 -0.56128 -1.71551 0.45352 2.45302 1.51344 -2.60071 -0.60122 0.63305 -2.57054 -1.38976 1.68984 2.75313 -0.45046 1.05224 -1.04453 3.14081 3.11509 1.01832 -1.07952 -0.99949 -3.09626 1.08908 -1.03170 1.07271 -3.11893 3.13328 -1.04549 1.04605 1.05559 -3.12318 -1.03164 1.13646 -3.05740 -0.97378 -1.02606 1.06326 -3.13630 -3.06896 -0.97964 1.10398 -3.13325 0.01105 0.00173 -3.13714 3.13523 -0.00374 0.00094 -3.13803 -0.00308 3.14089 3.13589 -0.00333 -3.14120 0.00207 0.00312 -3.13679 0.00176 -3.13837 3.14090 0.00077 0.00119 -3.14112 -3.13797 0.00291 -0.00236 3.13938 3.13669 -0.00476 -0.00071 -3.14078 3.13919 -0.00089 0.00098 -3.14076 3.14108 -0.00066 0.00123 3.14154 -3.13964 0.00068 -0.00150 3.14137 3.13858 -0.00174 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000004 0.001042 0.000220 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.290687e-08 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 1 1 2 3 3 3 4 4 4 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 18 18 19 19 20 4 8 5 5 6 7 5 10 21 12 22 23 13 24 25 9 14 11 15 26 27 28 16 18 29 30 31 32 33 34 17 35 19 36 17 37 38 20 39 20 40 41 1.4361 1.3706 1.2449 1.3453 1.4756 1.4756 1.5419 1.5228 1.0889 1.5267 1.0897 1.0911 1.5255 1.0882 1.0921 1.432 1.3786 1.4306 1.419 1.0917 1.0921 1.0907 1.4216 1.4204 1.0934 1.0923 1.0935 1.0919 1.0935 1.0932 1.4161 1.0805 1.3771 1.0822 1.3722 1.0842 1.0842 1.3758 1.0849 1.4143 1.0841 1.0842 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 5 5 6 1 1 1 5 5 10 2 2 3 3 3 3 12 12 22 3 3 3 13 13 24 1 1 9 8 8 11 4 4 4 26 26 27 9 9 16 6 6 6 29 29 30 7 7 7 32 32 33 8 8 17 9 9 19 11 11 17 14 14 16 11 11 20 15 15 20 18 18 19 1 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 8 6 7 7 5 10 21 10 21 21 3 4 4 12 22 23 22 23 23 13 24 25 24 25 25 9 14 14 11 15 15 26 27 28 27 28 28 16 18 18 29 30 31 30 31 31 32 33 34 33 34 34 17 35 35 19 36 36 17 37 37 16 38 38 20 39 39 20 40 40 19 41 41 119.8853 118.4374 125.8557 115.5271 109.6097 105.9591 108.9581 109.604 112.6181 109.8714 122.37 118.0031 119.5273 112.2865 108.4688 107.1147 110.6608 110.601 107.5222 113.3135 109.9005 106.4081 110.5845 110.124 106.1893 114.6938 124.7141 120.5909 118.5258 122.3017 119.1723 109.6018 110.1312 110.2226 109.1821 108.7578 108.9167 119.6398 118.6312 121.7288 110.9392 110.7665 109.9076 108.5105 108.1753 108.4624 111.161 109.5678 111.0437 108.3353 108.5088 108.1328 119.9958 121.4508 118.5532 120.6099 119.255 120.135 119.9807 119.0804 120.9389 121.2666 118.4863 120.2471 121.0003 118.4969 120.5029 120.412 119.9124 119.6756 120.174 120.1296 119.6964 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 4 4 6 6 7 7 5 5 5 7 7 7 5 5 5 6 6 6 1 1 10 10 21 21 1 1 1 5 5 5 21 21 21 3 3 3 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 1 1 14 14 1 1 9 9 8 8 15 15 8 8 11 11 9 9 18 18 9 9 16 16 8 8 35 35 9 9 36 36 11 11 37 37 11 11 39 39 15 15 40 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 4 4 4 8 8 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 9 9 9 9 14 14 14 14 11 11 11 11 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 17 17 17 17 20 20 20 20 20 20 20 5 10 21 9 14 2 4 2 4 12 22 23 12 22 23 13 24 25 13 24 25 2 3 2 3 2 3 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 11 15 11 15 17 35 17 35 16 18 16 18 19 36 19 36 17 37 17 37 20 39 20 39 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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 1 Grimme-D3 -0.0418024109 PCM SMD-Coulomb. 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4.969946 2.469291 4.768283 0.000000 4.781332 6.380549 8.135589 6.173145 6.838764 8.994748 8.959144 4.629538 3.411854 6.480640 3.902320 9.120002 9.854365 5.837520 2.135553 5.323859 6.117141 3.394920 1.084133 2.166482 6.769967 8.793692 9.997200 8.445729 9.666460 6.288648 6.109378 7.566728 9.512014 8.233291 9.926407 9.374993 10.589408 10.471501 6.767621 2.460981 5.934288 7.185844 4.296845 0.000000 6.054354 7.558790 9.138336 7.476136 7.985645 9.898068 9.881923 5.331373 3.899693 8.182468 3.417051 9.649621 11.021037 6.129117 3.398351 4.616677 5.819158 2.136804 2.166781 1.084226 7.885800 9.853626 10.940047 9.287755 10.380067 8.063776 7.978957 9.250101 9.884436 8.664073 10.416860 10.737302 11.668409 11.684075 7.197398 4.292986 4.773961 6.741594 2.470738 2.488128 0.000000 C17H21NO2 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 0 0 0 0 0 0 0 0 0 0 250.18739999999985 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;3;1;2;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nO0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2991,-1.3194,-.2745;1.3333,-.4853,1.7464;2.9405,.1869,.291;1.1221,-1.3401,-.4795;1.8129,-.4797,.5976;3.6375,.92,1.3653;3.5085,.3486,-1.0613;-1.0018,-.1605,-.4785;-2.3863,-.2291,-.1193;1.5467,-2.794,-.322;-3.1996,.9324,-.3086;3.082,2.3287,1.5595;4.6271,-.642,-1.3688;-.4672,1.0014,-.993;-2.9729,-1.4042,.4181;-2.6206,2.1171,-.8397;-1.2889,2.1412,-1.1695;-4.5734,.8665,.0462;-4.3088,-1.4317,.7512;-5.1173,-.2867,.563;1.3386,-.9988,-1.4906;3.5547,.3437,2.2864;4.6939,.9578,1.0951;2.7182,.2766,-1.806;3.8867,1.3716,-1.1167;1.0367,-3.4073,-1.0673;1.2896,-3.1546,.6763;2.6236,-2.89,-.4662;3.1703,2.9138,.64;2.0291,2.2935,1.8483;3.6399,2.8437,2.3464;4.2511,-1.6669,-1.3901;5.0597,-.4139,-2.3469;5.423,-.5797,-.6219;.5746,1.0677,-1.2716;-2.3579,-2.2822,.5661;-3.2447,2.9931,-.9766;-.8427,3.0427,-1.5741;-5.1883,1.7485,-.0987;-4.7451,-2.3353,1.1617;-6.1678,-.3214,.8291; 0.6691022 0.1923092 0.1740775 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 584 582 582 583 584 MxSgAt= 41 MxSgA2= 41. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 566 RedAO= T EigKep= 1.02D-06 NBF= 566 NBsUse= 563 1.00D-06 EigRej= 5.45D-07 NBFU= 563 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 585 582 583 584 585 MxSgAt= 41 MxSgA2= 41. 1 2.33491930e+00 5.23937369e-01 -2.08461062e+00 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 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003304052 -0.011870226 -0.001861879 0.008037763 0.001263568 -0.017872154 0.000511733 -0.000812953 -0.000510937 -0.008316684 -0.002567672 0.003866685 -0.005446932 -0.000958327 0.012088865 -0.005894573 0.001930586 -0.006079589 -0.001238433 0.002292325 0.008402918 0.005555682 0.004763361 0.002015936 -0.001606275 -0.003126400 -0.001363472 -0.002509948 -0.004423279 0.000074515 0.002516513 0.003628723 0.000921668 0.001840850 0.003848374 -0.000657652 -0.003186022 -0.003137908 0.000589930 -0.005861737 0.003755100 0.002544330 -0.003578827 -0.003438411 -0.000512852 0.003613731 0.003509094 0.000570645 -0.003700491 0.003145408 0.001881588 0.002319020 0.004029817 0.001014575 0.003689347 -0.003408842 -0.001679019 0.005182924 -0.001763802 -0.001549681 0.001067359 0.000694065 -0.001387104 0.001913653 -0.001177097 -0.000365832 -0.000854605 0.000166479 0.000749032 0.001054386 -0.000362345 -0.000307486 -0.000254359 0.001196162 -0.000712548 0.001867128 -0.000098434 0.001462633 0.001419974 0.000924495 -0.001593192 -0.001772776 0.000769892 0.000066944 -0.000392176 0.000363515 0.002116162 0.001938680 -0.001137138 -0.000094521 -0.001515866 0.001139391 -0.001954698 0.001068810 -0.001316227 -0.000172073 -0.000811132 0.000706601 0.002357522 -0.000870781 0.000609998 -0.001618648 -0.000137423 -0.001076074 -0.000830463 -0.001886447 0.000252919 0.000246164 0.000918789 0.000591575 0.000147465 -0.000746082 0.001333040 0.000587402 0.000486789 0.001132338 0.000433069 0.000731684 -0.001229033 -0.000661311 0.001542700 -0.000142659 -0.000352935 0.017872154 0.003385832 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -865.965867909630 -865.965875608029 -0.000007698399 -865.965875641508 -0.000000033479 -865.965875676281 -0.000000034772 -865.965875679830 -0.000000003549 -865.965875680600 -0.000000000770 -865.965875680631 -0.000000000030 -865.965875680592 0.000000000039 -865.965875681 8 8.620889989673e+02 -5.126033656142e+03 1.842947916229e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774170766 LenY= 3773826784 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT95183.100S 2023-05-30T18:58:17.000 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 O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.019357 -0.434300 0.242927 -0.040486 0.004396 -0.200914 -0.188293 -0.186273 0.284932 -0.845679 0.171504 -0.428104 -0.535671 0.175691 -0.170701 -0.327671 -0.298695 -0.013333 -0.438629 -0.358883 0.219337 0.178235 0.175291 0.178352 0.183777 0.177596 0.192550 0.176033 0.150401 0.157798 0.159937 0.152538 0.161308 0.155367 0.189645 0.162643 0.154132 0.161935 0.157531 0.161725 0.162693 -0.00000 -19.16181 -19.09819 -14.35177 -10.27990 -10.24327 -10.24233 -10.20458 -10.19934 -10.18967 -10.18915 -10.17808 -10.17724 -10.17686 -10.17622 -10.17564 -10.17413 -10.17074 -10.16405 -10.15647 -10.15526 -1.08029 -1.04193 -0.94214 -0.87987 -0.82761 -0.80006 -0.76997 -0.76171 -0.74827 -0.74366 -0.71798 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0.98377 0.98938 0.99824 1.00279 1.01492 1.02500 1.03728 1.04522 1.05004 1.05778 1.06512 1.07020 1.08241 1.08883 1.10620 1.10970 1.11362 1.12298 1.13535 1.14465 1.16345 1.17303 1.18042 1.20380 1.22286 1.22732 1.23541 1.25900 1.28539 1.31293 1.31992 1.32458 1.33047 1.34889 1.35756 1.37141 1.39010 1.39638 1.40311 1.42109 1.43860 1.45293 1.46357 1.48254 1.48428 1.49684 1.49845 1.50530 1.51167 1.51877 1.52656 1.53082 1.53505 1.54540 1.55108 1.55860 1.56536 1.57106 1.57435 1.58226 1.58530 1.59050 1.59403 1.59912 1.60333 1.61455 1.61891 1.62589 1.63312 1.63890 1.64740 1.66478 1.67009 1.67751 1.68769 1.69735 1.71255 1.72031 1.72926 1.73494 1.74275 1.74680 1.75040 1.75982 1.77286 1.77728 1.78639 1.79235 1.80034 1.80804 1.81745 1.83217 1.83946 1.84535 1.85088 1.85947 1.87894 1.88731 1.89103 1.90432 1.90657 1.91958 1.92753 1.92820 1.93250 1.94600 1.96262 1.96413 1.97345 1.98441 1.98837 2.00708 2.01584 2.02254 2.05105 2.05369 2.07047 2.08068 2.09215 2.09674 2.10726 2.12036 2.12967 2.14222 2.16215 2.16944 2.18178 2.19452 2.20466 2.21072 2.22262 2.24908 2.25626 2.26532 2.29034 2.30357 2.33131 2.34077 2.34835 2.35612 2.37400 2.39640 2.40477 2.40609 2.42227 2.42335 2.44783 2.46272 2.47090 2.47467 2.49902 2.50313 2.51370 2.53535 2.54700 2.55578 2.56858 2.57521 2.58018 2.59641 2.60438 2.61781 2.62197 2.62813 2.64845 2.65196 2.65792 2.66122 2.67450 2.68165 2.69836 2.70121 2.70556 2.71121 2.71602 2.72555 2.73402 2.73662 2.74608 2.76262 2.76833 2.77154 2.77587 2.78150 2.78872 2.79333 2.81049 2.82350 2.83157 2.83450 2.84063 2.85226 2.86558 2.87584 2.88807 2.90663 2.90804 2.91894 2.92587 2.93650 2.94318 2.95592 2.95915 2.96974 2.99554 3.01871 3.04765 3.07331 3.08573 3.09527 3.11750 3.14656 3.16344 3.21267 3.22648 3.26087 3.27619 3.31368 3.31921 3.34140 3.34777 3.38571 3.40801 3.41342 3.44174 3.46243 3.49457 3.50744 3.53088 3.55272 3.58832 3.63411 3.64350 3.69575 3.70703 3.79380 3.80827 3.81873 3.82597 3.82811 3.83192 3.84308 3.86582 3.88893 3.96251 4.00688 4.03719 4.04933 4.06297 4.09792 4.13341 4.19089 4.21051 4.23759 4.25211 4.26261 4.31882 4.41717 4.83049 4.84562 4.86330 4.98708 5.08107 5.15741 5.27218 5.44466 5.79091 5.85478 23.56470 23.80453 23.81388 23.85794 23.91288 23.92131 23.92819 23.95326 23.97501 23.98960 23.99084 24.01004 24.01303 24.10927 24.12354 24.19144 24.19552 35.57371 49.99240 50.05206 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 32 33 34 35 36 37 38 39 40 41 O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.006025 -0.444164 0.237942 -0.056140 0.024010 -0.205211 -0.188410 -0.391275 0.341401 -0.821758 0.280551 -0.425053 -0.541232 0.178539 -0.019869 -0.207339 -0.422282 -0.106463 -0.412595 -0.424645 0.215509 0.178576 0.178119 0.182040 0.184923 0.178886 0.194138 0.177307 0.151202 0.158340 0.161006 0.154006 0.162115 0.157175 0.188650 0.163385 0.156747 0.166133 0.160722 0.163837 0.165152 -0.00000 2.34958122e+00 6.94626629e-01 -2.11164259e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.9720 1.7656 -5.3673 8.2213 -88.8066 -111.2873 -128.5231 1.2792 -9.8837 -0.0256 20.7324 -1.7483 -18.9841 1.2792 -9.8837 -0.0256 55.1281 -4.9060 -14.2960 5.0866 19.6609 11.6984 28.6274 2.8405 -5.7579 18.1933 -5904.4206 -1534.4978 -852.5034 43.4205 -108.9015 -17.2363 -33.2304 -21.0746 23.7849 -1277.5718 -1264.2638 -393.9471 -30.3950 -3.5706 28.6201 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -865.9658757 9.123E-9 8.042E-6 16.1891543,-1.2781394,-14.9110149,-1.1213468,-5.4259365,0.6485041 C01 [X(C17H21N1O2)] -2.4652549 0.6685782 1.9843372 -0.000004539 -0.000023358 -0.000009350 0.000002734 0.000003322 -0.000005037 0.000000398 -0.000031654 -0.000015586 -0.000013633 0.000006286 -0.000021605 -0.000007832 0.000018006 0.000014044 0.000014560 0.000020192 0.000006840 -0.000003696 -0.000002454 -0.000000386 0.000015549 0.000020452 0.000004381 -0.000011459 0.000004349 0.000004036 0.000014207 0.000019415 0.000000107 0.000000149 -0.000002065 0.000001211 -0.000006399 -0.000005136 0.000009240 0.000012989 0.000004651 0.000000531 -0.000007236 -0.000015310 -0.000002844 0.000001201 0.000000540 -0.000002532 0.000004331 -0.000005249 0.000006490 -0.000003181 0.000001755 0.000008828 0.000004335 -0.000000740 0.000004153 -0.000003079 -0.000000925 -0.000003217 0.000005613 0.000005306 0.000001008 0.000001491 -0.000013037 0.000002258 -0.000003785 0.000005923 -0.000001773 -0.000001586 -0.000000254 0.000000343 0.000000116 0.000001942 0.000001271 -0.000001241 -0.000005079 0.000006324 -0.000005128 -0.000006777 -0.000009310 -0.000002110 -0.000002898 -0.000010651 -0.000001741 -0.000005817 -0.000012138 -0.000000136 0.000004182 0.000005586 0.000000517 0.000007097 0.000005914 0.000003683 0.000009499 0.000005728 -0.000005951 -0.000003012 -0.000004141 -0.000005190 -0.000010227 -0.000002979 -0.000001368 0.000000323 -0.000005419 0.000003888 0.000003129 0.000008084 0.000004650 -0.000000575 -0.000007282 -0.000001947 -0.000001140 0.000008424 -0.000000918 -0.000004160 0.000008445 0.000000138 -0.000000441 0.000005619 0.000000732 0.000002269 -0.000005041 0.000000874 0.000001670 0.000000426 250.18739999999985 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;3;1;2;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nO0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1839,-1.3276,.2407;-1.2947,-.3721,-1.8438;-2.9773,.2815,-.4673;-1.2477,-1.3206,.3536;-1.8476,-.4005,-.7287;-3.5863,1.0746,-1.5524;-3.6279,.4033,.8515;.8979,-.1959,.5373;2.3009,-.2851,.2647;-1.694,-2.7557,.1088;3.1263,.847,.5538;-2.9877,2.4754,-1.652;-4.7863,-.5703,1.0454;.3576,.9576,1.0645;2.8944,-1.4521,-.2826;2.5411,2.0238,1.0957;1.1916,2.0683,1.3404;4.5184,.7607,.2851;4.2481,-1.5,-.5305;5.0684,-.3843,-.2436;-1.5216,-1.0146,1.362;-3.4571,.5338,-2.4896;-4.657,1.1281,-1.349;-2.8895,.2815,1.6415;-3.9857,1.4324,.9252;-1.2475,-3.4111,.859;-1.381,-3.0824,-.8852;-2.7799,-2.8302,.1798;-3.1221,3.0252,-.7165;-1.9194,2.4252,-1.8742;-3.4815,3.0355,-2.4508;-4.4358,-1.6044,1.048;-5.2761,-.3708,2.0025;-5.5304,-.458,.2524;-.6984,1.0389,1.2785;2.2705,-2.3076,-.506;3.1747,2.8775,1.3085;.7407,2.9638,1.7529;5.1425,1.6204,.5056;4.6895,-2.3971,-.9496;6.1329,-.4348,-.4432; Gaussian 16 GINC-BELVIS25 APULGAR Optimization napropamide CONF39 water EM64L-G16RevC.01 117 C1[X(C17H21NO2)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) 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 0 250.18739999999985 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;3;1;2;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nO0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1839,-1.3276,.2407;-1.2947,-.3721,-1.8438;-2.9773,.2815,-.4673;-1.2477,-1.3206,.3536;-1.8476,-.4005,-.7287;-3.5863,1.0746,-1.5524;-3.6279,.4033,.8515;.8979,-.1959,.5373;2.3009,-.2851,.2647;-1.694,-2.7557,.1088;3.1263,.847,.5538;-2.9877,2.4754,-1.652;-4.7863,-.5703,1.0454;.3576,.9576,1.0645;2.8944,-1.4521,-.2826;2.5411,2.0238,1.0957;1.1916,2.0683,1.3404;4.5184,.7607,.2851;4.2481,-1.5,-.5305;5.0684,-.3843,-.2436;-1.5215,-1.0146,1.362;-3.4571,.5338,-2.4896;-4.657,1.1281,-1.349;-2.8895,.2815,1.6415;-3.9857,1.4324,.9252;-1.2475,-3.4111,.859;-1.381,-3.0824,-.8852;-2.7799,-2.8302,.1798;-3.1221,3.0252,-.7165;-1.9194,2.4252,-1.8742;-3.4815,3.0355,-2.4508;-4.4358,-1.6044,1.048;-5.2761,-.3708,2.0025;-5.5304,-.458,.2524;-.6984,1.0389,1.2785;2.2705,-2.3076,-.506;3.1747,2.8775,1.3085;.7407,2.9638,1.7529;5.1425,1.6203,.5056;4.6895,-2.3971,-.9496;6.1329,-.4348,-.4432; Optimization napropamide CONF39 water Redundant internal coordinates found in file. (old form). 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/unknown_herbicides/napropamide/gaussian/water/CONF39/opt-b3lyp-pople.chk" 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 1 1 2 3 3 3 4 4 4 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 18 18 19 19 20 4 8 5 5 6 7 5 10 21 12 22 23 13 24 25 9 14 11 15 26 27 28 16 18 29 30 31 32 33 34 17 35 19 36 17 37 38 20 39 20 40 41 1.4361 1.3706 1.2449 1.3453 1.4756 1.4756 1.5419 1.5228 1.0889 1.5267 1.0897 1.0911 1.5255 1.0882 1.0921 1.432 1.3786 1.4306 1.419 1.0917 1.0921 1.0907 1.4216 1.4204 1.0934 1.0923 1.0935 1.0919 1.0935 1.0932 1.4161 1.0805 1.3771 1.0822 1.3722 1.0842 1.0842 1.3758 1.0849 1.4143 1.0841 1.0842 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 4 5 5 6 1 1 1 5 5 10 2 2 3 3 3 3 12 12 22 3 3 3 13 13 24 1 1 9 8 8 11 4 4 4 26 26 27 9 9 16 6 6 6 29 29 30 7 7 7 32 32 33 8 8 17 9 9 19 11 11 17 14 14 16 11 11 20 15 15 20 18 18 19 1 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 8 6 7 7 5 10 21 10 21 21 3 4 4 12 22 23 22 23 23 13 24 25 24 25 25 9 14 14 11 15 15 26 27 28 27 28 28 16 18 18 29 30 31 30 31 31 32 33 34 33 34 34 17 35 35 19 36 36 17 37 37 16 38 38 20 39 39 20 40 40 19 41 41 119.8853 118.4374 125.8557 115.5271 109.6097 105.9591 108.9581 109.604 112.6181 109.8714 122.37 118.0031 119.5273 112.2865 108.4688 107.1147 110.6608 110.601 107.5222 113.3135 109.9005 106.4081 110.5845 110.124 106.1893 114.6938 124.7141 120.5909 118.5258 122.3017 119.1723 109.6018 110.1312 110.2226 109.1821 108.7578 108.9167 119.6398 118.6312 121.7288 110.9392 110.7665 109.9076 108.5105 108.1753 108.4624 111.161 109.5678 111.0437 108.3353 108.5088 108.1328 119.9958 121.4508 118.5532 120.6099 119.255 120.135 119.9807 119.0804 120.9389 121.2666 118.4863 120.2471 121.0003 118.4969 120.5029 120.412 119.9124 119.6756 120.174 120.1296 119.6964 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 8 8 8 4 4 6 6 7 7 5 5 5 7 7 7 5 5 5 6 6 6 1 1 10 10 21 21 1 1 1 5 5 5 21 21 21 3 3 3 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 1 1 14 14 1 1 9 9 8 8 15 15 8 8 11 11 9 9 18 18 9 9 16 16 8 8 35 35 9 9 36 36 11 11 37 37 11 11 39 39 15 15 40 40 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 4 4 4 8 8 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 9 9 9 9 14 14 14 14 11 11 11 11 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 17 17 17 17 20 20 20 20 20 20 20 20 5 10 21 9 14 2 4 2 4 12 22 23 12 22 23 13 24 25 13 24 25 2 3 2 3 2 3 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 11 15 11 15 17 35 17 35 16 18 16 18 19 36 19 36 17 37 17 37 20 39 20 39 16 38 16 38 20 40 20 40 14 38 14 38 19 41 19 41 18 41 18 41 68.0425 -173.7713 -55.6039 -174.2686 6.1285 0.8528 -175.4445 -174.0401 9.6626 -85.9598 36.6498 152.4335 89.4544 -147.936 -32.1523 -98.2626 26.0124 140.5763 86.7137 -149.0113 -34.4475 36.2732 -147.2686 -79.6224 96.8357 157.7431 -25.7988 60.2822 -59.8516 179.9494 178.4723 58.3385 -61.8605 -57.2762 -177.41 62.391 -59.1042 61.4693 -178.6936 179.5337 -59.8928 59.9443 60.4886 -178.9378 -59.1008 65.1108 -175.1805 -55.7969 -58.7915 60.9172 -179.6992 -175.844 -56.1353 63.2483 -179.5176 0.6388 0.1031 -179.7404 179.6309 -0.2198 0.05 -179.8006 -0.1771 179.96 179.6715 -0.1915 -179.9786 0.1184 0.1788 -179.7241 0.0988 -179.8172 179.9573 0.0413 0.069 -179.9718 -179.7909 0.1682 -0.1338 179.8751 179.7211 -0.2699 -0.0399 -179.9529 179.8622 -0.0508 0.0577 -179.9514 179.9721 -0.037 0.0705 179.9968 -179.8878 0.0384 -0.0868 179.9866 179.8265 -0.1001 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00251 0.00260 0.00262 0.00283 0.00370 0.00554 0.00732 0.01054 0.01316 0.01416 0.01597 0.01676 0.01818 0.01905 0.02022 0.02131 0.02200 0.02294 0.02393 0.02436 0.02672 0.02740 0.02793 0.02974 0.03481 0.04249 0.04308 0.04342 0.04376 0.04401 0.04434 0.04449 0.04454 0.04470 0.04825 0.04965 0.05209 0.06727 0.07216 0.08161 0.08457 0.10825 0.11104 0.11537 0.11904 0.12095 0.12167 0.12175 0.12229 0.12289 0.12301 0.12333 0.12449 0.13379 0.13460 0.13600 0.14527 0.15993 0.16269 0.17621 0.18016 0.18497 0.18788 0.18958 0.19484 0.19793 0.19877 0.20017 0.22008 0.22416 0.22523 0.22639 0.24411 0.26253 0.27462 0.27622 0.28930 0.29346 0.29893 0.31093 0.32034 0.32768 0.33305 0.33370 0.33378 0.33443 0.33561 0.33685 0.33719 0.33981 0.34041 0.34238 0.34302 0.34563 0.34886 0.35146 0.35387 0.35591 0.35657 0.35714 0.35725 0.35792 0.36082 0.36273 0.37400 0.39099 0.39151 0.42587 0.44289 0.45773 0.46913 0.47764 0.49448 0.50480 0.54175 0.70583 0.84721 Angle between quadratic step and forces= 71.33 degrees. 1 2 0.00032421 0.00000008 0.00000004 0.00000001 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 2.71379 2.59001 2.35254 2.54223 2.78842 2.78853 2.91385 2.87767 2.05766 2.88501 2.05918 2.06193 2.88284 2.05648 2.06370 2.70613 2.60514 2.70335 2.68155 2.06295 2.06383 2.06117 2.68647 2.68419 2.06623 2.06420 2.06635 2.06340 2.06646 2.06593 2.67604 2.04186 2.60226 2.04501 2.59304 2.04893 2.04877 2.59991 2.05022 2.67256 2.04872 2.04889 2.09239 2.06712 2.19660 2.01633 1.91305 1.84934 1.90168 1.91295 1.96556 1.91762 2.13576 2.05954 2.08615 1.95977 1.89314 1.86950 1.93139 1.93035 1.87662 1.97769 1.91813 1.85717 1.93006 1.92203 1.85335 2.00178 2.17667 2.10471 2.06867 2.13457 2.07995 1.91291 1.92215 1.92375 1.90559 1.89818 1.90096 2.08811 2.07050 2.12457 1.93625 1.93324 1.91825 1.89387 1.88802 1.89303 1.94012 1.91232 1.93808 1.89081 1.89384 1.88727 2.09432 2.11972 2.06914 2.10504 2.08139 2.09675 2.09406 2.07834 2.11078 2.11650 2.06798 2.09871 2.11185 2.06816 2.10317 2.10159 2.09287 2.08873 2.09743 2.09666 2.08910 1.18756 -3.03288 -0.97047 -3.04156 0.10696 0.01488 -3.06208 -3.03757 0.16864 -1.50028 0.63966 2.66047 1.56127 -2.58197 -0.56116 -1.71501 0.45400 2.45352 1.51344 -2.60074 -0.60122 0.63309 -2.57032 -1.38967 1.69010 2.75314 -0.45027 1.05212 -1.04461 3.14071 3.11493 1.01820 -1.07967 -0.99966 -3.09639 1.08893 -1.03156 1.07284 -3.11879 3.13345 -1.04533 1.04622 1.05573 -3.12305 -1.03150 1.13640 -3.05748 -0.97384 -1.02610 1.06321 -3.13634 -3.06906 -0.97975 1.10389 -3.13317 0.01115 0.00180 -3.13706 3.13515 -0.00384 0.00087 -3.13811 -0.00309 3.14089 3.13586 -0.00334 -3.14122 0.00207 0.00312 -3.13678 0.00172 -3.13840 3.14085 0.00072 0.00120 -3.14110 -3.13794 0.00294 -0.00234 3.13941 3.13673 -0.00471 -0.00070 -3.14077 3.13919 -0.00089 0.00101 -3.14074 3.14111 -0.00065 0.00123 3.14154 -3.13963 0.00067 -0.00151 3.14136 3.13856 -0.00175 0.00001 0.00003 0.00000 -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 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -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 0.00000 -0.00001 0.00001 0.00001 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 0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00001 0.00001 0.00002 -0.00003 0.00006 0.00005 0.00004 -0.00001 -0.00006 -0.00007 -0.00001 0.00002 -0.00001 0.00005 0.00000 0.00002 -0.00001 -0.00002 -0.00004 0.00007 0.00007 -0.00004 -0.00003 -0.00002 -0.00004 -0.00001 0.00007 -0.00006 0.00001 0.00004 -0.00005 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00002 0.00001 0.00000 -0.00025 -0.00023 -0.00035 0.00024 0.00025 -0.00039 -0.00021 0.00050 0.00067 0.00034 0.00037 0.00029 -0.00046 -0.00042 -0.00051 -0.00060 -0.00052 -0.00055 0.00026 0.00034 0.00031 -0.00009 -0.00026 -0.00009 -0.00026 -0.00005 -0.00022 0.00034 0.00029 0.00032 0.00037 0.00032 0.00036 0.00041 0.00036 0.00040 -0.00030 -0.00028 -0.00032 -0.00033 -0.00031 -0.00035 -0.00028 -0.00027 -0.00030 0.00007 0.00011 0.00008 0.00001 0.00005 0.00002 0.00006 0.00010 0.00008 -0.00010 -0.00012 -0.00010 -0.00012 0.00010 0.00014 0.00010 0.00014 0.00003 0.00001 0.00005 0.00002 0.00001 -0.00000 -0.00000 -0.00002 0.00004 0.00005 0.00007 0.00008 -0.00002 -0.00003 -0.00004 -0.00005 -0.00003 -0.00004 -0.00006 -0.00008 -0.00002 -0.00002 -0.00001 -0.00001 -0.00005 -0.00003 -0.00005 -0.00004 -0.00000 0.00000 0.00000 0.00001 0.00002 0.00002 0.00003 0.00002 0.00004 0.00008 0.00001 -0.00002 0.00001 0.00004 -0.00003 -0.00003 0.00001 -0.00003 0.00001 0.00001 -0.00003 0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00001 -0.00000 0.00002 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00002 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00003 -0.00002 -0.00001 -0.00004 0.00003 -0.00002 -0.00002 0.00001 0.00007 -0.00008 0.00000 -0.00002 0.00001 0.00003 -0.00000 -0.00002 0.00001 0.00004 -0.00006 -0.00001 0.00002 0.00003 0.00006 -0.00005 -0.00005 0.00000 -0.00001 0.00001 0.00001 0.00002 -0.00003 0.00006 0.00005 0.00004 -0.00001 -0.00006 -0.00007 -0.00001 0.00002 -0.00001 0.00005 0.00000 0.00002 -0.00001 -0.00002 -0.00004 0.00007 0.00007 -0.00004 -0.00003 -0.00002 -0.00004 -0.00001 0.00007 -0.00006 0.00001 0.00004 -0.00005 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00002 0.00001 0.00000 -0.00025 -0.00023 -0.00035 0.00024 0.00025 -0.00039 -0.00021 0.00050 0.00067 0.00034 0.00037 0.00029 -0.00046 -0.00042 -0.00051 -0.00060 -0.00052 -0.00055 0.00026 0.00034 0.00031 -0.00009 -0.00026 -0.00009 -0.00026 -0.00005 -0.00022 0.00034 0.00029 0.00032 0.00037 0.00032 0.00036 0.00041 0.00036 0.00040 -0.00030 -0.00028 -0.00032 -0.00033 -0.00031 -0.00035 -0.00028 -0.00027 -0.00030 0.00007 0.00011 0.00008 0.00001 0.00005 0.00002 0.00006 0.00010 0.00008 -0.00010 -0.00012 -0.00010 -0.00012 0.00010 0.00014 0.00010 0.00014 0.00003 0.00001 0.00005 0.00002 0.00001 -0.00000 -0.00000 -0.00002 0.00004 0.00005 0.00007 0.00008 -0.00002 -0.00003 -0.00004 -0.00005 -0.00003 -0.00004 -0.00006 -0.00008 -0.00002 -0.00002 -0.00001 -0.00001 -0.00005 -0.00003 -0.00005 -0.00004 -0.00000 0.00000 0.00000 0.00001 0.00002 0.00002 0.00003 0.00002 2.71383 2.59009 2.35255 2.54221 2.78843 2.78857 2.91382 2.87764 2.05767 2.88499 2.05919 2.06194 2.88281 2.05648 2.06369 2.70612 2.60513 2.70336 2.68157 2.06295 2.06384 2.06119 2.68647 2.68420 2.06623 2.06420 2.06636 2.06340 2.06647 2.06595 2.67605 2.04186 2.60226 2.04501 2.59305 2.04893 2.04877 2.59990 2.05022 2.67257 2.04872 2.04889 2.09237 2.06710 2.19659 2.01629 1.91308 1.84931 1.90166 1.91296 1.96563 1.91754 2.13576 2.05952 2.08616 1.95980 1.89314 1.86948 1.93141 1.93039 1.87656 1.97768 1.91814 1.85720 1.93012 1.92198 1.85330 2.00179 2.17666 2.10472 2.06868 2.13459 2.07992 1.91297 1.92220 1.92378 1.90557 1.89812 1.90088 2.08810 2.07053 2.12456 1.93630 1.93324 1.91827 1.89385 1.88800 1.89299 1.94019 1.91238 1.93803 1.89077 1.89381 1.88724 2.09431 2.11978 2.06909 2.10505 2.08143 2.09670 2.09406 2.07836 2.11076 2.11650 2.06798 2.09871 2.11185 2.06816 2.10317 2.10160 2.09285 2.08873 2.09742 2.09667 2.08910 1.18731 -3.03311 -0.97082 -3.04132 0.10721 0.01450 -3.06229 -3.03708 0.16932 -1.49994 0.64003 2.66075 1.56082 -2.58239 -0.56167 -1.71561 0.45348 2.45296 1.51370 -2.60039 -0.60091 0.63299 -2.57058 -1.38977 1.68984 2.75309 -0.45049 1.05246 -1.04432 3.14103 3.11530 1.01852 -1.07931 -0.99925 -3.09603 1.08932 -1.03186 1.07256 -3.11911 3.13312 -1.04564 1.04588 1.05544 -3.12332 -1.03180 1.13647 -3.05737 -0.97376 -1.02609 1.06326 -3.13632 -3.06899 -0.97964 1.10397 -3.13327 0.01103 0.00170 -3.13718 3.13525 -0.00370 0.00098 -3.13797 -0.00306 3.14090 3.13590 -0.00332 -3.14121 0.00207 0.00312 -3.13679 0.00177 -3.13835 3.14091 0.00080 0.00118 -3.14113 -3.13799 0.00289 -0.00236 3.13937 3.13666 -0.00479 -0.00072 -3.14079 3.13918 -0.00090 0.00096 -3.14078 3.14105 -0.00069 0.00123 3.14154 -3.13963 0.00068 -0.00149 3.14138 3.13859 -0.00173 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000004 0.001563 0.000324 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.176048e-08 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 1 1 2 3 3 3 4 4 4 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 18 18 19 19 20 4 8 5 5 6 7 5 10 21 12 22 23 13 24 25 9 14 11 15 26 27 28 16 18 29 30 31 32 33 34 17 35 19 36 17 37 38 20 39 20 40 41 1.4361 1.3706 1.2449 1.3453 1.4756 1.4756 1.5419 1.5228 1.0889 1.5267 1.0897 1.0911 1.5255 1.0882 1.0921 1.432 1.3786 1.4306 1.419 1.0917 1.0921 1.0907 1.4216 1.4204 1.0934 1.0923 1.0935 1.0919 1.0935 1.0932 1.4161 1.0805 1.3771 1.0822 1.3722 1.0842 1.0842 1.3758 1.0849 1.4143 1.0841 1.0842 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 5 5 6 1 1 1 5 5 10 2 2 3 3 3 3 12 12 22 3 3 3 13 13 24 1 1 9 8 8 11 4 4 4 26 26 27 9 9 16 6 6 6 29 29 30 7 7 7 32 32 33 8 8 17 9 9 19 11 11 17 14 14 16 11 11 20 15 15 20 18 18 19 1 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 8 6 7 7 5 10 21 10 21 21 3 4 4 12 22 23 22 23 23 13 24 25 24 25 25 9 14 14 11 15 15 26 27 28 27 28 28 16 18 18 29 30 31 30 31 31 32 33 34 33 34 34 17 35 35 19 36 36 17 37 37 16 38 38 20 39 39 20 40 40 19 41 41 119.8853 118.4374 125.8557 115.5271 109.6097 105.9591 108.9581 109.604 112.6181 109.8714 122.37 118.0031 119.5273 112.2865 108.4688 107.1147 110.6608 110.601 107.5222 113.3135 109.9005 106.4081 110.5845 110.124 106.1893 114.6938 124.7141 120.5909 118.5258 122.3017 119.1723 109.6018 110.1312 110.2226 109.1821 108.7578 108.9167 119.6398 118.6312 121.7288 110.9392 110.7665 109.9076 108.5105 108.1753 108.4624 111.161 109.5678 111.0437 108.3353 108.5088 108.1328 119.9958 121.4508 118.5532 120.6099 119.255 120.135 119.9807 119.0804 120.9389 121.2666 118.4863 120.2471 121.0003 118.4969 120.5029 120.412 119.9124 119.6756 120.174 120.1296 119.6964 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 4 4 6 6 7 7 5 5 5 7 7 7 5 5 5 6 6 6 1 1 10 10 21 21 1 1 1 5 5 5 21 21 21 3 3 3 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 1 1 14 14 1 1 9 9 8 8 15 15 8 8 11 11 9 9 18 18 9 9 16 16 8 8 35 35 9 9 36 36 11 11 37 37 11 11 39 39 15 15 40 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 4 4 4 8 8 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 9 9 9 9 14 14 14 14 11 11 11 11 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 17 17 17 17 20 20 20 20 20 20 20 5 10 21 9 14 2 4 2 4 12 22 23 12 22 23 13 24 25 13 24 25 2 3 2 3 2 3 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 11 15 11 15 17 35 17 35 16 18 16 18 19 36 19 36 17 37 17 37 20 39 20 39 16 38 16 38 20 40 20 40 14 38 14 38 19 41 19 41 18 41 18 68.0425 -173.7713 -55.6039 -174.2686 6.1285 0.8528 -175.4445 -174.0401 9.6626 -85.9598 36.6498 152.4335 89.4544 -147.936 -32.1523 -98.2626 26.0124 140.5763 86.7137 -149.0113 -34.4475 36.2732 -147.2686 -79.6224 96.8357 157.7431 -25.7988 60.2822 -59.8516 179.9494 178.4723 58.3385 -61.8605 -57.2762 -177.41 62.391 -59.1042 61.4693 -178.6936 179.5337 -59.8928 59.9443 60.4886 -178.9378 -59.1008 65.1108 -175.1805 -55.7969 -58.7915 60.9172 -179.6992 -175.844 -56.1353 63.2483 -179.5176 0.6388 0.1031 -179.7404 179.6309 -0.2198 0.05 -179.8006 -0.1771 179.96 179.6715 -0.1915 -179.9786 0.1184 0.1788 -179.7241 0.0988 -179.8172 179.9573 0.0413 0.069 -179.9718 -179.7909 0.1682 -0.1338 179.8751 179.7211 -0.2699 -0.0399 -179.9529 179.8622 -0.0508 0.0577 -179.9514 179.9721 -0.037 0.0705 179.9968 -179.8878 0.0384 -0.0868 179.9866 179.8265 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 586 A 566 A 566 888 586 73 73 1555.0605208509 41 41 41 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0416272201 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 2.728456 0.000000 3.617173 2.269998 0.000000 1.436077 2.393730 2.496406 0.000000 2.434383 1.244910 1.345291 1.541942 0.000000 4.816697 2.725642 1.475566 3.852084 2.424390 0.000000 4.230749 3.648235 1.475629 2.980782 2.512544 2.496281 0.000000 1.370576 3.241605 4.031650 2.429448 3.030202 5.107753 4.576125 0.000000 2.359889 4.169151 5.358757 3.697667 4.267319 6.309522 5.997450 1.432024 0.000000 2.363002 3.107041 3.347209 1.522795 2.504421 4.583857 3.777685 3.668059 4.699811 0.000000 3.672146 5.174956 6.214216 4.885746 5.285890 7.039001 6.775372 2.460445 1.430551 6.034388 0.000000 5.301361 3.318347 2.493329 4.632409 3.228528 1.526683 3.312301 5.198690 6.266028 5.669143 6.700597 0.000000 5.091578 4.536267 2.507299 3.682836 3.436932 3.300672 1.525534 5.719141 7.135790 3.900696 8.053587 4.448324 0.000000 2.435362 3.599519 3.731623 2.876187 3.150061 4.734624 4.029524 1.378583 2.441415 4.348747 2.817633 4.568803 5.366050 0.000000 2.763310 4.599138 6.125022 4.192696 4.877572 7.070761 6.875243 2.497213 1.419016 4.786058 2.457448 7.204086 7.844353 3.749210 0.000000 4.185544 5.393887 5.994209 5.107838 5.335320 6.742288 6.382965 2.817571 2.465561 6.461727 1.421618 6.190357 7.773166 2.430074 3.755793 0.000000 3.709018 4.719821 4.882648 4.290504 4.428655 5.673189 5.122451 2.420287 2.815314 5.754583 2.419388 5.156246 6.541010 1.416098 4.233961 1.372177 0.000000 4.811521 6.293482 7.548596 6.130606 6.549952 8.316357 8.173844 3.753237 2.451807 7.140803 1.420410 7.939389 9.430139 4.237792 2.802863 2.482426 3.727086 0.000000 4.140276 5.806839 7.442027 5.569319 6.197173 8.309655 8.219733 3.750277 2.428965 6.106920 2.818232 8.331728 9.217804 4.870313 1.377056 4.239744 5.057172 2.418461 0.000000 4.998252 6.561271 8.076294 6.412976 6.932981 8.873871 8.800325 4.247149 2.815523 7.174869 2.433809 8.663826 9.940386 5.069867 2.422420 3.738947 4.853192 1.375811 1.414256 0.000000 2.064938 3.277421 2.673163 1.088868 2.203324 4.137903 2.589964 2.684106 4.043236 2.152153 5.071683 4.838849 3.310018 2.740345 4.732510 5.080146 4.106856 6.386943 6.091479 6.811971 0.000000 4.916941 2.431777 2.093655 4.050106 2.562065 1.089671 3.348009 5.353524 6.435155 4.547625 7.259587 2.166122 3.934711 5.230988 7.011094 7.145088 6.215668 8.447434 8.206324 8.864063 4.580270 0.000000 5.656172 3.714870 2.077372 4.529686 3.257972 1.091128 2.535099 6.013963 7.281032 5.097927 8.017445 2.166466 2.938499 5.567777 8.050934 7.654443 6.505628 9.327012 9.320781 9.904162 4.666069 1.758944 0.000000 3.741302 3.888160 2.110679 2.630777 2.677457 3.363930 1.088240 3.973862 5.399712 3.606005 6.139463 3.958555 2.163076 3.366523 6.337235 5.729245 4.465267 7.546297 7.670487 8.205168 1.905086 4.177553 3.575503 0.000000 5.047012 4.262032 2.068935 3.924604 3.265998 2.534989 1.092062 5.162546 6.550430 4.843453 7.145793 2.953936 2.160144 4.371438 7.557448 6.555772 5.232787 8.554643 8.860813 9.308277 3.500170 3.570371 2.390611 1.743433 0.000000 2.602368 4.067285 4.288045 2.150824 3.456121 5.604174 4.496262 3.878667 4.766192 1.091667 6.111891 6.632128 4.541851 4.658806 4.721877 6.629285 6.017065 7.139963 5.982003 7.089984 2.464019 5.626515 6.091400 4.116346 5.564403 0.000000 2.606910 2.876140 3.746903 2.157877 2.726706 4.752842 4.496122 3.943190 4.764835 1.092131 6.150346 5.836056 4.651269 4.811017 4.615157 6.736432 6.172637 7.137350 5.857983 7.020403 3.057040 4.467818 5.355041 4.469459 5.517802 1.779877 0.000000 3.323522 3.513199 3.184426 2.157977 2.756428 4.347173 3.409629 4.538021 5.683271 1.090725 6.967445 5.616773 3.143561 4.997405 5.857514 7.260344 6.412111 8.134559 7.187944 8.231507 2.505468 4.347434 4.639931 3.439683 4.492146 1.774037 1.776176 0.000000 5.549180 4.018983 2.758770 4.852246 3.655188 2.172422 3.096619 5.301713 6.428865 6.011672 6.738069 1.093404 4.336065 4.422166 7.512181 6.029824 4.873940 8.031783 8.650571 8.884451 4.816907 3.076288 2.520856 3.625219 2.444954 6.886458 6.353248 5.933479 0.000000 4.793771 2.866374 2.773762 4.409613 3.049916 2.169444 3.799600 4.541170 5.452629 5.552057 5.817620 1.092325 5.071147 3.996810 6.382665 5.373713 4.487717 6.991292 7.433029 7.705910 4.739623 2.514136 3.074519 4.230471 3.618290 6.479560 5.621581 5.707751 1.773999 0.000000 6.302112 4.094218 3.431133 5.641776 4.176328 2.159465 4.225543 6.208855 7.199786 6.579160 7.581613 1.093467 5.189178 5.604822 8.092696 7.062073 6.094872 8.755529 9.165442 9.469346 5.897698 2.502175 2.496698 4.968094 3.771079 7.583206 6.655295 6.466719 1.771180 1.773514 0.000000 4.697912 4.443771 2.824944 3.275205 3.362294 3.828934 2.173049 5.540171 6.909262 3.118473 7.964927 5.102172 1.091907 5.435181 7.451538 7.864049 6.726266 9.292705 8.826818 9.668879 2.989894 4.247811 3.641613 2.510052 3.072473 3.669537 3.905591 2.235674 5.125685 5.577589 5.889036 0.000000 5.816510 5.535838 3.436611 4.455287 4.383557 4.193112 2.154180 6.347942 7.774262 4.701670 8.612980 5.166551 1.093526 5.863727 8.552678 8.225867 6.944012 10.008160 9.919792 10.585589 3.862860 4.930109 3.723282 2.500386 2.465199 5.175110 5.555570 3.949977 4.854400 5.840738 5.886839 1.771803 0.000000 5.780153 4.726783 2.753810 4.369900 3.811742 3.063628 2.172596 6.439973 7.833258 4.474161 8.759754 4.324048 1.093246 6.110008 8.500097 8.486418 7.263050 10.122530 9.864983 10.610685 4.196682 3.577823 2.417303 3.074270 2.532243 5.237624 5.039828 3.632891 4.344117 5.086755 4.869256 1.773511 1.770623 0.000000 2.730571 3.477842 2.968999 2.593169 2.724256 4.044227 3.027977 2.149977 3.431716 4.093802 3.897513 3.986491 4.399436 1.080507 4.642216 3.390782 2.153029 5.317847 5.846915 6.131737 2.214003 4.697263 4.752082 2.346561 3.329628 4.503418 4.704599 4.528808 3.714817 3.654055 5.063581 4.583565 4.844300 5.161618 0.000000 2.423189 4.271622 5.851892 3.753777 4.543696 6.843731 6.631994 2.726147 2.164626 4.036884 3.436165 7.199960 7.431260 4.097260 1.082172 4.625971 4.870504 3.885025 2.136274 3.405347 4.420529 6.694297 7.778510 6.159622 7.428111 3.931549 3.751975 5.123477 7.587116 6.467356 8.088111 6.919833 8.185103 8.053002 4.816464 0.000000 5.269494 6.361801 6.909346 6.171942 6.333913 7.559541 7.252998 3.901816 3.443095 7.541690 2.166779 6.848398 8.679486 3.417808 4.621196 1.084247 2.142024 2.708158 4.867945 4.078539 6.099682 7.993691 8.453243 6.604830 7.314830 7.700935 7.815813 8.325181 6.616060 6.023577 7.646080 8.836016 9.080133 9.381868 4.287388 5.567365 0.000000 4.583928 5.311025 5.093791 4.926159 4.916868 5.763432 5.143261 3.389080 3.899248 6.429892 3.407361 5.072680 6.598280 2.155282 5.318025 2.134722 1.084162 4.612995 6.118931 5.824496 4.593259 6.443974 6.490437 4.514933 5.036768 6.737290 6.929446 6.959801 4.585064 4.530088 5.958448 6.939831 6.883533 7.299743 2.449650 5.935538 2.475749 0.000000 5.774734 7.136287 8.286678 7.036052 7.380218 8.984692 8.861188 4.616918 3.429724 8.126830 2.159892 8.454876 10.181875 4.862777 3.887782 2.697813 4.062839 1.084929 3.407344 2.141312 7.217053 9.170814 9.985512 8.221608 9.139775 8.140766 8.161209 9.092703 8.471752 7.495349 9.225833 10.121113 10.712260 10.876302 5.920383 4.969946 2.469291 4.768283 0.000000 4.781332 6.380549 8.135589 6.173145 6.838764 8.994748 8.959144 4.629538 3.411854 6.480640 3.902320 9.120002 9.854365 5.837520 2.135553 5.323859 6.117141 3.394920 1.084133 2.166482 6.769967 8.793692 9.997200 8.445729 9.666460 6.288648 6.109378 