Gaussian 16 GINC-COPERNICIO PAULAPLA Optimization tebuconazole CONF155 octanol EM64L-G16RevC.01 16-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 43 43 82 82 602 (5D, 7F) 6-311+G(d,p) 123 123 C1[X(C16H22ClN3O)] C1[X(C16H22ClN3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 285.6436999999998 0 1 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;3;4;5;2;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.0395,2.8711,-1.1651;-2.4165,-.4907,1.7206;-1.3129,-2.6195,.0634;-.2491,-2.7563,-.7317;.0347,-3.926,1.1546;-2.3692,-.3684,.3137;-3.5795,.4864,-.2055;-1.0256,.308,-.0381;-2.4352,-1.7831,-.2973;-3.6672,1.7995,.5805;-3.4315,.8151,-1.6939;-4.9126,-.2516,-.0184;.1067,.1612,.9851;1.3523,.8284,.4711;-1.1307,-3.3218,1.1829;1.5895,2.1795,.7113;2.2791,.1271,-.2955;.5313,-3.5488,-.0389;2.7159,2.8167,.2121;3.4141,.7436,-.8006;3.6224,2.0887,-.541;-1.178,1.3789,-.1824;-.6815,-.0639,-1.0063;-3.3357,-2.2996,.0354;-2.467,-1.7478,-1.3843;-3.8455,1.6366,1.6432;-4.4977,2.3988,.203;-2.7697,2.4118,.4875;-4.2892,1.4012,-2.0299;-3.3941,-.0761,-2.3222;-2.5418,1.4073,-1.9063;-5.7391,.4132,-.274;-5.0085,-1.1277,-.6594;-5.0913,-.5724,1.0105;.3233,-.8838,1.208;-.1862,.6256,1.9275;-3.2793,-.8267,1.9835;-1.8617,-3.3713,1.9738;.8864,2.752,1.305;2.1161,-.923,-.5064;1.4923,-3.869,-.4114;2.8825,3.8665,.414;4.1252,.1781,-1.3876; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2609230/Gau-17879.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2609230/" chk=/home/paulapla/almacen/ADAMA/censo_results/tebuconazole/octanol/CONF155/opt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 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=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 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 tebuconazole CONF155 octanol 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 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -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 -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 R43 R44 1 2 2 3 3 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 16 16 17 17 18 19 19 20 20 21 6 37 4 9 15 18 15 18 7 8 9 10 11 12 13 22 23 24 25 26 27 28 29 30 31 32 33 34 14 35 36 16 17 38 19 39 20 40 41 21 42 21 43 1.7349 1.413 0.9626 1.3351 1.4454 1.3341 1.3104 1.313 1.3467 1.5701 1.5448 1.5424 1.5329 1.5314 1.5352 1.5331 1.0913 1.0928 1.0901 1.088 1.0898 1.0915 1.0904 1.0918 1.0911 1.0898 1.0911 1.0898 1.0924 1.5036 1.0903 1.0906 1.3926 1.3923 1.0782 1.3871 1.0838 1.3868 1.0834 1.0792 1.3853 1.0819 1.3857 1.0817 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 6 4 4 9 3 15 2 2 2 7 7 8 6 6 6 10 10 11 6 6 6 13 13 22 3 3 3 6 6 24 7 7 7 26 26 27 7 7 7 29 29 30 7 7 7 32 32 33 8 8 8 14 14 35 13 13 16 3 3 5 14 14 19 14 14 20 4 4 5 16 16 21 17 17 21 1 1 19 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 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 21 21 21 37 9 15 15 18 18 7 8 9 8 9 9 10 11 12 11 12 12 13 22 23 22 23 23 6 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 14 35 36 35 36 36 16 17 17 5 38 38 19 39 39 20 40 40 5 41 41 21 42 42 21 43 43 19 20 20 109.3952 121.9624 109.6918 128.3223 102.8068 102.5619 110.5253 107.0776 108.2806 110.8984 109.5955 110.4029 109.9324 111.3331 111.548 108.6673 107.4341 107.7924 116.6446 109.779 109.064 106.5772 109.0331 105.1162 113.4936 106.92 106.9023 110.4271 111.546 107.231 112.4199 109.6652 112.9635 107.1463 107.5633 106.7648 109.7809 112.813 112.644 106.7493 106.8352 107.6776 109.6511 113.0331 113.4571 106.5805 105.9975 107.6661 109.9523 112.0226 109.7311 109.3043 109.2003 106.5433 120.836 121.0767 118.0527 110.2069 123.1745 126.6163 121.4605 119.7726 118.7661 121.4258 119.682 118.8923 114.7321 121.8218 123.4456 119.0533 120.2455 120.7006 119.1007 120.2142 120.6851 119.5447 119.55 120.9052 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 37 37 37 9 15 4 4 4 15 15 15 4 4 9 9 3 3 18 18 15 15 2 2 2 8 8 8 9 9 9 2 2 2 7 7 7 9 9 9 2 2 2 7 7 7 8 8 8 6 6 6 11 11 11 12 12 12 6 6 6 10 10 10 12 12 12 6 6 6 10 10 10 11 11 11 6 6 6 22 22 22 23 23 23 8 8 35 35 36 36 13 13 17 17 13 13 16 16 14 14 39 39 14 14 40 40 16 16 42 42 17 17 43 43 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 6 6 6 4 4 9 9 9 9 9 9 15 15 15 15 18 18 15 15 18 18 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 7 8 9 18 18 6 24 25 6 24 25 5 38 5 38 5 41 3 38 4 41 10 11 12 10 11 12 10 11 12 13 22 23 13 22 23 13 22 23 3 24 25 3 24 25 3 24 25 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 14 35 36 14 35 36 14 35 36 16 17 16 17 16 17 19 39 19 39 20 40 20 40 21 42 21 42 21 43 21 43 1 20 1 20 1 19 1 19 53.3704 174.2662 -66.6841 178.4605 0.0843 -96.2517 141.742 27.1569 81.7994 -40.2069 -154.7919 0.0465 -179.432 -178.1975 2.324 -0.1914 179.5506 -0.1513 179.3049 0.2189 -179.5184 50.6754 171.1489 -68.3924 -67.9191 52.5544 173.013 169.9375 -69.589 50.8696 24.1231 -97.1854 148.1389 144.782 23.4735 -91.2021 -93.5465 145.145 30.4694 -62.8318 57.203 176.3401 176.5337 -63.4315 55.7056 54.0948 174.1296 -66.7333 -62.018 178.8966 59.9433 175.9107 56.8253 -62.128 59.541 -59.5444 -178.4977 179.4975 60.5818 -61.587 -59.2871 -178.2028 59.6284 56.8521 -62.0636 175.7676 173.1265 -68.1176 54.8354 52.5837 171.3396 -65.7074 -64.36 54.3958 177.3488 177.8945 56.1444 -61.9798 -59.1236 179.1263 61.0021 53.8628 -67.8873 173.9885 88.0869 -89.7343 -148.5569 33.6219 -32.3601 149.8187 -178.1998 2.1429 -0.3143 -179.9716 178.4078 -1.5533 0.5277 -179.4334 -0.0321 -179.7614 179.6286 -0.1007 -0.3892 179.5299 179.5721 -0.5087 -179.7034 0.1804 0.0246 179.9085 179.9099 0.026 -0.0089 -179.8928 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 623 A 602 A 949 623 1843.1263604610 43 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= 602 RedAO= T EigKep= 1.01D-06 NBF= 602 NBsUse= 600 1.00D-06 EigRej= 8.82D-07 NBFU= 600 Berny optimization. local minimum Step number 20 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00073 0.00169 0.00290 0.00314 0.00378 0.00421 0.00508 0.01176 0.01455 0.01478 0.01636 0.01788 0.02164 0.02230 0.02242 0.02256 0.02270 0.02271 0.02279 0.02280 0.02628 0.02644 0.03493 0.03708 0.04207 0.04377 0.04587 0.04695 0.05039 0.05145 0.05226 0.05259 0.05320 0.05415 0.05496 0.05594 0.05615 0.05660 0.06477 0.07029 0.07631 0.08814 0.09137 0.09700 0.10112 0.12641 0.12768 0.13164 0.14775 0.14928 0.15411 0.15826 0.15970 0.15995 0.15999 0.16000 0.16001 0.16002 0.16012 0.16015 0.16033 0.16089 0.16130 0.16290 0.16545 0.16674 0.18385 0.19274 0.21499 0.21884 0.22031 0.22762 0.23348 0.23822 0.24620 0.24997 0.25181 0.25896 0.27079 0.28457 0.29157 0.29404 0.29690 0.30285 0.31052 0.31623 0.32714 0.34519 0.34576 0.34610 0.34635 0.34663 0.34701 0.34733 0.34778 0.34806 0.34847 0.34939 0.34960 0.35099 0.35237 0.35309 0.35557 0.35731 0.35775 0.35796 0.36139 0.36222 0.39155 0.40970 0.43117 0.43346 0.46555 0.47294 0.47677 0.47886 0.49212 0.50030 0.52900 0.55054 0.56058 0.60423 0.64571 -1.65305417e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 3.34751 2.72258 1.82376 2.56995 2.75624 2.53997 2.49963 2.50822 2.57176 2.99515 2.92711 2.93043 2.91455 2.91399 2.91886 2.91446 2.06099 2.06453 2.05790 2.05578 2.06362 2.06733 2.06419 2.06766 2.06564 2.06340 2.06654 2.06484 2.06975 2.85478 2.05894 2.06193 2.64368 2.64550 2.03737 2.63549 2.05100 2.63322 2.04979 2.03991 2.62691 2.04686 2.62853 2.04684 1.90449 2.12622 1.91048 2.24602 1.79528 1.79583 1.92224 1.86314 1.88148 1.94160 1.91262 1.94130 1.91403 1.94149 1.94290 