7.566728 9.512014 8.233291 9.926407 9.374993 10.589408 10.471501 6.767621 2.460981 5.934288 7.185844 4.296845 0.000000 6.054354 7.558790 9.138336 7.476136 7.985645 9.898068 9.881923 5.331373 3.899693 8.182468 3.417051 9.649621 11.021037 6.129117 3.398351 4.616677 5.819158 2.136804 2.166781 1.084226 7.885800 9.853626 10.940047 9.287755 10.380067 8.063776 7.978957 9.250101 9.884436 8.664073 10.416860 10.737302 11.668409 11.684075 7.197398 4.292986 4.773961 6.741594 2.470738 2.488128 0.000000 C17H21NO2 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 0 0 0 0 0 0 0 0 0 0 250.18739999999985 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;3;1;2;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nO0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2991,-1.3194,-.2745;1.3333,-.4853,1.7464;2.9405,.1869,.291;1.1221,-1.3401,-.4795;1.8129,-.4797,.5976;3.6375,.92,1.3653;3.5085,.3486,-1.0613;-1.0018,-.1605,-.4785;-2.3863,-.2291,-.1193;1.5467,-2.794,-.322;-3.1996,.9324,-.3086;3.082,2.3287,1.5595;4.6271,-.642,-1.3688;-.4672,1.0014,-.993;-2.9729,-1.4042,.4181;-2.6206,2.1171,-.8397;-1.2889,2.1412,-1.1695;-4.5734,.8665,.0462;-4.3088,-1.4317,.7512;-5.1173,-.2867,.563;1.3386,-.9988,-1.4906;3.5547,.3437,2.2864;4.6939,.9578,1.0951;2.7182,.2766,-1.806;3.8867,1.3716,-1.1167;1.0367,-3.4073,-1.0673;1.2896,-3.1546,.6763;2.6236,-2.89,-.4662;3.1703,2.9138,.64;2.0291,2.2935,1.8483;3.6399,2.8437,2.3464;4.2511,-1.6669,-1.3901;5.0597,-.4139,-2.3469;5.423,-.5797,-.6219;.5746,1.0677,-1.2716;-2.3579,-2.2822,.5661;-3.2447,2.9931,-.9766;-.8427,3.0427,-1.5741;-5.1883,1.7485,-.0987;-4.7451,-2.3353,1.1617;-6.1678,-.3214,.8291; 0.6691022 0.1923092 0.1740775 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 566 RedAO= T EigKep= 1.02D-06 NBF= 566 NBsUse= 563 1.00D-06 EigRej= 5.45D-07 NBFU= 563 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 585 582 583 584 585 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -865.965875680583 -865.965875681 1 8.620889961975e+02 -5.126033663392e+03 1.842947926249e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774170766 LenY= 3773826784 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 12695 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3774873600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 800000000 NMat= 123 IRICut= 307 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 3.58D-14 1.00D-09 XBig12= 3.11D+02 8.25D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 3.58D-14 1.00D-09 XBig12= 4.13D+01 1.38D+00. 123 vectors produced by pass 2 Test12= 3.58D-14 1.00D-09 XBig12= 3.54D-01 8.26D-02. 123 vectors produced by pass 3 Test12= 3.58D-14 1.00D-09 XBig12= 1.31D-03 3.11D-03. 123 vectors produced by pass 4 Test12= 3.58D-14 1.00D-09 XBig12= 2.70D-06 9.76D-05. 104 vectors produced by pass 5 Test12= 3.58D-14 1.00D-09 XBig12= 3.96D-09 3.29D-06. 33 vectors produced by pass 6 Test12= 3.58D-14 1.00D-09 XBig12= 4.54D-12 1.70D-07. 3 vectors produced by pass 7 Test12= 3.58D-14 1.00D-09 XBig12= 5.33D-15 6.01D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 755 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 325.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 388.649 21.084 336.779 -47.925 -38.759 251.040 393.286 21.923 351.238 -52.601 -46.409 258.116 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT88481.400S 2023-05-30T20:30:37.000 -19.16181 -19.09819 -14.35177 -10.27990 -10.24327 -10.24233 -10.20458 -10.19934 -10.18967 -10.18915 -10.17808 -10.17724 -10.17686 -10.17622 -10.17564 -10.17413 -10.17074 -10.16405 -10.15647 -10.15526 -1.08029 -1.04193 -0.94214 -0.87987 -0.82761 -0.80006 -0.76997 -0.76171 -0.74827 -0.74366 -0.71798 -0.66532 -0.64506 -0.63810 -0.62531 -0.61499 -0.59123 -0.54839 -0.53257 -0.52536 -0.51676 -0.50563 -0.49053 -0.47850 -0.46269 -0.45366 -0.44747 -0.43742 -0.43289 -0.43179 -0.42503 -0.41755 -0.40820 -0.40102 -0.39653 -0.39086 -0.38682 -0.37866 -0.37557 -0.37073 -0.36823 -0.35709 -0.35488 -0.34437 -0.34305 -0.34223 -0.33141 -0.32539 -0.27922 -0.26948 -0.25547 -0.25433 -0.21521 -0.04756 -0.02612 -0.00019 0.00557 0.01494 0.01528 0.01605 0.02464 0.02840 0.03106 0.03883 0.04422 0.04601 0.04825 0.05189 0.05684 0.06410 0.06874 0.07092 0.07276 0.07428 0.07980 0.08209 0.08322 0.08749 0.09245 0.09436 0.09721 0.09973 0.10348 0.10575 0.11525 0.11577 0.11998 0.12107 0.12566 0.13034 0.13484 0.13720 0.14273 0.14372 0.14586 0.15300 0.15865 0.15899 0.16163 0.16587 0.16853 0.17047 0.17354 0.17885 0.18051 0.18278 0.18875 0.18969 0.19097 0.19602 0.19873 0.20130 0.20307 0.20559 0.20901 0.21180 0.21319 0.21619 0.22076 0.22260 0.22390 0.22602 0.22855 0.23090 0.23594 0.23780 0.23900 0.24319 0.24969 0.25165 0.25260 0.25608 0.25722 0.26156 0.26929 0.26963 0.27238 0.27660 0.27916 0.28374 0.28567 0.28946 0.29313 0.29692 0.30141 0.30890 0.31214 0.31290 0.31986 0.32590 0.32829 0.33061 0.33442 0.33736 0.34783 0.34864 0.35384 0.35782 0.36168 0.36517 0.37185 0.37417 0.38294 0.38590 0.38963 0.39163 0.40813 0.41195 0.42478 0.43100 0.43914 0.44297 0.44921 0.45859 0.46508 0.47733 0.48354 0.48805 0.49174 0.50334 0.50834 0.51774 0.52681 0.53764 0.53975 0.54415 0.54997 0.55283 0.56064 0.56659 0.57299 0.57428 0.57619 0.58304 0.58470 0.59231 0.59602 0.60298 0.60702 0.60875 0.61647 0.62248 0.62615 0.63394 0.64143 0.65131 0.65770 0.65796 0.66003 0.67010 0.67194 0.67863 0.68218 0.68586 0.69329 0.70151 0.71374 0.71413 0.71850 0.72033 0.72157 0.72486 0.73233 0.73364 0.73920 0.74436 0.75217 0.75953 0.76196 0.76480 0.77055 0.77308 0.78611 0.79889 0.80223 0.80576 0.81329 0.82032 0.82983 0.84098 0.84510 0.84650 0.87285 0.87711 0.88862 0.89547 0.90180 0.91163 0.92148 0.92813 0.93338 0.94448 0.95646 0.96104 0.97809 0.98377 0.98938 0.99824 1.00279 1.01492 1.02500 1.03728 1.04522 1.05004 1.05778 1.06512 1.07020 1.08241 1.08883 1.10620 1.10970 1.11362 1.12298 1.13535 1.14465 1.16345 1.17303 1.18042 1.20380 1.22286 1.22732 1.23541 1.25900 1.28539 1.31293 1.31992 1.32458 1.33047 1.34889 1.35756 1.37141 1.39010 1.39638 1.40311 1.42109 1.43860 1.45293 1.46357 1.48254 1.48428 1.49684 1.49845 1.50530 1.51167 1.51877 1.52656 1.53082 1.53505 1.54540 1.55108 1.55860 1.56536 1.57106 1.57435 1.58226 1.58530 1.59050 1.59403 1.59912 1.60333 1.61455 1.61891 1.62589 1.63312 1.63890 1.64740 1.66478 1.67009 1.67751 1.68769 1.69735 1.71255 1.72031 1.72926 1.73494 1.74275 1.74680 1.75040 1.75982 1.77286 1.77728 1.78639 1.79235 1.80034 1.80804 1.81745 1.83217 1.83946 1.84535 1.85088 1.85947 1.87894 1.88731 1.89103 1.90432 1.90657 1.91958 1.92753 1.92820 1.93250 1.94600 1.96262 1.96413 1.97345 1.98441 1.98837 2.00708 2.01584 2.02254 2.05105 2.05369 2.07047 2.08068 2.09215 2.09674 2.10726 2.12036 2.12967 2.14222 2.16215 2.16944 2.18178 2.19452 2.20466 2.21072 2.22262 2.24908 2.25626 2.26532 2.29034 2.30358 2.33132 2.34077 2.34835 2.35612 2.37400 2.39640 2.40477 2.40609 2.42227 2.42335 2.44783 2.46272 2.47090 2.47467 2.49902 2.50313 2.51370 2.53535 2.54701 2.55578 2.56858 2.57521 2.58018 2.59641 2.60438 2.61781 2.62197 2.62813 2.64845 2.65196 2.65792 2.66122 2.67450 2.68165 2.69836 2.70121 2.70556 2.71121 2.71602 2.72555 2.73402 2.73662 2.74608 2.76262 2.76833 2.77154 2.77587 2.78150 2.78872 2.79333 2.81049 2.82350 2.83157 2.83450 2.84063 2.85226 2.86558 2.87584 2.88807 2.90663 2.90804 2.91894 2.92587 2.93650 2.94318 2.95592 2.95915 2.96974 2.99554 3.01871 3.04765 3.07331 3.08573 3.09527 3.11750 3.14656 3.16344 3.21267 3.22648 3.26087 3.27619 3.31368 3.31921 3.34140 3.34777 3.38571 3.40801 3.41342 3.44174 3.46243 3.49457 3.50744 3.53088 3.55272 3.58832 3.63411 3.64350 3.69575 3.70703 3.79380 3.80827 3.81873 3.82597 3.82811 3.83192 3.84308 3.86582 3.88893 3.96251 4.00688 4.03719 4.04933 4.06297 4.09792 4.13341 4.19089 4.21051 4.23759 4.25211 4.26261 4.31882 4.41717 4.83049 4.84562 4.86330 4.98708 5.08107 5.15741 5.27218 5.44466 5.79091 5.85478 23.56470 23.80453 23.81388 23.85794 23.91288 23.92131 23.92819 23.95326 23.97501 23.98960 23.99084 24.01004 24.01303 24.10927 24.12354 24.19144 24.19552 35.57371 49.99240 50.05206 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 32 33 34 35 36 37 38 39 40 41 O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.006025 -0.444164 0.237942 -0.056140 0.024010 -0.205211 -0.188410 -0.391274 0.341402 -0.821758 0.280551 -0.425053 -0.541232 0.178538 -0.019869 -0.207339 -0.422282 -0.106463 -0.412594 -0.424644 0.215509 0.178576 0.178119 0.182040 0.184923 0.178886 0.194138 0.177307 0.151202 0.158340 0.161006 0.154006 0.162115 0.157175 0.188650 0.163385 0.156747 0.166133 0.160722 0.163837 0.165152 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O N C C C C C C C C C C C C C C C C C 0.006025 -0.444164 0.237942 0.159369 0.024010 0.151484 0.178553 -0.391274 0.341402 -0.271428 0.280551 0.045495 -0.067936 0.367188 0.143516 -0.050592 -0.256149 0.054259 -0.248757 -0.259492 -0.00000 2.34958067e+00 6.94623424e-01 -2.11164184e+00 3.88649420e+02 2.10843407e+01 3.36779438e+02 -4.79249212e+01 -3.87593729e+01 2.51040367e+02 -4.9479 -0.0006 -0.0001 0.0005 4.4858 13.1665 22.7432 37.9601 50.9309 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.8609 37.8881 50.9195 67.6174 86.4878 103.4682 125.5773 132.5526 148.9024 177.7472 201.6035 216.2444 223.6792 238.0818 247.5967 257.2503 313.2540 329.6538 357.7059 388.3743 407.8766 428.8489 466.2296 475.1333 492.2430 516.0896 536.0761 562.5700 583.9180 620.6933 631.7459 648.1908 738.8264 740.3123 757.2074 761.3235 784.1511 798.2235 799.8480 802.7937 808.1353 856.2962 873.3473 890.3026 896.9372 942.0037 962.1864 978.6727 987.5483 1004.9518 1015.6447 1031.5419 1043.6436 1085.9033 1092.4865 1097.8107 1100.6155 1113.5892 1113.9681 1138.3957 1164.9443 1177.3349 1182.6062 1200.4673 1226.8117 1233.1414 1258.9129 1287.3784 1301.4312 1333.5511 1359.8605 1373.4262 1381.2693 1385.2868 1397.1520 1397.7037 1401.8525 1404.3883 1408.3098 1422.6629 1467.3029 1468.3401 1472.4526 1474.1344 1475.4861 1476.7535 1480.0402 1489.1611 1492.1192 1504.9033 1528.0718 1539.5814 1601.5320 1608.3308 1631.2827 1660.8080 3029.7878 3031.9252 3044.3460 3066.9820 3073.8276 3092.5674 3094.8537 3100.4637 3102.1749 3106.7593 3120.5201 3123.8424 3128.5546 3134.6175 3164.9874 3170.4749 3175.0595 3186.6883 3188.1303 3205.0634 3235.9244 5.0332 3.8111 3.8322 3.3150 3.4071 2.8678 4.6498 3.7825 3.4459 4.0041 2.3447 1.6625 1.0566 1.2157 2.0814 2.9363 3.3613 3.0547 4.5909 4.1930 3.5079 3.1557 2.8843 3.3239 5.4639 5.3957 4.5508 3.8422 3.2203 3.4820 5.6386 3.4775 2.2333 2.2876 4.2778 3.2627 1.6160 1.1835 4.7748 2.1257 1.1885 3.4463 1.5420 1.5404 2.5359 2.5599 2.2043 1.3373 1.3264 1.2991 2.6680 2.6961 2.3662 2.1576 2.1148 2.2805 2.1172 2.0955 2.0056 2.1405 1.3469 1.3959 1.5473 1.4782 2.8289 2.1064 1.8492 2.0172 1.4860 1.2286 1.4014 3.3283 1.2277 1.2308 1.2671 4.2837 1.3864 1.3044 1.2855 1.8329 1.7998 1.2337 1.0653 1.0407 1.0457 1.0674 1.0452 1.8917 1.3090 1.9317 1.2325 3.0481 5.5954 6.1356 4.8599 6.1950 1.0349 1.0352 1.0347 1.0676 1.0650 1.1024 1.1018 1.0913 1.1000 1.0983 1.1024 1.1061 1.1021 1.0965 1.0872 1.0873 1.0904 1.0959 1.0954 1.0941 1.0894 0.0012 0.0032 0.0059 0.0089 0.0150 0.0181 0.0432 0.0392 0.0450 0.0745 0.0561 0.0458 0.0311 0.0406 0.0752 0.1145 0.1943 0.1956 0.3461 0.3726 0.3438 0.3419 0.3694 0.4421 0.7800 0.8467 0.7705 0.7164 0.6469 0.7904 1.3259 0.8608 0.7183 0.7387 1.4451 1.1142 0.5855 0.4443 1.7998 0.8072 0.4573 1.4889 0.6930 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Gaussian 16 30-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 117 C1[X(C17H21NO2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 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 0 250.18739999999985 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oldchk=/home/apulgar/almacen/pesticidas/unknown_herbicides/napropamide/gaussian #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction napropamide CONF39 water Redundant internal coordinates found in file. (old form). 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 586 A 566 A 566 888 586 73 73 1555.0605208509 41 41 41 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0416272201 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.728456 0.000000 3.617173 2.269998 0.000000 1.436077 2.393730 2.496406 0.000000 2.434383 1.244910 1.345291 1.541942 0.000000 4.816697 2.725642 1.475566 3.852084 2.424390 0.000000 4.230749 3.648235 1.475629 2.980782 2.512544 2.496281 0.000000 1.370576 3.241605 4.031650 2.429448 3.030202 5.107753 4.576125 0.000000 2.359889 4.169151 5.358757 3.697667 4.267319 6.309522 5.997450 1.432024 0.000000 2.363002 3.107041 3.347209 1.522795 2.504421 4.583857 3.777685 3.668059 4.699811 0.000000 3.672146 5.174956 6.214216 4.885746 5.285890 7.039001 6.775372 2.460445 1.430551 6.034388 0.000000 5.301361 3.318347 2.493329 4.632409 3.228528 1.526683 3.312301 5.198690 6.266028 5.669143 6.700597 0.000000 5.091578 4.536267 2.507299 3.682836 3.436932 3.300672 1.525534 5.719141 7.135790 3.900696 8.053587 4.448324 0.000000 2.435362 3.599519 3.731623 2.876187 3.150061 4.734624 4.029524 1.378583 2.441415 4.348747 2.817633 4.568803 5.366050 0.000000 2.763310 4.599138 6.125022 4.192696 4.877572 7.070761 6.875243 2.497213 1.419016 4.786058 2.457448 7.204086 7.844353 3.749210 0.000000 4.185544 5.393887 5.994209 5.107838 5.335320 6.742288 6.382965 2.817571 2.465561 6.461727 1.421618 6.190357 7.773166 2.430074 3.755793 0.000000 3.709018 4.719821 4.882648 4.290504 4.428655 5.673189 5.122451 2.420287 2.815314 5.754583 2.419388 5.156246 6.541010 1.416098 4.233961 1.372177 0.000000 4.811521 6.293482 7.548596 6.130606 6.549952 8.316357 8.173844 3.753237 2.451807 7.140803 1.420410 7.939389 9.430139 4.237792 2.802863 2.482426 3.727086 0.000000 4.140276 5.806839 7.442027 5.569319 6.197173 8.309655 8.219733 3.750277 2.428965 6.106920 2.818232 8.331728 9.217804 4.870313 1.377056 4.239744 5.057172 2.418461 0.000000 4.998252 6.561271 8.076294 6.412976 6.932981 8.873871 8.800325 4.247149 2.815523 7.174869 2.433809 8.663826 9.940386 5.069867 2.422420 3.738947 4.853192 1.375811 1.414256 0.000000 2.064938 3.277421 2.673163 1.088868 2.203324 4.137903 2.589964 2.684106 4.043236 2.152153 5.071683 4.838849 3.310018 2.740345 4.732510 5.080146 4.106856 6.386943 6.091479 6.811971 0.000000 4.916941 2.431777 2.093655 4.050106 2.562065 1.089671 3.348009 5.353524 6.435155 4.547625 7.259587 2.166122 3.934711 5.230988 7.011094 7.145088 6.215668 8.447434 8.206324 8.864063 4.580270 0.000000 5.656172 3.714870 2.077372 4.529686 3.257972 1.091128 2.535099 6.013963 7.281032 5.097927 8.017445 2.166466 2.938499 5.567777 8.050934 7.654443 6.505628 9.327012 9.320781 9.904162 4.666069 1.758944 0.000000 3.741302 3.888160 2.110679 2.630777 2.677457 3.363930 1.088240 3.973862 5.399712 3.606005 6.139463 3.958555 2.163076 3.366523 6.337235 5.729245 4.465267 7.546297 7.670487 8.205168 1.905086 4.177553 3.575503 0.000000 5.047012 4.262032 2.068935 3.924604 3.265998 2.534989 1.092062 5.162546 6.550430 4.843453 7.145793 2.953936 2.160144 4.371438 7.557448 6.555772 5.232787 8.554643 8.860813 9.308277 3.500170 3.570371 2.390611 1.743433 0.000000 2.602368 4.067285 4.288045 2.150824 3.456121 5.604174 4.496262 3.878667 4.766192 1.091667 6.111891 6.632128 4.541851 4.658806 4.721877 6.629285 6.017065 7.139963 5.982003 7.089984 2.464019 5.626515 6.091400 4.116346 5.564403 0.000000 2.606910 2.876140 3.746903 2.157877 2.726706 4.752842 4.496122 3.943190 4.764835 1.092131 6.150346 5.836056 4.651269 4.811017 4.615157 6.736432 6.172637 7.137350 5.857983 7.020403 3.057040 4.467818 5.355041 4.469459 5.517802 1.779877 0.000000 3.323522 3.513199 3.184426 2.157977 2.756428 4.347173 3.409629 4.538021 5.683271 1.090725 6.967445 5.616773 3.143561 4.997405 5.857514 7.260344 6.412111 8.134559 7.187944 8.231507 2.505468 4.347434 4.639931 3.439683 4.492146 1.774037 1.776176 0.000000 5.549180 4.018983 2.758770 4.852246 3.655188 2.172422 3.096619 5.301713 6.428865 6.011672 6.738069 1.093404 4.336065 4.422166 7.512181 6.029824 4.873940 8.031783 8.650571 8.884451 4.816907 3.076288 2.520856 3.625219 2.444954 6.886458 6.353248 5.933479 0.000000 4.793771 2.866374 2.773762 4.409613 3.049916 2.169444 3.799600 4.541170 5.452629 5.552057 5.817620 1.092325 5.071147 3.996810 6.382665 5.373713 4.487717 6.991292 7.433029 7.705910 4.739623 2.514136 3.074519 4.230471 3.618290 6.479560 5.621581 5.707751 1.773999 0.000000 6.302112 4.094218 3.431133 5.641776 4.176328 2.159465 4.225543 6.208855 7.199786 6.579160 7.581613 1.093467 5.189178 5.604822 8.092696 7.062073 6.094872 8.755529 9.165442 9.469346 5.897698 2.502175 2.496698 4.968094 3.771079 7.583206 6.655295 6.466719 1.771180 1.773514 0.000000 4.697912 4.443771 2.824944 3.275205 3.362294 3.828934 2.173049 5.540171 6.909262 3.118473 7.964927 5.102172 1.091907 5.435181 7.451538 7.864049 6.726266 9.292705 8.826818 9.668879 2.989894 4.247811 3.641613 2.510052 3.072473 3.669537 3.905591 2.235674 5.125685 5.577589 5.889036 0.000000 5.816510 5.535838 3.436611 4.455287 4.383557 4.193112 2.154180 6.347942 7.774262 4.701670 8.612980 5.166551 1.093526 5.863727 8.552678 8.225867 6.944012 10.008160 9.919792 10.585589 3.862860 4.930109 3.723282 2.500386 2.465199 5.175110 5.555570 3.949977 4.854400 5.840738 5.886839 1.771803 0.000000 5.780153 4.726783 2.753810 4.369900 3.811742 3.063628 2.172596 6.439973 7.833258 4.474161 8.759754 4.324048 1.093246 6.110008 8.500097 8.486418 7.263050 10.122530 9.864983 10.610685 4.196682 3.577823 2.417303 3.074270 2.532243 5.237624 5.039828 3.632891 4.344117 5.086755 4.869256 1.773511 1.770623 0.000000 2.730571 3.477842 2.968999 2.593169 2.724256 4.044227 3.027977 2.149977 3.431716 4.093802 3.897513 3.986491 4.399436 1.080507 4.642216 3.390782 2.153029 5.317847 5.846915 6.131737 2.214003 4.697263 4.752082 2.346561 3.329628 4.503418 4.704599 4.528808 3.714817 3.654055 5.063581 4.583565 4.844300 5.161618 0.000000 2.423189 4.271622 5.851892 3.753777 4.543696 6.843731 6.631994 2.726147 2.164626 4.036884 3.436165 7.199960 7.431260 4.097260 1.082172 4.625971 4.870504 3.885025 2.136274 3.405347 4.420529 6.694297 7.778510 6.159622 7.428111 3.931549 3.751975 5.123477 7.587116 6.467356 8.088111 6.919833 8.185103 8.053002 4.816464 0.000000 5.269494 6.361801 6.909346 6.171942 6.333913 7.559541 7.252998 3.901816 3.443095 7.541690 2.166779 6.848398 8.679486 3.417808 4.621196 1.084247 2.142024 2.708158 4.867945 4.078539 6.099682 7.993691 8.453243 6.604830 7.314830 7.700935 7.815813 8.325181 6.616060 6.023577 7.646080 8.836016 9.080133 9.381868 4.287388 5.567365 0.000000 4.583928 5.311025 5.093791 4.926159 4.916868 5.763432 5.143261 3.389080 3.899248 6.429892 3.407361 5.072680 6.598280 2.155282 5.318025 2.134722 1.084162 4.612995 6.118931 5.824496 4.593259 6.443974 6.490437 4.514933 5.036768 6.737290 6.929446 6.959801 4.585064 4.530088 5.958448 6.939831 6.883533 7.299743 2.449650 5.935538 2.475749 0.000000 5.774734 7.136287 8.286678 7.036052 7.380218 8.984692 8.861188 4.616918 3.429724 8.126830 2.159892 8.454876 10.181875 4.862777 3.887782 2.697813 4.062839 1.084929 3.407344 2.141312 7.217053 9.170814 9.985512 8.221608 9.139775 8.140766 8.161209 9.092703 8.471752 7.495349 9.225833 10.121113 10.712260 10.876302 5.920383 4.969946 2.469291 4.768283 0.000000 4.781332 6.380549 8.135589 6.173145 6.838764 8.994748 8.959144 4.629538 3.411854 6.480640 3.902320 9.120002 9.854365 5.837520 2.135553 5.323859 6.117141 3.394920 1.084133 2.166482 6.769967 8.793692 9.997200 8.445729 9.666460 6.288648 6.109378 7.566728 9.512014 8.233291 9.926407 9.374993 10.589408 10.471501 6.767621 2.460981 5.934288 7.185844 4.296845 0.000000 6.054354 7.558790 9.138336 7.476136 7.985645 9.898068 9.881923 5.331373 3.899693 8.182468 3.417051 9.649621 11.021037 6.129117 3.398351 4.616677 5.819158 2.136804 2.166781 1.084226 7.885800 9.853626 10.940047 9.287755 10.380067 8.063776 7.978957 9.250101 9.884436 8.664073 10.416860 10.737302 11.668409 11.684075 7.197398 4.292986 4.773961 6.741594 2.470738 2.488128 0.000000 C17H21NO2 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 0 0 0 0 0 0 0 0 0 0 250.18739999999985 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;3;1;2;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nO0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2991,-1.3194,-.2745;1.3333,-.4853,1.7464;2.9405,.1869,.291;1.1221,-1.3401,-.4795;1.8129,-.4797,.5976;3.6375,.92,1.3653;3.5085,.3486,-1.0613;-1.0018,-.1605,-.4785;-2.3863,-.2291,-.1193;1.5467,-2.794,-.322;-3.1996,.9324,-.3086;3.082,2.3287,1.5595;4.6271,-.642,-1.3688;-.4672,1.0014,-.993;-2.9729,-1.4042,.4181;-2.6206,2.1171,-.8397;-1.2889,2.1412,-1.1695;-4.5734,.8665,.0462;-4.3088,-1.4317,.7512;-5.1173,-.2867,.563;1.3386,-.9988,-1.4906;3.5547,.3437,2.2864;4.6939,.9578,1.0951;2.7182,.2766,-1.806;3.8867,1.3716,-1.1167;1.0367,-3.4073,-1.0673;1.2896,-3.1546,.6763;2.6236,-2.89,-.4662;3.1703,2.9138,.64;2.0291,2.2935,1.8483;3.6399,2.8437,2.3464;4.2511,-1.6669,-1.3901;5.0597,-.4139,-2.3469;5.423,-.5797,-.6219;.5746,1.0677,-1.2716;-2.3579,-2.2822,.5661;-3.2447,2.9931,-.9766;-.8427,3.0427,-1.5741;-5.1883,1.7485,-.0987;-4.7451,-2.3353,1.1617;-6.1678,-.3214,.8291; 0.6691022 0.1923092 0.1740775 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 566 RedAO= T EigKep= 1.02D-06 NBF= 566 NBsUse= 563 1.00D-06 EigRej= 5.45D-07 NBFU= 563 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 585 582 583 584 585 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -865.965875680555 -865.965875681 1 8.620889996166e+02 -5.126033659525e+03 1.842947918963e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774170766 LenY= 3773826784 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT780.100S 2023-05-30T20:31:31.000 -19.16181 -19.09819 -14.35177 -10.27990 -10.24327 -10.24233 -10.20458 -10.19934 -10.18967 -10.18915 -10.17808 -10.17724 -10.17686 -10.17622 -10.17564 -10.17412 -10.17074 -10.16405 -10.15647 -10.15526 -1.08029 -1.04193 -0.94214 -0.87987 -0.82761 -0.80006 -0.76997 -0.76171 -0.74827 -0.74366 -0.71798 -0.66532 -0.64506 -0.63810 -0.62531 -0.61499 -0.59123 -0.54839 -0.53257 -0.52536 -0.51676 -0.50563 -0.49053 -0.47850 -0.46269 -0.45366 -0.44747 -0.43742 -0.43289 -0.43179 -0.42503 -0.41755 -0.40820 -0.40102 -0.39653 -0.39086 -0.38682 -0.37866 -0.37557 -0.37073 -0.36823 -0.35709 -0.35488 -0.34437 -0.34305 -0.34223 -0.33141 -0.32539 -0.27922 -0.26948 -0.25547 -0.25433 -0.21521 -0.04756 -0.02612 -0.00019 0.00557 0.01494 0.01528 0.01605 0.02464 0.02840 0.03106 0.03883 0.04422 0.04601 0.04825 0.05189 0.05684 0.06410 0.06874 0.07092 0.07276 0.07428 0.07980 0.08209 0.08322 0.08749 0.09245 0.09436 0.09721 0.09973 0.10348 0.10575 0.11525 0.11577 0.11998 0.12107 0.12566 0.13034 0.13484 0.13720 0.14273 0.14372 0.14586 0.15300 0.15865 0.15899 0.16163 0.16587 0.16853 0.17047 0.17354 0.17885 0.18051 0.18278 0.18875 0.18969 0.19097 0.19602 0.19873 0.20130 0.20307 0.20559 0.20901 0.21180 0.21319 0.21619 0.22076 0.22260 0.22390 0.22602 0.22855 0.23090 0.23594 0.23780 0.23900 0.24319 0.24969 0.25165 0.25260 0.25608 0.25722 0.26156 0.26929 0.26963 0.27238 0.27660 0.27916 0.28374 0.28567 0.28946 0.29313 0.29692 0.30141 0.30890 0.31214 0.31290 0.31986 0.32590 0.32829 0.33061 0.33442 0.33736 0.34783 0.34864 0.35384 0.35782 0.36168 0.36517 0.37185 0.37417 0.38294 0.38590 0.38963 0.39163 0.40813 0.41195 0.42478 0.43100 0.43914 0.44297 0.44921 0.45859 0.46508 0.47733 0.48354 0.48805 0.49174 0.50334 0.50834 0.51774 0.52681 0.53764 0.53975 0.54415 0.54997 0.55283 0.56064 0.56659 0.57299 0.57428 0.57619 0.58304 0.58470 0.59231 0.59602 0.60298 0.60702 0.60875 0.61647 0.62248 0.62615 0.63394 0.64143 0.65131 0.65770 0.65796 0.66003 0.67010 0.67194 0.67863 0.68218 0.68586 0.69329 0.70151 0.71374 0.71413 0.71850 0.72033 0.72157 0.72486 0.73233 0.73364 0.73920 0.74436 0.75217 0.75953 0.76196 0.76480 0.77055 0.77308 0.78611 0.79889 0.80223 0.80576 0.81329 0.82032 0.82983 0.84098 0.84510 0.84650 0.87285 0.87711 0.88862 0.89547 0.90180 0.91163 0.92148 0.92813 0.93338 0.94448 0.95646 0.96104 0.97809 0.98377 0.98938 0.99824 1.00279 1.01492 1.02500 1.03728 1.04522 1.05004 1.05778 1.06512 1.07020 1.08241 1.08883 1.10620 1.10970 1.11362 1.12298 1.13535 1.14465 1.16345 1.17303 1.18042 1.20380 1.22286 1.22732 1.23541 1.25900 1.28539 1.31293 1.31992 1.32458 1.33047 1.34889 1.35756 1.37141 1.39010 1.39638 1.40311 1.42109 1.43860 1.45293 1.46357 1.48254 1.48428 1.49684 1.49845 1.50530 1.51167 1.51877 1.52656 1.53082 1.53505 1.54540 1.55108 1.55860 1.56536 1.57106 1.57435 1.58226 1.58530 1.59050 1.59403 1.59912 1.60333 1.61455 1.61891 1.62589 1.63312 1.63890 1.64740 1.66478 1.67009 1.67751 1.68769 1.69735 1.71255 1.72031 1.72926 1.73494 1.74275 1.74680 1.75040 1.75982 1.77286 1.77728 1.78639 1.79235 1.80034 1.80804 1.81745 1.83217 1.83946 1.84535 1.85088 1.85947 1.87894 1.88731 1.89103 1.90432 1.90657 1.91958 1.92753 1.92820 1.93250 1.94600 1.96262 1.96413 1.97345 1.98441 1.98837 2.00708 2.01584 2.02254 2.05105 2.05369 2.07047 2.08068 2.09215 2.09674 2.10726 2.12036 2.12967 2.14222 2.16215 2.16944 2.18178 2.19452 2.20466 2.21072 2.22262 2.24908 2.25626 2.26532 2.29034 2.30357 2.33131 2.34077 2.34835 2.35612 2.37400 2.39640 2.40477 2.40609 2.42227 2.42335 2.44783 2.46272 2.47090 2.47467 2.49902 2.50313 2.51370 2.53535 2.54701 2.55578 2.56858 2.57521 2.58018 2.59641 2.60438 2.61781 2.62197 2.62813 2.64845 2.65196 2.65792 2.66122 2.67450 2.68165 2.69836 2.70121 2.70556 2.71121 2.71602 2.72555 2.73402 2.73662 2.74608 2.76262 2.76833 2.77154 2.77587 2.78150 2.78872 2.79333 2.81049 2.82350 2.83157 2.83450 2.84063 2.85226 2.86558 2.87584 2.88807 2.90663 2.90804 2.91894 2.92587 2.93650 2.94318 2.95592 2.95915 2.96974 2.99554 3.01871 3.04765 3.07331 3.08573 3.09527 3.11750 3.14656 3.16344 3.21267 3.22648 3.26087 3.27619 3.31368 3.31921 3.34140 3.34777 3.38571 3.40801 3.41342 3.44174 3.46243 3.49457 3.50744 3.53088 3.55272 3.58832 3.63411 3.64350 3.69575 3.70703 3.79380 3.80827 3.81873 3.82597 3.82811 3.83192 3.84308 3.86582 3.88893 