1.89789 1.87838 1.88746 2.03180 1.90946 1.89047 1.86436 1.90584 1.85409 1.99336 1.86141 1.85966 1.91284 1.94036 1.89194 1.94870 1.90800 1.96404 1.88229 1.88186 1.87579 1.90703 1.96222 1.95796 1.87218 1.87445 1.88605 1.90856 1.96280 1.96528 1.87019 1.86489 1.88722 1.92648 1.94325 1.90506 1.90820 1.91357 1.86623 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0.00002 0.00000 0.00002 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 3.34748 2.72256 1.82376 2.56994 2.75623 2.53998 2.49964 2.50822 2.57176 2.99514 2.92712 2.93042 2.91456 2.91399 2.91886 2.91446 2.06099 2.06452 2.05790 2.05578 2.06362 2.06733 2.06419 2.06766 2.06564 2.06340 2.06654 2.06484 2.06976 2.85478 2.05894 2.06194 2.64367 2.64550 2.03737 2.63550 2.05100 2.63321 2.04978 2.03991 2.62691 2.04687 2.62854 2.04684 1.90450 2.12623 1.91048 2.24601 1.79528 1.79583 1.92225 1.86314 1.88149 1.94159 1.91262 1.94129 1.91402 1.94149 1.94292 1.89789 1.87836 1.88746 2.03179 1.90944 1.89047 1.86436 1.90585 1.85409 1.99335 1.86142 1.85966 1.91285 1.94035 1.89195 1.94869 1.90800 1.96405 1.88229 1.88185 1.87581 1.90702 1.96221 1.95797 1.87219 1.87444 1.88606 1.90855 1.96282 1.96528 1.87019 1.86488 1.88723 1.92648 1.94326 1.90504 1.90824 1.91355 1.86621 2.11206 2.10717 2.06323 1.92456 2.14352 2.21510 2.11879 2.08791 2.07648 2.11835 2.08521 2.07962 1.99863 2.12759 2.15696 2.07286 2.10629 2.10403 2.07354 2.10634 2.10330 2.08227 2.08133 2.11959 0.91041 3.02037 -1.17560 3.11228 0.00089 -1.68224 2.48523 0.46706 1.42286 -0.69286 -2.71102 -0.00062 3.13914 -3.10933 0.03043 -0.00090 3.13677 0.00006 -3.13960 0.00055 -3.13705 0.84250 2.94262 -1.23420 -1.21975 0.88037 2.98674 2.90948 -1.27358 0.83279 0.50281 -1.61190 2.65736 2.60038 0.48567 -1.52825 -1.54531 2.62316 0.60924 -1.15275 0.93426 3.02548 3.03832 -1.15785 0.93336 0.88419 2.97120 -1.22077 -1.12999 3.07192 0.98906 3.02676 0.94548 -1.13738 0.98607 -1.09521 3.10512 3.07564 0.99914 -1.13088 -1.09793 3.10876 0.97874 0.93694 -1.13956 3.01360 2.98319 -1.22460 0.91289 0.88531 2.96071 -1.18499 -1.16217 0.91323 3.05071 3.11146 0.98875 -1.06745 -1.03327 3.12721 1.07101 0.96488 -1.15783 3.06916 1.61442 -1.48553 -2.52546 0.65778 -0.48476 2.69848 -3.10443 0.04113 -0.00346 -3.14109 3.10540 -0.03606 0.00432 -3.13715 0.00169 -3.13683 3.13934 0.00082 -0.00337 3.13659 3.13810 -0.00513 -3.14029 -0.00068 -0.00176 3.13785 3.14112 0.00151 0.00116 -3.13846 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.000800 0.000171 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.678094e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 2 3 3 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 16 16 17 17 18 19 19 20 20 21 6 37 4 9 15 18 15 18 7 8 9 10 11 12 13 22 23 24 25 26 27 28 29 30 31 32 33 34 14 35 36 16 17 38 19 39 20 40 41 21 42 21 43 1.7714 1.4407 0.9651 1.36 1.4585 1.3441 1.3227 1.3273 1.3609 1.585 1.549 1.5507 1.5423 1.542 1.5446 1.5423 1.0906 1.0925 1.089 1.0879 1.092 1.094 1.0923 1.0942 1.0931 1.0919 1.0936 1.0927 1.0953 1.5107 1.0895 1.0911 1.399 1.3999 1.0781 1.3946 1.0853 1.3934 1.0847 1.0795 1.3901 1.0832 1.391 1.0831 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 6 4 4 9 3 15 2 2 2 7 7 8 6 6 6 10 10 11 6 6 6 13 13 22 3 3 3 6 6 24 7 7 7 26 26 27 7 7 7 29 29 30 7 7 7 32 32 33 8 8 8 14 14 35 13 13 16 3 3 5 14 14 19 14 14 20 4 4 5 16 16 21 17 17 21 1 1 19 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 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 21 21 21 37 9 15 15 18 18 7 8 9 8 9 9 10 11 12 11 12 12 13 22 23 22 23 23 6 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 14 35 36 35 36 36 16 17 17 5 38 38 19 39 39 20 40 40 5 41 41 21 42 42 21 43 43 19 20 20 109.119 121.8234 109.4623 128.6875 102.8619 102.8932 110.1364 106.7503 107.8008 111.2454 109.5851 111.2286 109.6658 111.239 111.3199 108.741 107.6231 108.1436 116.4134 109.4038 108.3157 106.8202 109.1967 106.2315 114.2109 106.6511 106.5509 109.5976 111.1745 108.4003 111.6522 109.3201 112.5313 107.8475 107.8227 107.4751 109.2649 112.4267 112.183 107.2679 107.3978 108.0629 109.3526 112.4602 112.6022 107.1539 106.8502 108.13 110.3791 111.3397 109.1521 109.3317 109.6394 106.9272 121.0119 120.732 118.2146 110.2691 122.8149 126.9159 121.3979 119.6277 118.9741 121.3725 119.4743 119.1532 114.5135 121.9016 123.5846 118.7657 120.6817 120.5524 118.8045 120.6848 120.5106 119.3045 119.251 121.4444 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 37 37 37 9 15 4 4 4 15 15 15 4 4 9 9 3 3 18 18 15 15 2 2 2 8 8 8 9 9 9 2 2 2 7 7 7 9 9 9 2 2 2 7 7 7 8 8 8 6 6 6 11 11 11 12 12 12 6 6 6 10 10 10 12 12 12 6 6 6 10 10 10 11 11 11 6 6 6 22 22 22 23 23 23 8 8 35 35 36 36 13 13 17 17 13 13 16 16 14 14 39 39 14 14 40 40 16 16 42 42 17 17 43 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 6 6 6 4 4 9 9 9 9 9 9 15 15 15 15 18 18 15 15 18 18 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 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56.5006 -62.7486 177.9141 176.2205 57.2458 -64.7952 -62.9066 178.1187 56.0777 53.6839 -65.2908 172.6682 170.925 -70.1635 52.3045 50.7248 169.6363 -67.8957 -66.5878 52.3237 174.7917 178.2673 56.6485 -61.1645 -59.2069 179.1743 61.3613 55.2784 -66.3405 175.8465 92.4887 -85.1255 -144.7111 37.6748 -27.7873 154.5985 -177.8714 2.3553 -0.1987 -179.9719 177.9269 -2.0654 0.2474 -179.7449 0.0972 -179.7271 179.872 0.0476 -0.193 179.7137 179.7993 -0.2939 -179.9259 -0.0391 -0.1013 179.7855 179.973 0.0861 0.066 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0529258123 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 285.6436999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;3;4;5;2;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.0395,2.8711,-1.1652;-2.4165,-.4907,1.7206;-1.3129,-2.6195,.0633;-.2491,-2.7563,-.7317;.0347,-3.926,1.1546;-2.3692,-.3684,.3137;-3.5795,.4864,-.2055;-1.0256,.308,-.0381;-2.4352,-1.7831,-.2973;-3.6672,1.7995,.5805;-3.4315,.8151,-1.6939;-4.9126,-.2516,-.0184;.1067,.1612,.9851;1.3523,.8284,.4711;-1.1307,-3.3218,1.1829;1.5895,2.1795,.7113;2.2791,.1271,-.2955;.5313,-3.5488,-.039;2.7159,2.8167,.2121;3.4141,.7436,-.8006;3.6224,2.0887,-.541;-1.178,1.3789,-.1824;-.6815,-.0639,-1.0063;-3.3357,-2.2996,.0354;-2.467,-1.7478,-1.3843;-3.8455,1.6366,1.6432;-4.4977,2.3988,.203;-2.7697,2.4118,.4875;-4.2892,1.4012,-2.0299;-3.3941,-.0761,-2.3223;-2.5418,1.4073,-1.9063;-5.7391,.4132,-.274;-5.0085,-1.1277,-.6594;-5.0913,-.5724,1.0105;.3233,-.8838,1.208;-.1862,.6256,1.9275;-3.2793,-.8267,1.9835;-1.8617,-3.3713,1.9738;.8864,2.752,1.305;2.1161,-.923,-.5064;1.4923,-3.869,-.4114;2.8825,3.8665,.414;4.1252,.1781,-1.3876; 0.000000 8.672986 0.000000 8.485862 2.914805 0.000000 7.734640 3.980473 1.335146 0.000000 8.753876 4.257936 2.171152 2.237639 0.000000 8.220187 1.412970 2.499150 3.360010 4.375196 0.000000 8.994185 2.453003 3.854380 4.677972 5.863593 1.570055 0.000000 6.680289 2.380138 2.943315 3.236346 4.524780 1.544840 2.565542 0.000000 8.848003 2.396405 1.445407 2.432073 3.577806 1.542416 2.543320 2.535143 0.000000 8.944455 2.847596 5.033619 5.844675 6.842125 2.540809 1.532872 3.095961 3.888865 0.000000 8.733027 3.793912 4.401430 4.879363 6.527356 2.561146 1.531360 2.964296 3.113439 2.489462 0.000000 10.493369 3.051496 4.309374 5.341345 6.273130 2.567567 1.535186 3.927041 2.925804 2.473176 2.477619 0.000000 6.024971 2.707768 3.255331 3.403761 4.091358 2.619418 3.887297 1.533141 3.447645 4.133967 4.485880 5.135167 0.000000 4.521689 4.183857 4.376952 4.106208 4.980708 3.912424 4.989742 2.486918 4.664331 5.113767 5.250948 6.376100 1.503641 0.000000 9.051936 3.155575 1.334073 2.182372 1.313031 3.318409 4.735680 3.831098 2.502068 5.746658 5.539239 5.017091 3.701581 4.888375 0.000000 3.987796 4.918901 5.645702 5.461149 6.315916 4.724526 5.515893 3.301929 5.737394 5.272000 5.732073 6.979891 2.519338 1.392629 6.155165 0.000000 3.988188 5.147308 4.536030 3.859529 4.854689 4.714234 5.870324 3.319725 5.086673 6.238849 5.919490 7.206985 2.522044 1.392297 5.070283 2.387807 0.000000 7.925140 4.597543 2.067671 1.310356 1.346651 4.318822 5.762750 4.159215 3.461900 6.827534 6.122598 6.364530 3.872102 4.482636 2.075251 5.873326 4.078368 0.000000 2.701713 6.289276 6.768006 6.382785 7.317206 6.001141 6.725784 4.511664 6.924728 6.474105 6.740141 8.225607 3.802266 2.424848 7.308926 1.387115 2.771735 6.734649 0.000000 2.702082 6.471074 5.865288 5.066821 6.086726 5.993750 7.023562 4.525749 6.391574 7.291575 6.904026 8.422313 3.803523 2.423893 6.412253 2.770707 1.386824 5.226412 2.410575 0.000000 1.734932 6.945189 6.847623 6.204711 7.205782 6.532056 7.385614 5.002822 7.193427 7.381061 7.260115 8.865436 4.290056 2.786767 7.405239 2.389441 2.390080 6.448910 1.385292 1.385651 0.000000 6.469167 2.941146 4.008235 4.273686 5.603598 2.172183 2.562097 1.091279 3.404755 2.637251 2.771459 4.078310 2.120400 2.670685 4.895202 3.016333 3.678523 5.217730 4.169517 4.676855 4.865823 0.000000 6.431937 3.260063 2.841471 2.740662 4.483114 2.164150 3.056533 1.092796 2.556153 3.860642 2.967823 4.348909 2.153479 2.667455 3.950728 3.624935 3.050750 3.814609 4.617848 4.179508 4.834651 1.734091 0.000000 9.915731 2.637637 2.048063 3.213095 3.906042 2.177367 2.807029 3.484434 1.090069 4.148439 3.563822 2.585278 4.336730 5.652558 2.687633 6.691488 6.125721 4.064408 7.926485 7.451125 8.246474 4.270201 3.623275 0.000000 8.816467 3.350132 2.046333 2.522298 4.177223 2.189861 2.760237 2.848888 1.088032 4.228978 2.755808 3.175711 3.985229 4.966523 3.294482 6.022445 5.217889 3.747445 7.088385 6.413645 7.246415 3.589227 2.483212 1.753490 0.000000 9.399767 2.563874 5.198499 6.154026 6.799808 2.822633 2.193551 3.541711 4.177218 1.089817 3.461589 2.732203 4.269636 5.389316 5.671675 5.540964 6.599156 6.991047 6.818557 7.711793 7.793940 3.242693 4.463495 4.282390 4.745594 0.000000 9.646417 3.870804 5.945162 6.745257 7.839032 3.492822 2.160339 4.060088 4.689569 1.091468 2.691276 2.691798 5.178618 6.063021 6.709793 6.112232 7.164774 7.792468 7.225619 8.145100 8.159988 3.494121 4.700028 4.842837 4.882350 1.755096 0.000000 7.995410 3.173197 5.255047 5.877787 6.962522 2.814244 2.200685 2.782751 4.280739 1.090440 2.783133 3.455631 3.685914 4.415692 6.003621 4.371065 5.596737 6.833882 5.507372 6.533081 6.482386 2.012222 3.566633 4.766725 4.571351 1.758969 1.751274 0.000000 9.483328 4.599147 5.422704 5.940723 7.564127 3.508579 2.160724 3.976562 4.071693 2.712864 1.091797 2.677046 5.472755 6.197546 6.527209 6.532850 6.911887 7.190508 7.490034 7.828417 8.079778 3.618470 4.026114 4.344024 3.695043 3.707291 2.454482 3.109230 0.000000 9.008439 4.179962 4.060920 4.427653 6.218257 2.843241 2.198024 3.312814 2.816638 3.466783 1.091122 2.764817 4.821858 5.581196 5.286125 6.255108 6.027842 5.716793 7.219657 7.024199 7.555876 3.406991 3.014996 3.241240 2.129243 4.343081 3.704059 3.804517 1.751910 0.000000 7.756820 4.095415 4.648121 4.896089 6.667229 2.848078 2.194908 2.645277 3.574791 2.757666 1.089754 3.455010 4.114270 4.599048 5.822279 4.951274 5.241643 6.123246 5.840940 6.093893 6.350239 2.198339 2.536761 4.259337 3.198892 3.788362 3.042664 2.606000 1.751788 1.760753 0.000000 11.091182 3.979339 5.376049 6.355721 7.362483 3.508879 2.161921 4.720515 3.967338 2.635259 2.739057 1.091101 5.985113 7.142517 6.108171 7.602502 8.023354 7.420947 8.803365 9.174266 9.514005 4.663117 5.132550 3.637513 4.075472 2.959389 2.389797 3.659418 2.482241 3.151776 3.725003 0.000000 10.826371 3.576142 4.050313 5.030867 6.046057 2.913633 2.203087 4.279103 2.679996 3.450362 2.707718 1.089780 5.525465 6.750164 4.821312 7.506651 7.403854 6.077505 8.716901 8.629161 9.211549 4.602601 4.469372 2.157405 2.714687 3.781012 3.666191 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4.174193 1.092019 3.473344 2.714749 4.419374 5.543596 5.734075 5.743367 6.709776 7.096688 7.012256 7.830419 7.942760 3.306392 4.502924 4.229486 4.731268 0.000000 9.732112 3.885292 5.986959 6.790338 7.916092 3.508520 2.166095 4.082305 4.711528 1.093983 2.681771 2.732568 5.260641 6.141598 6.777965 6.273124 7.166558 7.857711 7.370081 8.150994 8.223513 3.516016 4.673238 4.868294 4.885358 1.766801 0.000000 8.112505 3.104550 5.267777 5.927353 6.983134 2.795045 2.205222 2.800224 4.284396 1.092323 2.818875 3.471498 3.751278 4.497333 6.003632 4.529512 5.623781 6.880894 5.656966 6.573918 6.569470 2.034516 3.569224 4.745308 4.600530 1.765181 1.762854 0.000000 9.580473 4.633119 5.447882 5.943050 7.608994 3.525749 2.165256 4.004761 4.100029 2.752985 1.094158 2.666272 5.525806 6.264293 6.580610 6.722540 6.866532 7.210409 7.671450 7.798996 8.150038 3.697536 3.992846 4.408247 3.699937 3.724671 2.472309 3.198502 0.000000 8.968418 4.204010 4.063081 4.374063 6.224871 2.829360 2.204258 3.252422 2.856525 3.482660 1.093091 2.808765 4.757456 5.516374 5.320599 6.296043 5.855317 5.681535 7.249845 6.866387 7.487479 3.391759 2.889875 3.368292 2.154662 4.351627 3.714257 3.818702 1.761273 0.000000 7.825983 4.127081 4.743032 4.987886 6.756448 2.885413 2.200344 2.678705 3.682474 2.740222 1.091905 3.471472 4.160291 4.651620 5.914552 5.098618 5.203252 6.212483 5.975483 6.065752 6.396001 2.249143 2.544670 4.383766 3.335883 3.783149 2.972995 2.610115 1.761786 1.768404 0.000000 11.183961 4.003136 5.404423 6.373895 7.439706 3.524166 2.168212 4.746126 3.970798 2.634494 2.776484 1.093567 6.035877 7.202732 6.182968 7.742218 8.011782 7.469782 8.938725 9.174938 9.576213 4.706763 5.114166 3.662786 4.034449 2.904089 2.418621 3.675530 2.493507 3.234148 3.739950 0.000000 10.876314 3.653871 4.080280 5.022513 6.136130 2.937816 2.206640 4.289334 2.683530 3.464171 2.706028 1.092667 5.546924 6.775167 4.924044 7.602828 7.356820 6.113751 8.806570 8.592284 9.232353 4.630706 4.428760 2.238748 2.622415 3.771842 3.689438 4.353426 2.909451 2.572817 3.760009 1.759164 0.000000 10.986759 2.782616 4.366663 5.560460 6.163405 2.799533 2.210376 4.288676 3.117972 2.825152 3.478840 1.095267 5.271672 6.646742 4.848912 7.318062 7.499206 6.455276 8.633537 8.788294 9.276166 4.544838 4.833834 2.548037 3.614988 2.605860 3.209767 3.821183 3.714422 3.796105 4.358971 1.757805 1.771534 0.000000 6.528379 2.881683 2.546506 2.695301 2.955268 2.883000 4.397201 2.188297 3.204230 4.932933 5.029470 5.432507 1.089543 2.135186 2.716686 3.350555 2.690347 2.881673 4.526610 4.056014 4.785784 3.052956 2.556312 4.007228 3.850911 5.033690 5.987946 4.627663 6.090057 5.086249 4.836862 6.398868 5.647532 5.428196 0.000000 6.534103 2.481225 3.821804 4.272353 4.503326 2.883058 4.069170 2.161785 3.920882 4.032448 4.908919 5.242637 1.091126 2.140267 3.985556 2.657840 3.385394 4.611535 4.037384 4.553080 4.791119 2.455753 3.058341 4.600055 4.649123 3.985586 5.089981 3.536239 5.837788 5.332250 4.620800 6.044139 5.781466 5.166727 1.752122 0.000000 9.694726 0.965094 3.361662 4.610987 4.751393 1.979377 2.585036 3.251289 2.636621 2.964607 4.064430 2.689042 3.696627 5.176012 3.502044 5.874886 6.130128 5.237462 7.255642 7.464797 7.934465 3.710971 4.060396 2.420534 3.592003 2.488157 3.874339 3.511493 4.719468 