3.96251 4.00688 4.03719 4.04933 4.06297 4.09792 4.13341 4.19089 4.21051 4.23759 4.25211 4.26261 4.31882 4.41717 4.83049 4.84562 4.86330 4.98708 5.08107 5.15741 5.27218 5.44466 5.79091 5.85478 23.56470 23.80453 23.81388 23.85794 23.91288 23.92131 23.92819 23.95326 23.97501 23.98960 23.99084 24.01004 24.01303 24.10927 24.12354 24.19144 24.19552 35.57371 49.99240 50.05206 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 32 33 34 35 36 37 38 39 40 41 O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.006025 -0.444164 0.237942 -0.056140 0.024010 -0.205211 -0.188409 -0.391275 0.341401 -0.821758 0.280551 -0.425053 -0.541232 0.178539 -0.019870 -0.207338 -0.422282 -0.106463 -0.412595 -0.424645 0.215509 0.178576 0.178119 0.182040 0.184923 0.178886 0.194138 0.177307 0.151202 0.158340 0.161006 0.154006 0.162115 0.157175 0.188650 0.163385 0.156747 0.166133 0.160722 0.163837 0.165152 -0.00000 5.9720 1.7656 -5.3673 8.2213 -88.8066 -111.2873 -128.5231 1.2791 -9.8837 -0.0256 20.7324 -1.7483 -18.9841 1.2791 -9.8837 -0.0256 55.1281 -4.9060 -14.2960 5.0866 19.6609 11.6984 28.6274 2.8405 -5.7579 18.1933 -5904.4206 -1534.4978 -852.5034 43.4204 -108.9015 -17.2363 -33.2304 -21.0746 23.7849 -1277.5717 -1264.2637 -393.9471 -30.3950 -3.5706 28.6201 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BELVIS25 APULGAR 2023-05-30T00:00:00.000 0 Wavefunction napropamide CONF39 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-865.9658757 RMSD=8.172e-09 Dipole=-2.4652549,0.6685806,1.9843381 Quadrupole=16.1891506,-1.2781375,-14.9110131,-1.1213362,-5.4259316,0.648507 PG=C01 [X(C17H21N1O2)] 0 0.1839340762 -1.3276016476 0.2407296872 0 -1.2947233326 -0.3721246733 -1.8437619867 0 -2.9772771814 0.2815481803 -0.4673110357 0 -1.2476863153 -1.3205546701 0.3535566231 0 -1.8475551991 -0.4005167642 -0.7286966132 0 -3.5863094407 1.0745573249 -1.5524427708 0 -3.6279235076 0.4032671041 0.8515236896 0 0.8979114598 -0.1958854608 0.5372656676 0 2.3009224361 -0.2850747463 0.264690261 0 -1.6940367669 -2.7557486707 0.1088228144 0 3.1263416307 0.8470038369 0.5537540852 0 -2.987656391 2.4754389073 -1.6519734519 0 -4.786291029 -0.5703039116 1.0454240215 0 0.3576000164 0.9576062781 1.0645333253 0 2.8943789566 -1.4520718161 -0.2826051268 0 2.5410790062 2.0237720153 1.0956794535 0 1.1916421489 2.0682738879 1.3404416614 0 4.5184325498 0.7606742154 0.2850641327 0 4.2480837062 -1.5000020232 -0.5305373733 0 5.0684126207 -0.3842840883 -0.243565566 0 -1.5215502543 -1.0146441838 1.3620458211 0 -3.4570931411 0.5337559374 -2.4895771661 0 -4.6569650759 1.1281462535 -1.349010609 0 -2.8894675172 0.2815190539 1.6415402131 0 -3.9857400857 1.4324142593 0.9251699568 0 -1.2474667531 -3.4111448797 0.8590012845 0 -1.3809559855 -3.0824434833 -0.8851600051 0 -2.7799029294 -2.8301835586 0.1797874982 0 -3.1221373055 3.0252229474 -0.7164605969 0 -1.9193554495 2.4251967847 -1.8741977106 0 -3.4815468929 3.0355108233 -2.4507607268 0 -4.4358194043 -1.6044333678 1.0479563581 0 -5.276131915 -0.3707524361 2.0025205583 0 -5.5304175889 -0.4579933256 0.2524247495 0 -0.6983780949 1.0389427056 1.278520368 0 2.2705112164 -2.307634495 -0.5059808447 0 3.1746721167 2.8774957999 1.3085360968 0 0.7406599398 2.9637545159 1.7529186957 0 5.1424625517 1.620350423 0.505550816 0 4.6895222906 -2.3971415792 -0.9496052579 0 6.1329099813 -0.4347607823 -0.443174218 Gaussian 16 30-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 117 C1[X(C17H21NO2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 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 0 250.18739999999985 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;3;1;2;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nO0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1839,-1.3276,.2407;-1.2947,-.3721,-1.8438;-2.9773,.2815,-.4673;-1.2477,-1.3206,.3536;-1.8476,-.4005,-.7287;-3.5863,1.0746,-1.5524;-3.6279,.4033,.8515;.8979,-.1959,.5373;2.3009,-.2851,.2647;-1.694,-2.7557,.1088;3.1263,.847,.5538;-2.9877,2.4754,-1.652;-4.7863,-.5703,1.0454;.3576,.9576,1.0645;2.8944,-1.4521,-.2826;2.5411,2.0238,1.0957;1.1916,2.0683,1.3404;4.5184,.7607,.2851;4.2481,-1.5,-.5305;5.0684,-.3843,-.2436;-1.5215,-1.0146,1.362;-3.4571,.5338,-2.4896;-4.657,1.1281,-1.349;-2.8895,.2815,1.6415;-3.9857,1.4324,.9252;-1.2475,-3.4111,.859;-1.381,-3.0824,-.8852;-2.7799,-2.8302,.1798;-3.1221,3.0252,-.7165;-1.9194,2.4252,-1.8742;-3.4815,3.0355,-2.4508;-4.4358,-1.6044,1.048;-5.2761,-.3708,2.0025;-5.5304,-.458,.2524;-.6984,1.0389,1.2785;2.2705,-2.3076,-.506;3.1747,2.8775,1.3085;.7407,2.9638,1.7529;5.1425,1.6203,.5056;4.6895,-2.3971,-.9496;6.1329,-.4348,-.4432; oldchk=/home/apulgar/almacen/pesticidas/unknown_herbicides/napropamide/gaussian #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum napropamide CONF39 water Redundant internal coordinates found in file. (old form). 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 586 A 566 A 566 888 586 73 73 1555.0605208509 41 41 41 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0416272201 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.728456 0.000000 3.617173 2.269998 0.000000 1.436077 2.393730 2.496406 0.000000 2.434383 1.244910 1.345291 1.541942 0.000000 4.816697 2.725642 1.475566 3.852084 2.424390 0.000000 4.230749 3.648235 1.475629 2.980782 2.512544 2.496281 0.000000 1.370576 3.241605 4.031650 2.429448 3.030202 5.107753 4.576125 0.000000 2.359889 4.169151 5.358757 3.697667 4.267319 6.309522 5.997450 1.432024 0.000000 2.363002 3.107041 3.347209 1.522795 2.504421 4.583857 3.777685 3.668059 4.699811 0.000000 3.672146 5.174956 6.214216 4.885746 5.285890 7.039001 6.775372 2.460445 1.430551 6.034388 0.000000 5.301361 3.318347 2.493329 4.632409 3.228528 1.526683 3.312301 5.198690 6.266028 5.669143 6.700597 0.000000 5.091578 4.536267 2.507299 3.682836 3.436932 3.300672 1.525534 5.719141 7.135790 3.900696 8.053587 4.448324 0.000000 2.435362 3.599519 3.731623 2.876187 3.150061 4.734624 4.029524 1.378583 2.441415 4.348747 2.817633 4.568803 5.366050 0.000000 2.763310 4.599138 6.125022 4.192696 4.877572 7.070761 6.875243 2.497213 1.419016 4.786058 2.457448 7.204086 7.844353 3.749210 0.000000 4.185544 5.393887 5.994209 5.107838 5.335320 6.742288 6.382965 2.817571 2.465561 6.461727 1.421618 6.190357 7.773166 2.430074 3.755793 0.000000 3.709018 4.719821 4.882648 4.290504 4.428655 5.673189 5.122451 2.420287 2.815314 5.754583 2.419388 5.156246 6.541010 1.416098 4.233961 1.372177 0.000000 4.811521 6.293482 7.548596 6.130606 6.549952 8.316357 8.173844 3.753237 2.451807 7.140803 1.420410 7.939389 9.430139 4.237792 2.802863 2.482426 3.727086 0.000000 4.140276 5.806839 7.442027 5.569319 6.197173 8.309655 8.219733 3.750277 2.428965 6.106920 2.818232 8.331728 9.217804 4.870313 1.377056 4.239744 5.057172 2.418461 0.000000 4.998252 6.561271 8.076294 6.412976 6.932981 8.873871 8.800325 4.247149 2.815523 7.174869 2.433809 8.663826 9.940386 5.069867 2.422420 3.738947 4.853192 1.375811 1.414256 0.000000 2.064938 3.277421 2.673163 1.088868 2.203324 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4.067285 4.288045 2.150824 3.456121 5.604174 4.496262 3.878667 4.766192 1.091667 6.111891 6.632128 4.541851 4.658806 4.721877 6.629285 6.017065 7.139963 5.982003 7.089984 2.464019 5.626515 6.091400 4.116346 5.564403 0.000000 2.606910 2.876140 3.746903 2.157877 2.726706 4.752842 4.496122 3.943190 4.764835 1.092131 6.150346 5.836056 4.651269 4.811017 4.615157 6.736432 6.172637 7.137350 5.857983 7.020403 3.057040 4.467818 5.355041 4.469459 5.517802 1.779877 0.000000 3.323522 3.513199 3.184426 2.157977 2.756428 4.347173 3.409629 4.538021 5.683271 1.090725 6.967445 5.616773 3.143561 4.997405 5.857514 7.260344 6.412111 8.134559 7.187944 8.231507 2.505468 4.347434 4.639931 3.439683 4.492146 1.774037 1.776176 0.000000 5.549180 4.018983 2.758770 4.852246 3.655188 2.172422 3.096619 5.301713 6.428865 6.011672 6.738069 1.093404 4.336065 4.422166 7.512181 6.029824 4.873940 8.031783 8.650571 8.884451 4.816907 3.076288 2.520856 3.625219 2.444954 6.886458 6.353248 5.933479 0.000000 4.793771 2.866374 2.773762 4.409613 3.049916 2.169444 3.799600 4.541170 5.452629 5.552057 5.817620 1.092325 5.071147 3.996810 6.382665 5.373713 4.487717 6.991292 7.433029 7.705910 4.739623 2.514136 3.074519 4.230471 3.618290 6.479560 5.621581 5.707751 1.773999 0.000000 6.302112 4.094218 3.431133 5.641776 4.176328 2.159465 4.225543 6.208855 7.199786 6.579160 7.581613 1.093467 5.189178 5.604822 8.092696 7.062073 6.094872 8.755529 9.165442 9.469346 5.897698 2.502175 2.496698 4.968094 3.771079 7.583206 6.655295 6.466719 1.771180 1.773514 0.000000 4.697912 4.443771 2.824944 3.275205 3.362294 3.828934 2.173049 5.540171 6.909262 3.118473 7.964927 5.102172 1.091907 5.435181 7.451538 7.864049 6.726266 9.292705 8.826818 9.668879 2.989894 4.247811 3.641613 2.510052 3.072473 3.669537 3.905591 2.235674 5.125685 5.577589 5.889036 0.000000 5.816510 5.535838 3.436611 4.455287 4.383557 4.193112 2.154180 6.347942 7.774262 4.701670 8.612980 5.166551 1.093526 5.863727 8.552678 8.225867 6.944012 10.008160 9.919792 10.585589 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7.495349 9.225833 10.121113 10.712260 10.876302 5.920383 4.969946 2.469291 4.768283 0.000000 4.781332 6.380549 8.135589 6.173145 6.838764 8.994748 8.959144 4.629538 3.411854 6.480640 3.902320 9.120002 9.854365 5.837520 2.135553 5.323859 6.117141 3.394920 1.084133 2.166482 6.769967 8.793692 9.997200 8.445729 9.666460 6.288648 6.109378 7.566728 9.512014 8.233291 9.926407 9.374993 10.589408 10.471501 6.767621 2.460981 5.934288 7.185844 4.296845 0.000000 6.054354 7.558790 9.138336 7.476136 7.985645 9.898068 9.881923 5.331373 3.899693 8.182468 3.417051 9.649621 11.021037 6.129117 3.398351 4.616677 5.819158 2.136804 2.166781 1.084226 7.885800 9.853626 10.940047 9.287755 10.380067 8.063776 7.978957 9.250101 9.884436 8.664073 10.416860 10.737302 11.668409 11.684075 7.197398 4.292986 4.773961 6.741594 2.470738 2.488128 0.000000 C17H21NO2 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 0 0 0 0 0 0 0 0 0 0 250.18739999999985 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;3;1;2;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nO0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2991,-1.3194,-.2745;1.3333,-.4853,1.7464;2.9405,.1869,.291;1.1221,-1.3401,-.4795;1.8129,-.4797,.5976;3.6375,.92,1.3653;3.5085,.3486,-1.0613;-1.0018,-.1605,-.4785;-2.3863,-.2291,-.1193;1.5467,-2.794,-.322;-3.1996,.9324,-.3086;3.082,2.3287,1.5595;4.6271,-.642,-1.3688;-.4672,1.0014,-.993;-2.9729,-1.4042,.4181;-2.6206,2.1171,-.8397;-1.2889,2.1412,-1.1695;-4.5734,.8665,.0462;-4.3088,-1.4317,.7512;-5.1173,-.2867,.563;1.3386,-.9988,-1.4906;3.5547,.3437,2.2864;4.6939,.9578,1.0951;2.7182,.2766,-1.806;3.8867,1.3716,-1.1167;1.0367,-3.4073,-1.0673;1.2896,-3.1546,.6763;2.6236,-2.89,-.4662;3.1703,2.9138,.64;2.0291,2.2935,1.8483;3.6399,2.8437,2.3464;4.2511,-1.6669,-1.3901;5.0597,-.4139,-2.3469;5.423,-.5797,-.6219;.5746,1.0677,-1.2716;-2.3579,-2.2822,.5661;-3.2447,2.9931,-.9766;-.8427,3.0427,-1.5741;-5.1883,1.7485,-.0987;-4.7451,-2.3353,1.1617;-6.1678,-.3214,.8291; 0.6691022 0.1923092 0.1740775 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 566 RedAO= T EigKep= 1.02D-06 NBF= 566 NBsUse= 563 1.00D-06 EigRej= 5.45D-07 NBFU= 563 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 585 582 583 584 585 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -865.965875680553 -865.965875681 1 8.620889996166e+02 -5.126033659525e+03 1.842947918963e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774170766 LenY= 3773826784 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.0740 304.33 0.1216 0.000 73 74 0.69251 -865.816159164 2 Singlet-A 4.3167 287.22 0.0428 0.000 71 74 -0.23321 72 74 0.30073 73 75 0.59254 3 Singlet-A 5.1168 242.31 0.0718 0.000 71 74 -0.25450 72 74 -0.43470 73 75 0.14064 73 76 0.45986 4 Singlet-A 5.1250 241.92 0.0235 0.000 71 74 0.50439 72 74 0.21088 73 75 0.10853 73 76 0.42061 5 Singlet-A 5.3181 233.14 0.0245 0.000 70 74 -0.14018 73 76 -0.12715 73 77 0.61099 73 78 0.19726 73 80 -0.10882 6 Singlet-A 5.3482 231.82 0.1715 0.000 70 74 0.50203 71 74 -0.14520 72 74 0.20147 72 75 -0.10257 73 75 -0.12997 73 76 0.14020 73 77 0.21310 73 79 -0.11653 73 80 0.20183 7 Singlet-A 5.4610 227.04 0.6380 0.000 69 74 0.12116 70 74 -0.23285 70 75 0.14178 71 74 -0.27857 72 74 0.31087 73 75 -0.27397 73 76 0.23173 73 79 0.12445 73 80 -0.23024 8 Singlet-A 5.5463 223.54 0.0270 0.000 69 74 0.43227 70 74 0.34828 70 75 -0.13006 73 79 0.15665 73 80 -0.34139 9 Singlet-A 5.6534 219.31 0.0004 0.000 73 78 0.37221 73 79 0.52139 73 80 0.22404 73 83 -0.11982 10 Singlet-A 5.6701 218.66 0.0035 0.000 69 75 -0.13731 69 76 -0.22553 70 74 -0.12259 70 75 -0.22768 70 76 -0.30905 70 77 -0.12034 71 75 0.37219 71 76 0.10731 72 75 0.25208 PT34020.100S 2023-05-30T21:07:05.000 -19.16181 -19.09819 -14.35177 -10.27990 -10.24327 -10.24233 -10.20458 -10.19934 -10.18967 -10.18915 -10.17808 -10.17724 -10.17686 -10.17622 -10.17564 -10.17412 -10.17074 -10.16405 -10.15647 -10.15526 -1.08029 -1.04193 -0.94214 -0.87987 -0.82761 -0.80006 -0.76997 -0.76171 -0.74827 -0.74366 -0.71798 -0.66532 -0.64506 -0.63810 -0.62531 -0.61499 -0.59123 -0.54839 -0.53257 -0.52536 -0.51676 -0.50563 -0.49053 -0.47850 -0.46269 -0.45366 -0.44747 -0.43742 -0.43289 -0.43179 -0.42503 -0.41755 -0.40820 -0.40102 -0.39653 -0.39086 -0.38682 -0.37866 -0.37557 -0.37073 -0.36823 -0.35709 -0.35488 -0.34437 -0.34305 -0.34223 -0.33141 -0.32539 -0.27922 -0.26948 -0.25547 -0.25433 -0.21521 -0.04756 -0.02612 -0.00019 0.00557 0.01494 0.01528 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1.55108 1.55860 1.56536 1.57106 1.57435 1.58226 1.58530 1.59050 1.59403 1.59912 1.60333 1.61455 1.61891 1.62589 1.63312 1.63890 1.64740 1.66478 1.67009 1.67751 1.68769 1.69735 1.71255 1.72031 1.72926 1.73494 1.74275 1.74680 1.75040 1.75982 1.77286 1.77728 1.78639 1.79235 1.80034 1.80804 1.81745 1.83217 1.83946 1.84535 1.85088 1.85947 1.87894 1.88731 1.89103 1.90432 1.90657 1.91958 1.92753 1.92820 1.93250 1.94600 1.96262 1.96413 1.97345 1.98441 1.98837 2.00708 2.01584 2.02254 2.05105 2.05369 2.07047 2.08068 2.09215 2.09674 2.10726 2.12036 2.12967 2.14222 2.16215 2.16944 2.18178 2.19452 2.20466 2.21072 2.22262 2.24908 2.25626 2.26532 2.29034 2.30357 2.33131 2.34077 2.34835 2.35612 2.37400 2.39640 2.40477 2.40609 2.42227 2.42335 2.44783 2.46272 2.47090 2.47467 2.49902 2.50313 2.51370 2.53535 2.54701 2.55578 2.56858 2.57521 2.58018 2.59641 2.60438 2.61781 2.62197 2.62813 2.64845 2.65196 2.65792 2.66122 2.67450 2.68165 2.69836 2.70121 2.70556 2.71121 2.71602 2.72555 2.73402 2.73662 2.74608 2.76262 2.76833 2.77154 2.77587 2.78150 2.78872 2.79333 2.81049 2.82350 2.83157 2.83450 2.84063 2.85226 2.86558 2.87584 2.88807 2.90663 2.90804 2.91894 2.92587 2.93650 2.94318 2.95592 2.95915 2.96974 2.99554 3.01871 3.04765 3.07331 3.08573 3.09527 3.11750 3.14656 3.16344 3.21267 3.22648 3.26087 3.27619 3.31368 3.31921 3.34140 3.34777 3.38571 3.40801 3.41342 3.44174 3.46243 3.49457 3.50744 3.53088 3.55272 3.58832 3.63411 3.64350 3.69575 3.70703 3.79380 3.80827 3.81873 3.82597 3.82811 3.83192 3.84308 3.86582 3.88893 3.96251 4.00688 4.03719 4.04933 4.06297 4.09792 4.13341 4.19089 4.21051 4.23759 4.25211 4.26261 4.31882 4.41717 4.83049 4.84562 4.86330 4.98708 5.08107 5.15741 5.27218 5.44466 5.79091 5.85478 23.56470 23.80453 23.81388 23.85794 23.91288 23.92131 23.92819 23.95326 23.97501 23.98960 23.99084 24.01004 24.01303 24.10927 24.12354 24.19144 24.19552 35.57371 49.99240 50.05206 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 32 33 34 35 36 37 38 39 40 41 O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.006025 -0.444164 0.237942 -0.056140 0.024010 -0.205211 -0.188409 -0.391275 0.341401 -0.821758 0.280551 -0.425053 -0.541232 0.178539 -0.019870 -0.207338 -0.422282 -0.106463 -0.412595 -0.424645 0.215509 0.178576 0.178119 0.182040 0.184923 0.178886 0.194138 0.177307 0.151202 0.158340 0.161006 0.154006 0.162115 0.157175 0.188650 0.163385 0.156747 0.166133 0.160722 0.163837 0.165152 -0.00000 5.9720 1.7656 -5.3673 8.2213 -88.8066 -111.2873 -128.5231 1.2791 -9.8837 -0.0256 20.7324 -1.7483 -18.9841 1.2791 -9.8837 -0.0256 55.1281 -4.9060 -14.2960 5.0866 19.6609 11.6984 28.6274 2.8405 -5.7579 18.1933 -5904.4206 -1534.4978 -852.5034 43.4204 -108.9015 -17.2363 -33.2304 -21.0746 23.7849 -1277.5717 -1264.2637 -393.9471 -30.3950 -3.5706 28.6201 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BELVIS25 APULGAR 2023-05-30T00:00:00.000 0 Electronicspectrum napropamide CONF39 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-865.9658757 RMSD=8.829e-09 PG=C01 [X(C17H21N1O2)] 0 0.1839340762 -1.3276016476 0.2407296872 0 -1.2947233326 -0.3721246733 -1.8437619867 0 -2.9772771814 0.2815481803 -0.4673110357 0 -1.2476863153 -1.3205546701 0.3535566231 0 -1.8475551991 -0.4005167642 -0.7286966132 0 -3.5863094407 1.0745573249 -1.5524427708 0 -3.6279235076 0.4032671041 0.8515236896 0 0.8979114598 -0.1958854608 0.5372656676 0 2.3009224361 -0.2850747463 0.264690261 0 -1.6940367669 -2.7557486707 0.1088228144 0 3.1263416307 0.8470038369 0.5537540852 0 -2.987656391 2.4754389073 -1.6519734519 0 -4.786291029 -0.5703039116 1.0454240215 0 0.3576000164 0.9576062781 1.0645333253 0 2.8943789566 -1.4520718161 -0.2826051268 0 2.5410790062 2.0237720153 1.0956794535 0 1.1916421489 2.0682738879 1.3404416614 0 4.5184325498 0.7606742154 0.2850641327 0 4.2480837062 -1.5000020232 -0.5305373733 0 5.0684126207 -0.3842840883 -0.243565566 0 -1.5215502543 -1.0146441838 1.3620458211 0 -3.4570931411 0.5337559374 -2.4895771661 0 -4.6569650759 1.1281462535 -1.349010609 0 -2.8894675172 0.2815190539 1.6415402131 0 -3.9857400857 1.4324142593 0.9251699568 0 -1.2474667531 -3.4111448797 0.8590012845 0 -1.3809559855 -3.0824434833 -0.8851600051 0 -2.7799029294 -2.8301835586 0.1797874982 0 -3.1221373055 3.0252229474 -0.7164605969 0 -1.9193554495 2.4251967847 -1.8741977106 0 -3.4815468929 3.0355108233 -2.4507607268 0 -4.4358194043 -1.6044333678 1.0479563581 0 -5.276131915 -0.3707524361 2.0025205583 0 -5.5304175889 -0.4579933256 0.2524247495 0 -0.6983780949 1.0389427056 1.278520368 0 2.2705112164 -2.307634495 -0.5059808447 0 3.1746721167 2.8774957999 1.3085360968 0 0.7406599398 2.9637545159 1.7529186957 0 5.1424625517 1.620350423 0.505550816 0 4.6895222906 -2.3971415792 -0.9496052579 0 6.1329099813 -0.4347607823 -0.443174218 Gaussian 16 30-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 117 C1[X(C17H21NO2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 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 0 250.18739999999985 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;3;1;2;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nO0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1839,-1.3276,.2407;-1.2947,-.3721,-1.8438;-2.9773,.2815,-.4673;-1.2477,-1.3206,.3536;-1.8476,-.4005,-.7287;-3.5863,1.0746,-1.5524;-3.6279,.4033,.8515;.8979,-.1959,.5373;2.3009,-.2851,.2647;-1.694,-2.7557,.1088;3.1263,.847,.5538;-2.9877,2.4754,-1.652;-4.7863,-.5703,1.0454;.3576,.9576,1.0645;2.8944,-1.4521,-.2826;2.5411,2.0238,1.0957;1.1916,2.0683,1.3404;4.5184,.7607,.2851;4.2481,-1.5,-.5305;5.0684,-.3843,-.2436;-1.5215,-1.0146,1.362;-3.4571,.5338,-2.4896;-4.657,1.1281,-1.349;-2.8895,.2815,1.6415;-3.9857,1.4324,.9252;-1.2475,-3.4111,.859;-1.381,-3.0824,-.8852;-2.7799,-2.8302,.1798;-3.1221,3.0252,-.7165;-1.9194,2.4252,-1.8742;-3.4815,3.0355,-2.4508;-4.4358,-1.6044,1.048;-5.2761,-.3708,2.0025;-5.5304,-.458,.2524;-.6984,1.0389,1.2785;2.2705,-2.3076,-.506;3.1747,2.8775,1.3085;.7407,2.9638,1.7529;5.1425,1.6203,.5056;4.6895,-2.3971,-.9496;6.1329,-.4348,-.4432; oldchk=/home/apulgar/almacen/pesticidas/unknown_herbicides/napropamide/gaussian #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point napropamide CONF39 water Redundant internal coordinates found in file. (old form). 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1089 A 969 A 969 1391 1089 73 73 1555.0605208509 41 41 41 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0416272201 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.728456 0.000000 3.617173 2.269998 0.000000 1.436077 2.393730 2.496406 0.000000 2.434383 1.244910 1.345291 1.541942 0.000000 4.816697 2.725642 1.475566 3.852084 2.424390 0.000000 4.230749 3.648235 1.475629 2.980782 2.512544 2.496281 0.000000 1.370576 3.241605 4.031650 2.429448 3.030202 5.107753 4.576125 0.000000 2.359889 4.169151 5.358757 3.697667 4.267319 6.309522 5.997450 1.432024 0.000000 2.363002 3.107041 3.347209 1.522795 2.504421 4.583857 3.777685 3.668059 4.699811 0.000000 3.672146 5.174956 6.214216 4.885746 5.285890 7.039001 6.775372 2.460445 1.430551 6.034388 0.000000 5.301361 3.318347 2.493329 4.632409 3.228528 1.526683 3.312301 5.198690 6.266028 5.669143 6.700597 0.000000 5.091578 4.536267 2.507299 3.682836 3.436932 3.300672 1.525534 5.719141 7.135790 3.900696 8.053587 4.448324 0.000000 2.435362 3.599519 3.731623 2.876187 3.150061 4.734624 4.029524 1.378583 2.441415 4.348747 2.817633 4.568803 5.366050 0.000000 2.763310 4.599138 6.125022 4.192696 4.877572 7.070761 6.875243 2.497213 1.419016 4.786058 2.457448 7.204086 7.844353 3.749210 0.000000 4.185544 5.393887 5.994209 5.107838 5.335320 6.742288 6.382965 2.817571 2.465561 6.461727 1.421618 6.190357 7.773166 2.430074 3.755793 0.000000 3.709018 4.719821 4.882648 4.290504 4.428655 5.673189 5.122451 2.420287 2.815314 5.754583 2.419388 5.156246 6.541010 1.416098 4.233961 1.372177 0.000000 4.811521 6.293482 7.548596 6.130606 6.549952 8.316357 8.173844 3.753237 2.451807 7.140803 1.420410 7.939389 9.430139 4.237792 2.802863 2.482426 3.727086 0.000000 4.140276 5.806839 7.442027 5.569319 6.197173 8.309655 8.219733 3.750277 2.428965 6.106920 2.818232 8.331728 9.217804 4.870313 1.377056 4.239744 5.057172 2.418461 0.000000 4.998252 6.561271 8.076294 6.412976 6.932981 8.873871 8.800325 4.247149 2.815523 7.174869 2.433809 8.663826 9.940386 5.069867 2.422420 3.738947 4.853192 1.375811 1.414256 0.000000 2.064938 3.277421 2.673163 1.088868 2.203324 4.137903 2.589964 2.684106 4.043236 2.152153 5.071683 4.838849 3.310018 2.740345 4.732510 5.080146 4.106856 6.386943 6.091479 6.811971 0.000000 4.916941 2.431777 2.093655 4.050106 2.562065 1.089671 3.348009 5.353524 6.435155 4.547625 7.259587 2.166122 3.934711 5.230988 7.011094 7.145088 6.215668 8.447434 8.206324 8.864063 4.580270 0.000000 5.656172 3.714870 2.077372 4.529686 3.257972 1.091128 2.535099 6.013963 7.281032 5.097927 8.017445 2.166466 2.938499 5.567777 8.050934 7.654443 6.505628 9.327012 9.320781 9.904162 4.666069 1.758944 0.000000 3.741302 3.888160 2.110679 2.630777 2.677457 3.363930 1.088240 3.973862 5.399712 3.606005 6.139463 3.958555 2.163076 3.366523 6.337235 5.729245 4.465267 7.546297 7.670487 8.205168 1.905086 4.177553 3.575503 0.000000 5.047012 4.262032 2.068935 3.924604 3.265998 2.534989 1.092062 5.162546 6.550430 4.843453 7.145793 2.953936 2.160144 4.371438 7.557448 6.555772 5.232787 8.554643 8.860813 9.308277 3.500170 3.570371 2.390611 1.743433 0.000000 2.602368 4.067285 4.288045 2.150824 3.456121 5.604174 4.496262 3.878667 4.766192 1.091667 6.111891 6.632128 4.541851 4.658806 4.721877 6.629285 6.017065 7.139963 5.982003 7.089984 2.464019 5.626515 6.091400 4.116346 5.564403 0.000000 2.606910 2.876140 3.746903 2.157877 2.726706 4.752842 4.496122 3.943190 4.764835 1.092131 6.150346 5.836056 4.651269 4.811017 4.615157 6.736432 6.172637 7.137350 5.857983 7.020403 3.057040 4.467818 5.355041 4.469459 5.517802 1.779877 0.000000 3.323522 3.513199 3.184426 2.157977 2.756428 4.347173 3.409629 4.538021 5.683271 1.090725 6.967445 5.616773 3.143561 4.997405 5.857514 7.260344 6.412111 8.134559 7.187944 8.231507 2.505468 4.347434 4.639931 3.439683 4.492146 1.774037 1.776176 0.000000 5.549180 4.018983 2.758770 4.852246 3.655188 2.172422 3.096619 5.301713 6.428865 6.011672 6.738069 1.093404 4.336065 4.422166 7.512181 6.029824 4.873940 8.031783 8.650571 8.884451 4.816907 3.076288 2.520856 3.625219 2.444954 6.886458 6.353248 5.933479 0.000000 4.793771 2.866374 2.773762 4.409613 3.049916 2.169444 3.799600 4.541170 5.452629 5.552057 5.817620 1.092325 5.071147 3.996810 6.382665 5.373713 4.487717 6.991292 7.433029 7.705910 4.739623 2.514136 3.074519 4.230471 3.618290 6.479560 5.621581 5.707751 1.773999 0.000000 6.302112 4.094218 3.431133 5.641776 4.176328 2.159465 4.225543 6.208855 7.199786 6.579160 7.581613 1.093467 5.189178 5.604822 8.092696 7.062073 6.094872 8.755529 9.165442 9.469346 5.897698 2.502175 2.496698 4.968094 3.771079 7.583206 6.655295 6.466719 1.771180 1.773514 0.000000 4.697912 4.443771 2.824944 3.275205 3.362294 3.828934 2.173049 5.540171 6.909262 3.118473 7.964927 5.102172 1.091907 5.435181 7.451538 7.864049 6.726266 9.292705 8.826818 9.668879 2.989894 4.247811 3.641613 2.510052 3.072473 3.669537 3.905591 2.235674 5.125685 5.577589 5.889036 0.000000 5.816510 5.535838 3.436611 4.455287 4.383557 4.193112 2.154180 6.347942 7.774262 4.701670 8.612980 5.166551 1.093526 5.863727 8.552678 8.225867 6.944012 10.008160 9.919792 10.585589 3.862860 4.930109 3.723282 2.500386 2.465199 5.175110 5.555570 3.949977 4.854400 5.840738 5.886839 1.771803 0.000000 5.780153 4.726783 2.753810 4.369900 3.811742 3.063628 2.172596 6.439973 7.833258 4.474161 8.759754 4.324048 1.093246 6.110008 8.500097 8.486418 7.263050 10.122530 9.864983 10.610685 4.196682 3.577823 2.417303 3.074270 2.532243 5.237624 5.039828 3.632891 4.344117 5.086755 4.869256 1.773511 1.770623 0.000000 2.730571 3.477842 2.968999 2.593169 2.724256 4.044227 3.027977 2.149977 3.431716 4.093802 3.897513 3.986491 4.399436 1.080507 4.642216 3.390782 2.153029 5.317847 5.846915 6.131737 2.214003 4.697263 4.752082 2.346561 3.329628 4.503418 4.704599 4.528808 3.714817 3.654055 5.063581 4.583565 4.844300 5.161618 0.000000 2.423189 4.271622 5.851892 3.753777 4.543696 6.843731 6.631994 2.726147 2.164626 4.036884 3.436165 