4.417248 4.568875 3.569439 3.268857 2.081364 3.751292 3.403690 0.000000 9.759755 2.982067 2.130629 3.234238 2.154786 3.496972 4.821304 4.253466 2.849714 5.694091 5.864456 4.901670 4.043868 5.386202 1.078130 6.514185 5.814634 3.159372 7.767493 7.183589 8.037543 5.223744 4.616418 2.676834 3.797192 5.436408 6.659126 6.010350 6.758388 5.697088 6.279110 5.967928 4.833882 4.437858 3.267901 4.150548 3.015637 0.000000 4.877369 4.638435 5.924018 6.018975 6.595977 4.696686 5.411218 3.475105 5.908028 4.941097 5.810596 6.838217 2.736878 2.153218 6.282740 1.085343 3.389086 6.404292 2.142308 3.872407 3.377163 3.032640 4.087050 6.725777 6.361463 5.122925 5.752812 3.992697 6.588951 6.405620 5.106111 7.405574 7.477556 6.976606 3.668408 2.447732 5.528853 6.571958 0.000000 4.877662 5.123744 3.832252 2.961138 4.027262 4.550174 5.805595 3.348144 4.584430 6.474861 5.783417 7.004084 2.729020 2.151910 4.364453 3.387310 1.084701 3.104995 3.872429 2.142628 3.377997 3.968291 2.878405 5.598456 4.669446 6.905305 7.380460 5.977783 6.843383 5.603564 5.285595 7.895997 7.019071 7.307556 2.513838 3.718484 5.999717 5.268853 4.289487 0.000000 7.669778 5.711320 3.138452 2.103350 2.154681 5.320361 6.739025 4.934970 4.489905 7.809795 6.936897 7.399159 4.470232 4.764626 3.145022 6.125560 4.076365 1.079473 6.803166 5.015718 6.314107 5.936988 4.484464 5.136937 4.626608 8.054597 8.752542 7.700149 7.995331 6.415691 6.890589 8.444580 7.077657 7.501690 3.552990 5.302640 6.283914 4.173525 6.828807 3.047370 0.000000 2.873643 6.998833 7.746379 7.469650 8.209406 6.825564 7.474910 5.386888 7.874817 7.067097 7.498132 8.985229 4.690744 3.417646 8.177938 2.158678 3.870895 7.757259 1.083154 3.406081 2.153224 4.911756 5.609047 8.816411 8.122879 7.418248 7.727912 6.032023 8.224846 7.993757 6.580010 9.500786 9.534696 9.268179 5.463029 4.732108 7.920445 8.651972 2.473163 4.955572 7.874017 0.000000 2.872490 7.331738 6.291066 5.319579 6.328243 6.727955 7.769103 5.308307 6.937740 8.218235 7.481279 9.115653 4.687113 3.417400 6.813225 3.870233 2.157613 5.360993 3.405653 1.083141 2.153547 5.542722 4.801802 7.990365 6.879213 8.749666 9.011276 7.500819 8.434934 7.369743 6.724923 9.892200 9.182271 9.523048 4.763959 5.499948 8.258383 7.707267 4.955529 2.474645 4.957331 4.298251 0.000000 C16H22ClN3O 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 0 0 285.6436999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;3;4;5;2;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:6.0356,-.5453,.4952;-2.4541,-.4114,-1.5482;-2.1285,1.9055,.2957;-1.1578,2.4055,1.1064;-1.4508,3.7433,-.688;-2.2197,-.5828,-.1371;-2.9357,-1.8992,.3791;-.6848,-.6672,.0535;-2.8093,.6508,.5947;-2.6034,-3.0742,-.563;-2.4761,-2.2625,1.8055;-4.4713,-1.7333,.3962;.1773,.0867,-.9795;1.6433,-.0509,-.642;-2.2868,2.7153,-.7653;2.4167,-1.0779,-1.1936;2.2518,.8183,.2713;-.7843,3.5059,.4745;3.7597,-1.2389,-.8538;3.5922,.677,.6247;4.3303,-.3552,.0549;-.3728,-1.7117,.0227;-.4428,-.3055,1.0556;-3.8506,.784,.305;-2.7667,.5246,1.6744;-3.0119,-2.9165,-1.5634;-3.0413,-3.9936,-.1632;-1.5283,-3.2394,-.663;-3.038,-3.1339,2.1548;-2.654,-1.4541,2.5195;-1.4159,-2.5208,1.8437;-4.9381,-2.7012,.5992;-4.8081,-1.0436,1.1739;-4.8678,-1.3847,-.5635;-.0859,1.1432,-1.0201;-.0108,-.3259,-1.972;-3.4023,-.4642,-1.7199;-3.0023,2.5199,-1.5478;1.9682,-1.7647,-1.9044;1.67,1.6192,.7147;-.0144,4.1543,.8645;4.3489,-2.0355,-1.2914;4.053,1.3587,1.329; 0.4146252 0.1513071 0.1228610 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= 616 616 616 616 616 MxSgAt= 43 MxSgA2= 43. 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= 602 RedAO= T EigKep= 1.10D-06 NBF= 602 NBsUse= 600 1.00D-06 EigRej= 9.09D-07 NBFU= 600 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= 616 616 616 616 616 MxSgAt= 43 MxSgA2= 43. 1 -2.82710044e+00 -1.65100703e+00 2.54394824e-01 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 17 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.012717111 0.007006481 -0.005654832 0.000514472 -0.000467056 0.014037346 -0.011555901 0.003979300 0.002366459 0.006728933 0.005092066 -0.016801559 0.007913702 -0.009699558 0.009081391 0.002077656 0.001511105 -0.011087640 -0.002883334 0.001057575 -0.000653471 0.001632494 0.003671034 -0.003820626 -0.007097342 -0.001455727 -0.003944418 -0.000383481 0.005295689 0.002555646 0.000752091 0.001556973 -0.006027903 -0.005255344 -0.002697259 0.000581043 0.001213939 -0.002169381 0.003252002 -0.001262401 -0.001040598 0.001814160 -0.011452957 -0.000302899 0.011941000 -0.002937597 0.002839508 0.002737328 -0.000488681 -0.005313934 -0.001366972 0.016151295 -0.005557890 -0.004569479 -0.000088979 0.005018950 0.001479606 0.002680112 -0.003265618 -0.002726058 -0.006256527 -0.003577361 0.002644703 -0.000289379 -0.000497557 0.000931475 -0.000511598 -0.001071868 0.000520270 0.000449622 0.000768573 0.001573494 0.000874491 0.000655249 0.000032135 0.000156613 -0.001637725 0.001534967 -0.001505295 0.000518415 -0.001256237 0.001680138 0.000182007 -0.000171732 -0.001768015 0.000772064 0.000176570 0.000072316 -0.001436056 -0.000227714 0.001392178 0.000878322 0.000178701 -0.000903181 0.001702100 -0.000716826 0.000555045 -0.001376001 -0.001490475 0.001055216 -0.000441520 0.002394021 -0.001060967 -0.001081502 -0.000770879 -0.001351994 0.000184918 0.000435941 -0.001988868 -0.000816839 0.001348023 -0.000371198 0.000839199 -0.000280210 -0.001083744 0.000320314 0.000727373 -0.000489897 -0.000986224 0.000234689 0.000440442 0.000040468 -0.000168542 0.000750888 0.001035426 -0.000092138 0.001177925 -0.000033165 -0.000750635 0.016801559 0.004289598 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1322.95733668739 -1322.95741980011 -0.000083112715 -1322.95742018617 -0.000000386055 -1322.95742069846 -0.000000512295 -1322.95742071800 -0.000000019537 -1322.95742072403 -0.000000006037 -1322.95742072407 -0.000000000037 -1322.95742072408 -0.000000000012 -1322.95742072426 -0.000000000172 -1322.95742072409 0.000000000166 -1322.95742072 10 1.317997058755e+03 -6.762191996615e+03 2.289751196750e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605235525 LenY= 6604846773 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) PT249677.700S 2021-08-16T14:38:59.000 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 42 43 Cl O N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.324657 -0.263344 0.204776 -0.206221 -0.239794 0.374454 0.250655 -0.333360 -0.720702 -0.513126 -0.562277 -0.528486 -0.672548 0.605906 0.005108 -0.331516 -0.608378 -0.114453 -0.754432 -0.586288 0.887943 0.168492 0.187758 0.215595 0.204551 0.157715 0.154730 0.151871 0.159456 0.154840 0.160907 0.163945 0.157765 0.150999 0.147579 0.161234 0.271851 0.175328 0.152884 0.171736 0.168074 0.173678 0.170440 -0.00000 -101.55472 -19.12671 -14.40420 -14.34408 -14.31317 -10.23999 -10.23924 -10.23579 -10.22251 -10.21442 -10.18828 -10.18444 -10.18432 -10.18413 -10.17859 -10.17750 -10.16471 -10.16449 -10.15626 -10.15289 -10.15035 -9.46927 -7.23365 -7.22422 -7.22392 -1.08749 -1.03143 -0.91130 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Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 Cl O N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.332095 -0.276769 0.197851 -0.214476 -0.242785 0.497976 0.211127 -0.441856 -0.710127 -0.520961 -0.565320 -0.537831 -0.493636 0.401995 -0.012775 -0.124641 -0.773870 -0.113701 -0.896923 -0.460225 0.930283 0.171672 0.191083 0.217005 0.204905 0.156320 0.154521 0.153335 0.160534 0.156545 0.161735 0.164398 0.159803 0.152031 0.147496 0.155883 0.271681 0.182113 0.153969 0.174858 0.174918 0.176516 0.173249 -0.00000 -2.93177418e+00 -1.58943774e+00 2.24143941e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.4518 -4.0399 0.5697 8.4956 -131.4129 -145.8842 -138.5406 7.7469 -0.4803 6.6772 7.1997 -7.2716 0.0719 7.7469 -0.4803 6.6772 -228.5243 -76.0325 -5.7275 28.9538 1.3330 -21.6826 -6.6229 -11.5615 23.5854 20.8637 -8466.8947 -3193.9945 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0.000004750 0.000002523 -0.000002395 0.000006321 -0.000001195 -0.000000430 0.000002374 0.000000461 -0.000002788 -0.000003116 -0.000000042 -0.000000893 -0.000003819 0.000003337 -0.000000186 -0.000003899 0.000000248 -0.000002478 -0.000004520 -0.000008099 0.000004058 -0.000004658 0.000006023 -0.000001017 0.000000936 -0.000001197 -0.000003714 -0.000001190 -0.000009205 0.000003409 -0.000004480 0.000007562 0.000000143 -0.000000635 -0.000000764 285.6436999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;3;4;5;2;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.0912,2.8783,-1.1679;-2.453,-.4065,1.7587;-1.3009,-2.6145,.1241;-.2572,-2.7813,-.7317;.1305,-3.8745,1.2049;-2.3897,-.3422,.3208;-3.614,.4918,-.2426;-1.0407,.3296,-.0371;-2.4556,-1.7934,-.2219;-3.7459,1.8137,.541;-3.4264,.8189,-1.7378;-4.9415,-.2813,-.0822;.1123,.1317,.9679;1.3685,.8046,.4666;-1.0504,-3.2718,1.2694;1.6768,2.1194,.8318;2.2302,.1437,-.4169;.5729,-3.5431,-.0387;2.8115,2.7634,.3389;3.3699,.7671,-.9211;3.6451,2.0747,-.5347;-1.1879,1.4053,-.1407;-.7271,-.0317,-1.0193;-3.3304,-2.2969,.187;-2.5293,-1.804,-1.3073;-3.9959,1.6374,1.5893;-4.5466,2.4163,.1021;-2.8319,2.411,.5111;-4.3171,1.3345,-2.1091;-3.2932,-.0786,-2.3474;-2.5722,1.4763,-1.912;-5.7776,.3792,-.3281;-5.0054,-1.1441,-.7497;-5.1039,-.6309,.943;.3128,-.9256,1.1381;-.174,.5597,1.9299;-3.3268,-.7195,2.0229;-1.7377,-3.2813,2.1;1.0247,2.6532,1.5158;2.0085,-.8748,-.717;1.5191,-3.87,-.4427;3.0414,3.7802,.6329;4.0315,.2436,-1.6004; Gaussian 16 GINC-COPERNICIO PAULAPLA Optimization tebuconazole CONF155 octanol EM64L-G16RevC.01 123 C1[X(C16H22ClN3O)] 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 0 0 285.6436999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;3;4;5;2;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.0912,2.8783,-1.1679;-2.453,-.4065,1.7587;-1.3009,-2.6145,.1241;-.2572,-2.7813,-.7317;.1305,-3.8745,1.2049;-2.3897,-.3422,.3208;-3.614,.4918,-.2426;-1.0407,.3296,-.0371;-2.4556,-1.7934,-.2219;-3.7459,1.8137,.541;-3.4264,.8189,-1.7378;-4.9415,-.2813,-.0822;.1123,.1317,.9679;1.3685,.8046,.4666;-1.0504,-3.2718,1.2694;1.6768,2.1194,.8318;2.2302,.1437,-.4169;.5729,-3.5431,-.0387;2.8115,2.7634,.3389;3.3699,.7671,-.9211;3.6451,2.0747,-.5347;-1.1879,1.4053,-.1407;-.7271,-.0317,-1.0193;-3.3304,-2.2969,.187;-2.5293,-1.804,-1.3073;-3.9959,1.6374,1.5893;-4.5466,2.4163,.1021;-2.8319,2.411,.5111;-4.3171,1.3345,-2.1091;-3.2932,-.0786,-2.3474;-2.5722,1.4763,-1.912;-5.7776,.3792,-.3281;-5.0054,-1.1441,-.7497;-5.1039,-.6309,.943;.3128,-.9256,1.1381;-.174,.5597,1.9299;-3.3268,-.7195,2.0229;-1.7377,-3.2813,2.1;1.0247,2.6532,1.5158;2.0085,-.8748,-.717;1.5191,-3.87,-.4427;3.0414,3.7802,.6329;4.0315,.2436,-1.6004; Optimization tebuconazole CONF155 octanol 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 42 43 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 4.5500000 4.5500000 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/tebuconazole/octanol/CONF155/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 R43 R44 1 2 2 3 3 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 16 16 17 17 18 19 19 20 20 21 6 37 4 9 15 18 15 18 7 8 9 10 11 12 13 22 23 24 25 26 27 28 29 30 31 32 33 34 14 35 36 16 17 38 19 39 20 40 41 21 42 21 43 1.7714 1.4407 0.9651 1.36 1.4585 1.3441 1.3227 1.3273 1.3609 1.585 1.549 1.5507 1.5423 1.542 1.5446 1.5423 1.0906 1.0925 1.089 1.0879 1.092 1.094 1.0923 1.0942 1.0931 1.0919 1.0936 1.0927 1.0953 1.5107 1.0895 1.0911 1.399 1.3999 1.0781 1.3946 1.0853 1.3934 1.0847 1.0795 1.3901 1.0832 1.391 1.0831 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 6 4 4 9 3 15 2 2 2 7 7 8 6 6 6 10 10 11 6 6 6 13 13 22 3 3 3 6 6 24 7 7 7 26 26 27 7 7 7 29 29 30 7 7 7 32 32 33 8 8 8 14 14 35 13 13 16 3 3 5 14 14 19 14 14 20 4 4 5 16 16 21 17 17 21 1 1 19 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 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 21 21 21 37 9 15 15 18 18 7 8 9 8 9 9 10 11 12 11 12 12 13 22 23 22 23 23 6 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 14 35 36 35 36 36 16 17 17 5 38 38 19 39 39 20 40 40 5 41 41 21 42 42 21 43 43 19 20 20 109.119 121.8234 109.4623 128.6875 102.8619 102.8932 110.1364 106.7503 107.8008 111.2454 109.5851 111.2286 109.6658 111.239 111.3199 108.741 107.6231 108.1436 116.4134 109.4038 108.3157 106.8202 109.1967 106.2315 114.2109 106.6511 106.5509 109.5976 111.1745 108.4003 111.6522 109.3201 112.5313 107.8475 107.8227 107.4751 109.2649 112.4267 112.183 107.2679 107.3978 108.0629 109.3526 112.4602 112.6022 107.1539 106.8502 108.13 110.3791 111.3397 109.1521 109.3317 109.6394 106.9272 121.0119 120.732 118.2146 110.2691 122.8149 126.9159 121.3979 119.6277 118.9741 121.3725 119.4743 119.1532 114.5135 121.9016 123.5846 118.7657 120.6817 120.5524 118.8045 120.6848 120.5106 119.3045 119.251 121.4444 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 37 37 37 9 15 4 4 4 15 15 15 4 4 9 9 3 3 18 18 15 15 2 2 2 8 8 8 9 9 9 2 2 2 7 7 7 9 9 9 2 2 2 7 7 7 8 8 8 6 6 6 11 11 11 12 12 12 6 6 6 10 10 10 12 12 12 6 6 6 10 10 10 11 11 11 6 6 6 22 22 22 23 23 23 8 8 35 35 36 36 13 13 17 17 13 13 16 16 14 14 39 39 14 14 40 40 16 16 42 42 17 17 43 43 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 6 6 6 4 4 9 9 9 9 9 9 15 15 15 15 18 18 15 15 18 18 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 7 8 9 18 18 6 24 25 6 24 25 5 38 5 38 5 41 3 38 4 41 10 11 12 10 11 12 10 11 12 13 22 23 13 22 23 13 22 23 3 24 25 3 24 25 3 24 25 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 14 35 36 14 35 36 14 35 36 16 17 16 17 16 17 19 39 19 39 20 40 20 40 21 42 21 42 21 43 21 43 1 20 1 20 1 19 1 19 52.1608 173.0522 -67.3582 178.3226 0.0515 -96.3801 142.3991 26.767 81.5314 -39.6894 -155.3215 -0.0356 179.859 -178.1536 1.741 -0.0522 179.724 0.0033 -179.8859 0.0321 -179.7399 48.2715 168.5998 -70.715 -69.8864 50.4419 171.1271 166.7002 -72.9715 47.7137 28.8095 -92.3556 152.2554 148.9909 27.8258 -87.5632 -88.5394 150.2955 34.9065 -66.0511 53.5255 173.3429 174.0806 -66.3428 53.4747 50.6574 170.2339 -69.9486 -64.7399 176.0109 56.6736 173.4242 54.1751 -65.1623 56.5006 -62.7486 177.9141 176.2205 57.2458 -64.7952 -62.9066 178.1187 56.0777 53.6839 -65.2908 172.6682 170.925 -70.1635 52.3045 50.7248 169.6363 -67.8957 -66.5878 52.3237 174.7917 178.2673 56.6485 -61.1645 -59.2069 179.1743 61.3613 55.2784 -66.3405 175.8465 92.4887 -85.1255 -144.7111 37.6748 -27.7873 154.5985 -177.8714 2.3553 -0.1987 -179.9719 177.9269 -2.0654 0.2474 -179.7449 0.0972 -179.7271 179.872 0.0476 -0.193 179.7137 179.7993 -0.2939 -179.9259 -0.0391 -0.1013 179.7855 179.973 0.0861 0.066 -179.8208 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00090 0.00155 0.00264 0.00317 0.00359 0.00432 0.00478 0.00539 0.01012 0.01290 0.01609 0.01656 0.01727 0.01742 0.02025 0.02247 0.02350 0.02566 0.02649 0.02867 0.02903 0.03616 0.03807 0.03836 0.04251 0.04343 0.04407 0.04433 0.04490 0.04546 0.04577 0.04663 0.04694 0.04718 0.04939 0.05044 0.05642 0.05805 0.06592 0.07325 0.07494 0.07714 0.08165 0.08381 0.08826 0.10907 0.11088 0.11219 0.11503 0.11691 0.11768 0.11830 0.11857 0.12441 0.12572 0.12745 0.13412 0.14107 0.14402 0.14581 0.14847 0.14924 0.15019 0.15575 0.16269 0.17541 0.17912 0.18229 0.18580 0.18777 0.19070 0.19758 0.20227 0.20617 0.21442 0.22765 0.23409 0.24719 0.24853 0.25539 0.26098 0.26975 0.27258 0.27619 0.29180 0.29239 0.31008 0.31361 0.32179 0.32875 0.33033 0.33112 0.33260 0.33307 0.33456 0.33536 0.33636 0.34010 0.34114 0.34212 0.34260 0.34400 0.34533 0.34962 0.35154 0.35353 0.35683 0.35920 0.36065 0.36805 0.36911 0.37415 0.40558 0.40883 0.41670 0.44732 0.46094 0.46211 0.49376 0.49998 0.50202 0.51921 0.56027 Angle between quadratic step and forces= 73.05 degrees. 