7.199960 7.431260 4.097260 1.082172 4.625971 4.870504 3.885025 2.136274 3.405347 4.420529 6.694297 7.778510 6.159622 7.428111 3.931549 3.751975 5.123477 7.587116 6.467356 8.088111 6.919833 8.185103 8.053002 4.816464 0.000000 5.269494 6.361801 6.909346 6.171942 6.333913 7.559541 7.252998 3.901816 3.443095 7.541690 2.166779 6.848398 8.679486 3.417808 4.621196 1.084247 2.142024 2.708158 4.867945 4.078539 6.099682 7.993691 8.453243 6.604830 7.314830 7.700935 7.815813 8.325181 6.616060 6.023577 7.646080 8.836016 9.080133 9.381868 4.287388 5.567365 0.000000 4.583928 5.311025 5.093791 4.926159 4.916868 5.763432 5.143261 3.389080 3.899248 6.429892 3.407361 5.072680 6.598280 2.155282 5.318025 2.134722 1.084162 4.612995 6.118931 5.824496 4.593259 6.443974 6.490437 4.514933 5.036768 6.737290 6.929446 6.959801 4.585064 4.530088 5.958448 6.939831 6.883533 7.299743 2.449650 5.935538 2.475749 0.000000 5.774734 7.136287 8.286678 7.036052 7.380218 8.984692 8.861188 4.616918 3.429724 8.126830 2.159892 8.454876 10.181875 4.862777 3.887782 2.697813 4.062839 1.084929 3.407344 2.141312 7.217053 9.170814 9.985512 8.221608 9.139775 8.140766 8.161209 9.092703 8.471752 7.495349 9.225833 10.121113 10.712260 10.876302 5.920383 4.969946 2.469291 4.768283 0.000000 4.781332 6.380549 8.135589 6.173145 6.838764 8.994748 8.959144 4.629538 3.411854 6.480640 3.902320 9.120002 9.854365 5.837520 2.135553 5.323859 6.117141 3.394920 1.084133 2.166482 6.769967 8.793692 9.997200 8.445729 9.666460 6.288648 6.109378 7.566728 9.512014 8.233291 9.926407 9.374993 10.589408 10.471501 6.767621 2.460981 5.934288 7.185844 4.296845 0.000000 6.054354 7.558790 9.138336 7.476136 7.985645 9.898068 9.881923 5.331373 3.899693 8.182468 3.417051 9.649621 11.021037 6.129117 3.398351 4.616677 5.819158 2.136804 2.166781 1.084226 7.885800 9.853626 10.940047 9.287755 10.380067 8.063776 7.978957 9.250101 9.884436 8.664073 10.416860 10.737302 11.668409 11.684075 7.197398 4.292986 4.773961 6.741594 2.470738 2.488128 0.000000 C17H21NO2 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 0 0 0 0 0 0 0 0 0 0 250.18739999999985 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;3;1;2;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nO0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2991,-1.3194,-.2745;1.3333,-.4853,1.7464;2.9405,.1869,.291;1.1221,-1.3401,-.4795;1.8129,-.4797,.5976;3.6375,.92,1.3653;3.5085,.3486,-1.0613;-1.0018,-.1605,-.4785;-2.3863,-.2291,-.1193;1.5467,-2.794,-.322;-3.1996,.9324,-.3086;3.082,2.3287,1.5595;4.6271,-.642,-1.3688;-.4672,1.0014,-.993;-2.9729,-1.4042,.4181;-2.6206,2.1171,-.8397;-1.2889,2.1412,-1.1695;-4.5734,.8665,.0462;-4.3088,-1.4317,.7512;-5.1173,-.2867,.563;1.3386,-.9988,-1.4906;3.5547,.3437,2.2864;4.6939,.9578,1.0951;2.7182,.2766,-1.806;3.8867,1.3716,-1.1167;1.0367,-3.4073,-1.0673;1.2896,-3.1546,.6763;2.6236,-2.89,-.4662;3.1703,2.9138,.64;2.0291,2.2935,1.8483;3.6399,2.8437,2.3464;4.2511,-1.6669,-1.3901;5.0597,-.4139,-2.3469;5.423,-.5797,-.6219;.5746,1.0677,-1.2716;-2.3579,-2.2822,.5661;-3.2447,2.9931,-.9766;-.8427,3.0427,-1.5741;-5.1883,1.7485,-.0987;-4.7451,-2.3353,1.1617;-6.1678,-.3214,.8291; 0.6691022 0.1923092 0.1740775 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 969 RedAO= T EigKep= 1.20D-06 NBF= 969 NBsUse= 963 1.00D-06 EigRej= 9.82D-07 NBFU= 963 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1078 1078 1078 1078 1078 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -865.971613338117 -866.023547906956 -0.051934568839 -866.023581444161 -0.000033537205 -866.023741978462 -0.000160534301 -866.023755470905 -0.000013492443 -866.023759209445 -0.000003738540 -866.023759372870 -0.000000163425 -866.023759396602 -0.000000023732 -866.023759397431 -0.000000000829 -866.023759397763 -0.000000000332 -866.023759397885 -0.000000000122 -866.023759398 11 8.618492248547e+02 -5.126078998582e+03 1.843175149065e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3772474166 LenY= 3771287156 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT30119S 2023-05-30T21:38:32.000 -19.16100 -19.09692 -14.35045 -10.27679 -10.24112 -10.23996 -10.20282 -10.19772 -10.18827 -10.18764 -10.17651 -10.17584 -10.17542 -10.17482 -10.17427 -10.17233 -10.16910 -10.16252 -10.15516 -10.15401 -1.07689 -1.03822 -0.93969 -0.87778 -0.82565 -0.79807 -0.76870 -0.76022 -0.74653 -0.74232 -0.71628 -0.66403 -0.64343 -0.63686 -0.62382 -0.61332 -0.58969 -0.54668 -0.53105 -0.52401 -0.51535 -0.50410 -0.48924 -0.47697 -0.46140 -0.45252 -0.44647 -0.43627 -0.43154 -0.43047 -0.42410 -0.41699 -0.40695 -0.40000 -0.39577 -0.39037 -0.38621 -0.37762 -0.37505 -0.37003 -0.36748 -0.35619 -0.35425 -0.34388 -0.34224 -0.34085 -0.33050 -0.32475 -0.27859 -0.26876 -0.25500 -0.25389 -0.21471 -0.04758 -0.02619 0.00022 0.00515 0.01372 0.01409 0.01551 0.02336 0.02724 0.02982 0.03779 0.04326 0.04455 0.04705 0.05040 0.05530 0.06279 0.06766 0.06978 0.07125 0.07290 0.07888 0.08102 0.08167 0.08566 0.09140 0.09293 0.09539 0.09803 0.10194 0.10376 0.11325 0.11398 0.11873 0.11901 0.12381 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1.19051 1.19545 1.19961 1.20816 1.20929 1.21446 1.22253 1.22266 1.22781 1.23364 1.23625 1.23751 1.24545 1.24985 1.25683 1.26071 1.26317 1.26744 1.27232 1.27875 1.28862 1.29323 1.29998 1.30233 1.30534 1.31094 1.32026 1.32573 1.32756 1.33628 1.33826 1.34490 1.34956 1.35071 1.35742 1.36056 1.36540 1.36954 1.37236 1.37938 1.38358 1.38480 1.39266 1.39456 1.40030 1.40559 1.41216 1.41992 1.42044 1.42242 1.43175 1.43394 1.43648 1.44432 1.44974 1.46081 1.46708 1.46988 1.47737 1.47958 1.48884 1.49063 1.49537 1.50660 1.51305 1.51685 1.51996 1.52634 1.53075 1.53750 1.54079 1.54375 1.55085 1.55493 1.55715 1.56291 1.57072 1.57746 1.58046 1.58894 1.59157 1.59759 1.61871 1.62064 1.62528 1.62908 1.63459 1.64508 1.65914 1.66813 1.67512 1.68130 1.68903 1.69114 1.71381 1.72052 1.73913 1.75200 1.75811 1.76790 1.77313 1.78094 1.79257 1.79609 1.80330 1.81803 1.82976 1.83891 1.85645 1.86391 1.87281 1.87773 1.89072 1.90389 1.92064 1.92281 1.92800 1.93956 1.94755 1.96020 1.96098 1.97327 1.97742 1.98781 1.99597 2.00476 2.01042 2.01632 2.02782 2.03855 2.04219 2.05464 2.05702 2.06950 2.07963 2.09170 2.09326 2.09673 2.11021 2.11617 2.12115 2.13562 2.14273 2.14642 2.15358 2.15778 2.16719 2.16734 2.18281 2.20339 2.20903 2.22643 2.23977 2.25044 2.26701 2.29862 2.30257 2.31502 2.32177 2.33305 2.34823 2.36255 2.36633 2.38399 2.38777 2.40459 2.42863 2.43331 2.43862 2.45225 2.47425 2.47953 2.49652 2.50573 2.51894 2.53499 2.56712 2.60200 2.61159 2.61999 2.62235 2.63021 2.64251 2.65681 2.66532 2.67784 2.70264 2.70416 2.72535 2.72952 2.74146 2.75722 2.77807 2.78721 2.78841 2.79479 2.79964 2.80506 2.81990 2.82228 2.82836 2.84272 2.85184 2.85812 2.86430 2.87036 2.87684 2.87951 2.88814 2.88918 2.89843 2.90133 2.90793 2.91041 2.91213 2.92148 2.93024 2.93864 2.94000 2.94805 2.96112 2.96404 2.96697 2.97070 2.98152 2.98689 2.99341 2.99565 3.01345 3.01892 3.02212 3.03244 3.03820 3.05356 3.05681 3.08001 3.08858 3.10514 3.11652 3.12490 3.12838 3.13443 3.13933 3.14731 3.15275 3.16212 3.16724 3.17367 3.18812 3.19167 3.19258 3.20753 3.21869 3.22763 3.23580 3.23928 3.25787 3.26572 3.26877 3.27603 3.28758 3.29321 3.30328 3.30780 3.31080 3.31582 3.32576 3.33276 3.33832 3.34500 3.35392 3.35921 3.36223 3.36907 3.37461 3.38210 3.38398 3.39850 3.40145 3.41028 3.42623 3.44214 3.44463 3.45942 3.46349 3.46393 3.47297 3.47808 3.50182 3.51278 3.52048 3.52580 3.53665 3.54320 3.54962 3.55497 3.57381 3.57830 3.59677 3.60184 3.61167 3.62136 3.63463 3.65766 3.66537 3.67378 3.67702 3.68532 3.69229 3.70664 3.71590 3.72181 3.72957 3.73670 3.74106 3.75520 3.76750 3.77217 3.78361 3.79768 3.80468 3.81040 3.81886 3.82613 3.83178 3.85305 3.86297 3.88919 3.89437 3.90985 3.91830 3.93683 3.95769 3.97610 3.98282 4.00101 4.01370 4.01432 4.02664 4.03388 4.04660 4.06466 4.08236 4.10918 4.12493 4.12964 4.13722 4.15800 4.17393 4.17747 4.19579 4.20193 4.21463 4.22073 4.23452 4.24000 4.25128 4.26652 4.27465 4.27594 4.29176 4.30817 4.31559 4.32133 4.32472 4.33463 4.33540 4.33752 4.34229 4.34891 4.35320 4.35963 4.36698 4.37852 4.38248 4.39055 4.39300 4.41481 4.42524 4.43774 4.45622 4.46588 4.47263 4.47814 4.48485 4.49730 4.50836 4.50998 4.51388 4.51999 4.53336 4.54131 4.54507 4.55347 4.56273 4.56737 4.58146 4.59057 4.59557 4.61316 4.61587 4.63700 4.63839 4.65725 4.66861 4.67703 4.68831 4.69299 4.70665 4.71163 4.71411 4.73195 4.74294 4.74728 4.75809 4.78193 4.78625 4.79968 4.83093 4.84067 4.86232 4.87115 4.90425 4.92691 4.95321 4.96459 4.96913 5.00742 5.01677 5.05317 5.08462 5.12090 5.17977 5.19103 5.19779 5.26650 5.31002 5.31662 5.31996 5.37152 5.40754 5.44358 5.47688 5.50037 5.52031 5.52443 5.54647 5.55609 5.58806 5.62673 5.63254 5.64803 5.68982 5.70759 5.73248 5.77804 5.78488 5.79117 5.81996 5.83193 5.83786 5.86233 5.87131 5.87761 5.90170 5.92061 5.94248 5.95641 5.96288 5.98566 6.00238 6.05096 6.10145 6.11851 6.14514 6.17907 6.27818 6.41239 6.53606 6.56400 6.69367 6.71587 6.88736 6.96582 7.08515 7.11464 7.12972 7.14084 7.15821 7.17823 7.20678 7.21848 7.22751 7.24048 7.24661 7.26841 7.26981 7.28640 7.29127 7.29541 7.32222 7.33813 7.34505 7.35506 7.38524 7.40014 7.41053 7.41926 7.43109 7.44963 7.45585 7.47544 7.48273 7.49856 7.52083 7.53745 7.54432 7.55092 7.57435 7.57900 7.59072 7.63920 7.64093 7.66369 7.68468 7.70242 7.72209 7.73505 7.75443 7.77754 7.82835 7.86228 7.87037 7.87707 7.88570 7.93901 7.94255 7.95629 7.97003 7.97804 7.98671 7.99619 8.01332 8.02250 8.06648 8.10448 8.14577 8.19775 8.20637 8.22219 8.24434 8.26694 8.27621 8.29269 8.30278 8.31235 8.35718 8.40922 8.43267 8.44082 8.44878 8.48455 8.49533 8.54210 8.56811 8.68077 8.71613 9.32903 9.43889 10.59561 10.68397 10.91654 11.22060 11.43207 14.43752 14.46577 14.49183 14.55053 14.59936 14.68216 14.82409 15.08581 15.12201 15.16254 24.01115 24.29425 24.32895 24.33920 24.43155 24.50202 24.50788 24.51888 24.84287 24.93826 25.11332 25.14526 25.28401 25.43405 25.45827 25.68679 25.81758 36.17583 50.31398 50.46503 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 32 33 34 35 36 37 38 39 40 41 O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.679804 -0.899514 -0.235794 0.263241 0.616143 -0.129693 -0.225210 0.344678 0.075148 -0.593541 0.389051 -0.388250 -0.437287 -0.331903 -0.009041 -0.311561 -0.172353 -0.085798 -0.311103 -0.398992 0.211950 0.159858 0.162789 0.190105 0.168107 0.164989 0.184306 0.177337 0.154084 0.178315 0.152716 0.179895 0.154640 0.153236 0.195247 0.167739 0.152392 0.154269 0.149113 0.154379 0.156117 -0.00000 5.9236 1.6586 -5.3042 8.1224 -89.2170 -111.3022 -128.1614 1.4108 -9.7441 0.0735 20.3432 -1.7420 -18.6012 1.4108 -9.7441 0.0735 56.7039 -5.6970 -14.1203 5.6471 18.8437 11.4992 28.0087 2.6018 -5.5870 17.6097 -5916.5855 -1537.3926 -850.7612 44.8407 -104.9390 -16.1624 -31.9496 -20.6770 23.4193 -1279.9331 -1262.9382 -394.2182 -29.4031 -3.6751 28.0849 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BELVIS25 APULGAR 2023-05-30T00:00:00.000 0 Single Point napropamide CONF39 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-866.0237594 RMSD=4.937e-09 Dipole=-2.4455705,0.6270428,1.9590612 Quadrupole=15.8847241,-1.2621279,-14.6225961,-1.2098178,-5.3656232,0.5555022 PG=C01 [X(C17H21N1O2)] 0 0.1839340762 -1.3276016476 0.2407296872 0 -1.2947233326 -0.3721246733 -1.8437619867 0 -2.9772771814 0.2815481803 -0.4673110357 0 -1.2476863153 -1.3205546701 0.3535566231 0 -1.8475551991 -0.4005167642 -0.7286966132 0 -3.5863094407 1.0745573249 -1.5524427708 0 -3.6279235076 0.4032671041 0.8515236896 0 0.8979114598 -0.1958854608 0.5372656676 0 2.3009224361 -0.2850747463 0.264690261 0 -1.6940367669 -2.7557486707 0.1088228144 0 3.1263416307 0.8470038369 0.5537540852 0 -2.987656391 2.4754389073 -1.6519734519 0 -4.786291029 -0.5703039116 1.0454240215 0 0.3576000164 0.9576062781 1.0645333253 0 2.8943789566 -1.4520718161 -0.2826051268 0 2.5410790062 2.0237720153 1.0956794535 0 1.1916421489 2.0682738879 1.3404416614 0 4.5184325498 0.7606742154 0.2850641327 0 4.2480837062 -1.5000020232 -0.5305373733 0 5.0684126207 -0.3842840883 -0.243565566 0 -1.5215502543 -1.0146441838 1.3620458211 0 -3.4570931411 0.5337559374 -2.4895771661 0 -4.6569650759 1.1281462535 -1.349010609 0 -2.8894675172 0.2815190539 1.6415402131 0 -3.9857400857 1.4324142593 0.9251699568 0 -1.2474667531 -3.4111448797 0.8590012845 0 -1.3809559855 -3.0824434833 -0.8851600051 0 -2.7799029294 -2.8301835586 0.1797874982 0 -3.1221373055 3.0252229474 -0.7164605969 0 -1.9193554495 2.4251967847 -1.8741977106 0 -3.4815468929 3.0355108233 -2.4507607268 0 -4.4358194043 -1.6044333678 1.0479563581 0 -5.276131915 -0.3707524361 2.0025205583 0 -5.5304175889 -0.4579933256 0.2524247495 0 -0.6983780949 1.0389427056 1.278520368 0 2.2705112164 -2.307634495 -0.5059808447 0 3.1746721167 2.8774957999 1.3085360968 0 0.7406599398 2.9637545159 1.7529186957 0 5.1424625517 1.620350423 0.505550816 0 4.6895222906 -2.3971415792 -0.9496052579 0 6.1329099813 -0.4347607823 -0.443174218