1 2 0.00017704 0.00000002 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 3.34751 2.72258 1.82376 2.56995 2.75624 2.53997 2.49963 2.50822 2.57176 2.99515 2.92711 2.93043 2.91455 2.91399 2.91886 2.91446 2.06099 2.06453 2.05790 2.05578 2.06362 2.06733 2.06419 2.06766 2.06564 2.06340 2.06654 2.06484 2.06975 2.85478 2.05894 2.06193 2.64368 2.64550 2.03737 2.63549 2.05100 2.63322 2.04979 2.03991 2.62691 2.04686 2.62853 2.04684 1.90449 2.12622 1.91048 2.24602 1.79528 1.79583 1.92224 1.86314 1.88148 1.94160 1.91262 1.94130 1.91403 1.94149 1.94290 1.89789 1.87838 1.88746 2.03180 1.90946 1.89047 1.86436 1.90584 1.85409 1.99336 1.86141 1.85966 1.91284 1.94036 1.89194 1.94870 1.90800 1.96404 1.88229 1.88186 1.87579 1.90703 1.96222 1.95796 1.87218 1.87445 1.88605 1.90856 1.96280 1.96528 1.87019 1.86489 1.88722 1.92648 1.94325 1.90506 1.90820 1.91357 1.86623 2.11206 2.10717 2.06323 1.92456 2.14352 2.21510 2.11879 2.08790 2.07649 2.11835 2.08522 2.07962 1.99864 2.12758 2.15696 2.07285 2.10629 2.10404 2.07353 2.10635 2.10331 2.08226 2.08132 2.11960 0.91038 3.02033 -1.17562 3.11232 0.00090 -1.68215 2.48533 0.46717 1.42299 -0.69271 -2.71087 -0.00062 3.13913 -3.10937 0.03039 -0.00091 3.13678 0.00006 -3.13960 0.00056 -3.13705 0.84250 2.94262 -1.23421 -1.21975 0.88038 2.98673 2.90947 -1.27359 0.83276 0.50282 -1.61191 2.65736 2.60038 0.48565 -1.52827 -1.54530 2.62315 0.60923 -1.15281 0.93420 3.02540 3.03828 -1.15790 0.93331 0.88414 2.97114 -1.22083 -1.12993 3.07197 0.98914 3.02682 0.94553 -1.13730 0.98612 -1.09517 3.10519 3.07563 0.99913 -1.13089 -1.09793 3.10876 0.97874 0.93696 -1.13954 3.01363 2.98320 -1.22458 0.91289 0.88532 2.96071 -1.18500 -1.16218 0.91322 3.05069 3.11135 0.98870 -1.06752 -1.03336 3.12718 1.07096 0.96479 -1.15786 3.06910 1.61423 -1.48572 -2.52568 0.65755 -0.48498 2.69825 -3.10444 0.04111 -0.00347 -3.14110 3.10541 -0.03605 0.00432 -3.13714 0.00170 -3.13683 3.13936 0.00083 -0.00337 3.13660 3.13809 -0.00513 -3.14030 -0.00068 -0.00177 3.13785 3.14112 0.00150 0.00115 -3.13847 -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 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-0.00004 -0.00004 -0.00004 -0.00003 -0.00003 -0.00003 -0.00001 -0.00002 -0.00002 -0.00000 0.00012 0.00007 0.00009 0.00009 0.00005 0.00007 0.00011 0.00006 0.00008 0.00013 0.00014 0.00016 0.00017 0.00016 0.00017 0.00001 0.00003 0.00001 0.00002 -0.00001 -0.00002 -0.00000 -0.00002 -0.00000 -0.00000 -0.00002 -0.00002 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00004 -0.00002 0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00002 -0.00000 0.00001 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 -0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00002 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00002 -0.00000 -0.00002 -0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00002 -0.00002 0.00001 -0.00002 0.00000 0.00000 -0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00003 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00010 0.00010 0.00009 -0.00008 -0.00001 -0.00011 -0.00013 -0.00014 -0.00020 -0.00022 -0.00023 -0.00000 0.00002 0.00008 0.00010 0.00002 -0.00001 0.00001 -0.00001 -0.00002 0.00001 -0.00002 -0.00002 0.00000 -0.00002 -0.00002 -0.00000 0.00000 -0.00000 0.00002 0.00003 0.00004 0.00004 0.00003 0.00004 0.00004 0.00001 0.00003 0.00002 0.00006 0.00007 0.00008 0.00005 0.00006 0.00007 0.00007 0.00008 0.00009 -0.00007 -0.00005 -0.00008 -0.00007 -0.00005 -0.00009 -0.00006 -0.00004 -0.00007 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00004 -0.00003 -0.00004 -0.00004 -0.00004 -0.00003 -0.00003 -0.00003 -0.00001 -0.00002 -0.00002 -0.00000 0.00012 0.00007 0.00009 0.00009 0.00005 0.00007 0.00011 0.00006 0.00008 0.00013 0.00014 0.00016 0.00017 0.00016 0.00017 0.00001 0.00003 0.00001 0.00002 -0.00001 -0.00002 -0.00000 -0.00002 -0.00000 -0.00000 -0.00002 -0.00002 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 3.34748 2.72256 1.82377 2.56994 2.75623 2.53998 2.49964 2.50822 2.57176 2.99514 2.92712 2.93041 2.91457 2.91399 2.91887 2.91446 2.06099 2.06452 2.05790 2.05578 2.06362 2.06732 2.06418 2.06766 2.06564 2.06340 2.06654 2.06484 2.06976 2.85478 2.05893 2.06194 2.64367 2.64551 2.03737 2.63550 2.05100 2.63320 2.04978 2.03991 2.62691 2.04687 2.62854 2.04684 1.90450 2.12623 1.91048 2.24601 1.79528 1.79583 1.92225 1.86315 1.88150 1.94159 1.91262 1.94129 1.91402 1.94150 1.94292 1.89789 1.87836 1.88746 2.03180 1.90944 1.89047 1.86436 1.90585 1.85410 1.99335 1.86142 1.85966 1.91285 1.94034 1.89195 1.94868 1.90800 1.96404 1.88229 1.88186 1.87582 1.90702 1.96221 1.95797 1.87219 1.87444 1.88606 1.90855 1.96282 1.96527 1.87019 1.86488 1.88723 1.92647 1.94326 1.90504 1.90823 1.91356 1.86622 2.11205 2.10718 2.06323 1.92456 2.14352 2.21510 2.11879 2.08791 2.07648 2.11835 2.08521 2.07962 1.99863 2.12759 2.15696 2.07286 2.10629 2.10403 2.07354 2.10635 2.10330 2.08227 2.08133 2.11959 0.91048 3.02043 -1.17553 3.11224 0.00089 -1.68226 2.48521 0.46703 1.42279 -0.69293 -2.71110 -0.00062 3.13915 -3.10929 0.03048 -0.00090 3.13677 0.00007 -3.13961 0.00054 -3.13705 0.84248 2.94260 -1.23421 -1.21977 0.88035 2.98673 2.90947 -1.27359 0.83278 0.50285 -1.61187 2.65739 2.60041 0.48570 -1.52823 -1.54530 2.62318 0.60925 -1.15275 0.93427 3.02549 3.03833 -1.15784 0.93338 0.88421 2.97123 -1.22074 -1.12999 3.07192 0.98906 3.02676 0.94548 -1.13738 0.98607 -1.09521 3.10511 3.07563 0.99913 -1.13090 -1.09794 3.10875 0.97872 0.93693 -1.13957 3.01359 2.98316 -1.22463 0.91286 0.88529 2.96068 -1.18501 -1.16219 0.91320 3.05069 3.11147 0.98877 -1.06743 -1.03326 3.12723 1.07102 0.96490 -1.15780 3.06918 1.61436 -1.48558 -2.52552 0.65772 -0.48482 2.69842 -3.10443 0.04114 -0.00346 -3.14108 3.10540 -0.03607 0.00431 -3.13716 0.00169 -3.13683 3.13934 0.00081 -0.00337 3.13659 3.13810 -0.00513 -3.14030 -0.00068 -0.00177 3.13785 3.14112 0.00151 0.00116 -3.13846 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.000770 0.000177 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.100273e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 2 3 3 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 16 16 17 17 18 19 19 20 20 21 6 37 4 9 15 18 15 18 7 8 9 10 11 12 13 22 23 24 25 26 27 28 29 30 31 32 33 34 14 35 36 16 17 38 19 39 20 40 41 21 42 21 43 1.7714 1.4407 0.9651 1.36 1.4585 1.3441 1.3227 1.3273 1.3609 1.585 1.549 1.5507 1.5423 1.542 1.5446 1.5423 1.0906 1.0925 1.089 1.0879 1.092 1.094 1.0923 1.0942 1.0931 1.0919 1.0936 1.0927 1.0953 1.5107 1.0895 1.0911 1.399 1.3999 1.0781 1.3946 1.0853 1.3934 1.0847 1.0795 1.3901 1.0832 1.391 1.0831 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 6 4 4 9 3 15 2 2 2 7 7 8 6 6 6 10 10 11 6 6 6 13 13 22 3 3 3 6 6 24 7 7 7 26 26 27 7 7 7 29 29 30 7 7 7 32 32 33 8 8 8 14 14 35 13 13 16 3 3 5 14 14 19 14 14 20 4 4 5 16 16 21 17 17 21 1 1 19 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 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 21 21 21 37 9 15 15 18 18 7 8 9 8 9 9 10 11 12 11 12 12 13 22 23 22 23 23 6 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 14 35 36 35 36 36 16 17 17 5 38 38 19 39 39 20 40 40 5 41 41 21 42 42 21 43 43 19 20 20 109.119 121.8234 109.4623 128.6875 102.8619 102.8932 110.1364 106.7503 107.8008 111.2454 109.5851 111.2286 109.6658 111.239 111.3199 108.741 107.6231 108.1436 116.4134 109.4038 108.3157 106.8202 109.1967 106.2315 114.2109 106.6511 106.5509 109.5976 111.1745 108.4003 111.6522 109.3201 112.5313 107.8475 107.8227 107.4751 109.2649 112.4267 112.183 107.2679 107.3978 108.0629 109.3526 112.4602 112.6022 107.1539 106.8502 108.13 110.3791 111.3397 109.1521 109.3317 109.6394 106.9272 121.0119 120.732 118.2146 110.2691 122.8149 126.9159 121.3979 119.6277 118.9741 121.3725 119.4743 119.1532 114.5135 121.9016 123.5846 118.7657 120.6817 120.5524 118.8045 120.6848 120.5106 119.3045 119.251 121.4444 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 37 37 37 9 15 4 4 4 15 15 15 4 4 9 9 3 3 18 18 15 15 2 2 2 8 8 8 9 9 9 2 2 2 7 7 7 9 9 9 2 2 2 7 7 7 8 8 8 6 6 6 11 11 11 12 12 12 6 6 6 10 10 10 12 12 12 6 6 6 10 10 10 11 11 11 6 6 6 22 22 22 23 23 23 8 8 35 35 36 36 13 13 17 17 13 13 16 16 14 14 39 39 14 14 40 40 16 16 42 42 17 17 43 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 6 6 6 4 4 9 9 9 9 9 9 15 15 15 15 18 18 15 15 18 18 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 7 8 9 18 18 6 24 25 6 24 25 5 38 5 38 5 41 3 38 4 41 10 11 12 10 11 12 10 11 12 13 22 23 13 22 23 13 22 23 3 24 25 3 24 25 3 24 25 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 14 35 36 14 35 36 14 35 36 16 17 16 17 16 17 19 39 19 39 20 40 20 40 21 42 21 42 21 43 21 43 1 20 1 20 1 19 1 52.1608 173.0522 -67.3582 178.3226 0.0515 -96.3801 142.3991 26.767 81.5314 -39.6894 -155.3215 -0.0356 179.859 -178.1536 1.741 -0.0522 179.724 0.0033 -179.8859 0.0321 -179.7399 48.2715 168.5998 -70.715 -69.8864 50.4419 171.1271 166.7002 -72.9715 47.7137 28.8095 -92.3556 152.2554 148.9909 27.8258 -87.5632 -88.5394 150.2955 34.9065 -66.0511 53.5255 173.3429 174.0806 -66.3428 53.4747 50.6574 170.2339 -69.9486 -64.7399 176.0109 56.6736 173.4242 54.1751 -65.1623 56.5006 -62.7486 177.9141 176.2205 57.2458 -64.7952 -62.9066 178.1187 56.0777 53.6839 -65.2908 172.6682 170.925 -70.1635 52.3045 50.7248 169.6363 -67.8957 -66.5878 52.3237 174.7917 178.2673 56.6485 -61.1645 -59.2069 179.1743 61.3613 55.2784 -66.3405 175.8465 92.4887 -85.1255 -144.7111 37.6748 -27.7873 154.5985 -177.8714 2.3553 -0.1987 -179.9719 177.9269 -2.0654 0.2474 -179.7449 0.0972 -179.7271 179.872 0.0476 -0.193 179.7137 179.7993 -0.2939 -179.9259 -0.0391 -0.1013 179.7855 179.973 0.0861 0.066 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 623 A 602 A 602 949 623 82 82 1831.5438524042 43 43 43 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 -0.0529606944 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 8.733182 0.000000 8.526339 2.978981 0.000000 7.799104 4.082011 1.359961 0.000000 8.708507 4.359785 2.191886 2.257335 0.000000 8.279538 1.440729 2.527281 3.406438 4.428228 0.000000 9.073674 2.481941 3.890274 4.713872 5.931343 1.584964 0.000000 6.736005 2.400268 2.959999 3.282374 4.537456 1.548958 2.586623 0.000000 8.925989 2.417939 1.458537 2.463473 3.613102 1.550716 2.562146 2.558020 0.000000 9.063587 2.843191 5.075524 5.908031 6.915385 2.556590 1.542311 3.139307 3.906172 0.000000 8.781506 3.830706 4.446606 4.900705 6.583142 2.580828 1.542016 2.970406 3.172384 2.506944 0.000000 10.574336 3.097966 4.328984 5.349206 6.347594 2.584189 1.544595 3.948651 2.912979 2.491378 2.499393 0.000000 6.074077 2.737796 3.201706 3.392760 4.013246 2.627401 3.934508 1.542265 3.422879 4.230527 4.507251 5.178256 0.000000 4.563971 4.211877 4.351238 4.115497 4.896075 3.931962 5.042440 2.506676 4.674138 5.213592 5.277350 6.426251 1.510686 0.000000 9.026785 3.227515 1.344095 2.207750 1.327293 3.357989 4.798295 3.831145 2.526801 5.801669 5.605586 5.090272 3.609289 4.807585 0.000000 4.028970 4.928916 5.637142 5.495596 6.201350 4.780908 5.638807 3.367941 5.787689 5.439165 5.859779 7.099382 2.533186 1.398975 6.057586 0.000000 4.028243 5.193080 4.513243 3.852544 4.815087 4.703572 5.857181 3.298106 5.074199 6.278617 5.847880 7.192100 2.530510 1.399937 5.027133 2.401831 0.000000 7.932451 4.714342 2.097626 1.322750 1.360919 4.376249 5.818305 4.195445 3.502435 6.905365 6.156944 6.407007 3.837968 4.448697 2.102360 5.834414 4.059863 0.000000 2.735115 6.306952 6.773397 6.426963 7.210984 6.057775 6.839918 4.572007 6.987169 6.628897 6.855976 8.340017 3.821846 2.436205 7.225165 1.394644 2.787747 6.702626 0.000000 2.735090 6.516461 5.860388 5.077687 6.046295 5.995462 7.022213 4.519522 6.401697 7.339538 6.845408 8.419189 3.818908 2.435691 6.375742 2.787099 1.393439 5.213402 2.425806 0.000000 1.771429 6.971483 6.847258 6.232724 7.125363 6.556763 7.435374 5.024820 7.230352 7.473442 7.282159 8.915416 4.302707 2.792544 7.340782 2.396524 2.396705 6.422118 1.390102 1.390960 0.000000 6.530781 2.913896 4.030097 4.329292 5.605765 2.170534 2.594409 1.090629 3.441718 2.678690 2.811668 4.115580 2.131083 2.695312 4.887027 3.108411 3.653919 5.253333 4.250756 4.667945 4.894940 0.000000 6.507061 3.291844 2.882277 2.804227 4.522067 2.157871 3.035100 1.092501 2.593686 3.867000 2.919942 4.324574 2.163375 2.701581 3.980101 3.719189 3.023098 3.870586 4.709359 4.175284 4.877195 1.746176 0.000000 9.976984 2.610316 2.055114 3.243877 3.937275 2.173353 2.835844 3.491636 1.088994 4.146689 3.663586 2.594356 4.284858 5.637092 2.705654 6.707552 6.102567 4.103595 7.959337 7.450470 8.263648 4.289978 3.655589 0.000000 8.945161 3.370320 2.052995 2.539467 4.203821 2.192463 2.753388 2.895178 1.087871 4.240793 2.805289 3.104488 3.987738 5.014464 3.313785 6.136850 5.219203 3.775919 7.217704 6.446808 7.332440 3.668826 2.544095 1.765579 0.000000 9.576930 2.566527 5.242988 6.236193 6.896092 2.847543 2.194105 3.617905 4.174193 1.092019 3.473344 2.714749 4.419374 5.543596 5.734075 5.743367 6.709776 7.096688 7.012256 7.830419 7.942760 3.306392 4.502924 4.229486 4.731268 0.000000 9.732112 3.885292 5.986959 6.790338 7.916092 3.508520 2.166095 4.082305 4.711528 1.093983 2.681771 2.732568 5.260641 6.141598 6.777965 6.273124 7.166558 7.857711 7.370081 8.150994 8.223513 3.516016 4.673238 4.868294 4.885358 1.766801 0.000000 8.112505 3.104550 5.267777 5.927353 6.983134 2.795045 2.205222 2.800224 4.284396 1.092323 2.818875 3.471498 3.751278 4.497333 6.003632 4.529512 5.623781 6.880894 5.656966 6.573918 6.569470 2.034516 3.569224 4.745308 4.600530 1.765181 1.762854 0.000000 9.580473 4.633119 5.447882 5.943050 7.608994 3.525749 2.165256 4.004761 4.100029 2.752985 1.094158 2.666272 5.525806 6.264293 6.580610 6.722540 6.866532 7.210409 7.671450 7.798996 8.150038 3.697536 3.992846 4.408247 3.699937 3.724671 2.472309 3.198502 0.000000 8.968418 4.204010 4.063081 4.374063 6.224871 2.829360 2.204258 3.252422 2.856525 3.482660 1.093091 2.808765 4.757456 5.516374 5.320599 6.296043 5.855317 5.681535 7.249845 6.866387 7.487479 3.391759 2.889875 3.368292 2.154662 4.351627 3.714257 3.818702 1.761273 0.000000 7.825983 4.127081 4.743032 4.987886 6.756448 2.885413 2.200344 2.678705 3.682474 2.740222 1.091905 3.471472 4.160291 4.651620 5.914552 5.098618 5.203252 6.212483 5.975483 6.065752 6.396001 2.249143 2.544670 4.383766 3.335883 3.783149 2.972995 2.610115 1.761786 1.768404 0.000000 11.183961 4.003136 5.404423 6.373895 7.439706 3.524166 2.168212 4.746126 3.970798 2.634494 2.776484 1.093567 6.035877 7.202732 6.182968 7.742218 8.011782 7.469782 8.938725 9.174938 9.576213 4.706763 5.114166 3.662786 4.034449 2.904089 2.418621 3.675530 2.493507 3.234148 3.739950 0.000000 10.876314 3.653871 4.080280 5.022513 6.136130 2.937816 2.206640 4.289334 2.683530 3.464171 2.706028 1.092667 5.546924 6.775167 4.924044 7.602828 7.356820 6.113751 8.806570 8.592284 9.232353 4.630706 4.428760 2.238748 2.622415 3.771842 3.689438 4.353426 2.909451 2.572817 3.760009 1.759164 0.000000 10.986759 2.782616 4.366663 5.560460 6.163405 2.799533 2.210376 4.288676 3.117972 2.825152 3.478840 1.095267 5.271672 6.646742 4.848912 7.318062 7.499206 6.455276 8.633537 8.788294 9.276166 4.544838 4.833834 2.548037 3.614988 2.605860 3.209767 3.821183 3.714422 3.796105 4.358971 1.757805 1.771534 0.000000 6.528379 2.881683 2.546506 2.695301 2.955268 2.883000 4.397201 2.188297 3.204230 4.932933 5.029470 5.432507 1.089543 2.135186 2.716686 3.350555 2.690347 2.881673 4.526610 4.056014 4.785784 3.052956 2.556312 4.007228 3.850911 5.033690 5.987946 4.627663 6.090057 5.086249 4.836862 6.398868 5.647532 5.428196 0.000000 6.534103 2.481225 3.821804 4.272353 4.503326 2.883058 4.069170 2.161785 3.920882 4.032448 4.908919 5.242637 1.091126 2.140267 3.985556 2.657840 3.385394 4.611535 4.037384 4.553080 4.791119 2.455753 3.058341 4.600055 4.649123 3.985586 5.089981 3.536239 5.837788 5.332250 4.620800 6.044139 5.781466 5.166727 1.752122 0.000000 9.694726 0.965094 3.361662 4.610987 4.751393 1.979377 2.585036 3.251289 2.636621 2.964607 4.064430 2.689042 3.696627 5.176012 3.502044 5.874886 6.130128 5.237462 7.255642 7.464797 7.934465 3.710971 4.060396 2.420534 3.592003 2.488157 3.874339 3.511493 4.719468 4.417248 4.568875 3.569439 3.268857 2.081364 3.751292 3.403690 0.000000 9.759755 2.982067 2.130629 3.234238 2.154786 3.496972 4.821304 4.253466 2.849714 5.694091 5.864456 4.901670 4.043868 5.386202 1.078130 6.514185 5.814634 3.159372 7.767493 7.183589 8.037543 5.223744 4.616418 2.676834 3.797192 5.436408 6.659126 6.010350 6.758388 5.697088 6.279110 5.967928 4.833882 4.437858 3.267901 4.150548 3.015637 0.000000 4.877369 4.638435 5.924018 6.018975 6.595977 4.696686 5.411218 3.475105 5.908028 4.941097 5.810596 6.838217 2.736878 2.153218 6.282740 1.085343 3.389086 6.404292 2.142308 3.872407 3.377163 3.032640 4.087050 6.725777 6.361463 5.122925 5.752812 3.992697 6.588951 6.405620 5.106111 7.405574 7.477556 6.976606 3.668408 2.447732 5.528853 6.571958 0.000000 4.877662 5.123744 3.832252 2.961138 4.027262 4.550174 5.805595 3.348144 4.584430 6.474861 5.783417 7.004084 2.729020 2.151910 4.364453 3.387310 1.084701 3.104995 3.872429 2.142628 3.377997 3.968291 2.878405 5.598456 4.669446 6.905305 7.380460 5.977783 6.843383 5.603564 5.285595 7.895997 7.019071 7.307556 2.513838 3.718484 5.999717 5.268853 4.289487 0.000000 7.669778 5.711320 3.138452 2.103350 2.154681 5.320361 6.739025 4.934970 4.489905 7.809795 6.936897 7.399159 4.470232 4.764626 3.145022 6.125560 4.076365 1.079473 6.803166 5.015718 6.314107 5.936988 4.484464 5.136937 4.626608 8.054597 8.752542 7.700149 7.995331 6.415691 6.890589 8.444580 7.077657 7.501690 3.552990 5.302640 6.283914 4.173525 6.828807 3.047370 0.000000 2.873643 6.998833 7.746379 7.469650 8.209406 6.825564 7.474910 5.386888 7.874817 7.067097 7.498132 8.985229 4.690744 3.417646 8.177938 2.158678 3.870895 7.757259 1.083154 3.406081 2.153224 4.911756 5.609047 8.816411 8.122879 7.418248 7.727912 6.032023 8.224846 7.993757 6.580010 9.500786 9.534696 9.268179 5.463029 4.732108 7.920445 8.651972 2.473163 4.955572 7.874017 0.000000 2.872490 7.331738 6.291066 5.319579 6.328243 6.727955 7.769103 5.308307 6.937740 8.218235 7.481279 9.115653 4.687113 3.417400 6.813225 3.870233 2.157613 5.360993 3.405653 1.083141 2.153547 5.542722 4.801802 7.990365 6.879213 8.749666 9.011276 7.500819 8.434934 7.369743 6.724923 9.892200 9.182271 9.523048 4.763959 5.499948 8.258383 7.707267 4.955529 2.474645 4.957331 4.298251 0.000000 C16H22ClN3O 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 0 0 285.6436999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;3;4;5;2;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:6.0356,-.5453,.4952;-2.4541,-.4114,-1.5482;-2.1285,1.9055,.2957;-1.1578,2.4055,1.1064;-1.4508,3.7433,-.688;-2.2197,-.5828,-.1371;-2.9357,-1.8992,.3791;-.6848,-.6672,.0535;-2.8093,.6508,.5947;-2.6034,-3.0742,-.563;-2.4761,-2.2625,1.8055;-4.4713,-1.7333,.3962;.1773,.0867,-.9795;1.6433,-.0509,-.642;-2.2868,2.7153,-.7653;2.4167,-1.0779,-1.1936;2.2518,.8183,.2713;-.7843,3.5059,.4745;3.7597,-1.2389,-.8538;3.5922,.677,.6247;4.3303,-.3552,.0549;-.3728,-1.7117,.0227;-.4428,-.3055,1.0556;-3.8506,.784,.305;-2.7667,.5246,1.6744;-3.0119,-2.9165,-1.5634;-3.0413,-3.9936,-.1632;-1.5283,-3.2394,-.663;-3.038,-3.1339,2.1548;-2.654,-1.4541,2.5195;-1.4159,-2.5208,1.8437;-4.9381,-2.7012,.5992;-4.8081,-1.0436,1.1739;-4.8678,-1.3847,-.5635;-.0859,1.1432,-1.0201;-.0108,-.3259,-1.972;-3.4023,-.4642,-1.7199;-3.0023,2.5199,-1.5478;1.9682,-1.7647,-1.9044;1.67,1.6192,.7147;-.0144,4.1543,.8645;4.3489,-2.0355,-1.2914;4.053,1.3587,1.329; 0.4146252 0.1513071 0.1228610 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= 602 RedAO= T EigKep= 1.10D-06 NBF= 602 NBsUse= 600 1.00D-06 EigRej= 9.09D-07 NBFU= 600 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= 616 616 616 616 616 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1322.95742072428 -1322.95742072 1 1.317997059081e+03 -6.762191995151e+03 2.289751194959e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605235525 LenY= 6604846773 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= 43. Will process 44 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) 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. 13305 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 6606028800 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= 810000000 NMat= 129 IRICut= 322 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 4.25D-14 1.00D-09 XBig12= 2.26D+02 7.49D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 4.25D-14 1.00D-09 XBig12= 3.39D+01 1.26D+00. 129 vectors produced by pass 2 Test12= 4.25D-14 1.00D-09 XBig12= 2.72D-01 5.33D-02. 129 vectors produced by pass 3 Test12= 4.25D-14 1.00D-09 XBig12= 1.38D-03 2.83D-03. 129 vectors produced by pass 4 Test12= 4.25D-14 1.00D-09 XBig12= 2.72D-06 2.01D-04. 111 vectors produced by pass 5 Test12= 4.25D-14 1.00D-09 XBig12= 5.05D-09 8.25D-06. 37 vectors produced by pass 6 Test12= 4.25D-14 1.00D-09 XBig12= 6.77D-12 2.84D-07. 3 vectors produced by pass 7 Test12= 4.25D-14 1.00D-09 XBig12= 6.97D-15 6.78D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 796 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 298.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 342.849 6.135 294.222 25.167 14.847 259.611 360.372 3.446 320.361 32.420 18.213 301.110 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT148994.800S 2021-08-16T17:14:41.000 -101.55472 -19.12671 -14.40420 -14.34408 -14.31317 -10.23999 -10.23924 -10.23579 -10.22251 -10.21442 -10.18828 -10.18444 -10.18432 -10.18413 -10.17859 -10.17750 -10.16471 -10.16449 -10.15626 -10.15289 -10.15035 -9.46927 -7.23365 -7.22422 -7.22392 -1.08749 -1.03143 -0.91130 -0.89221 -0.85070 -0.84380 -0.82235 -0.78456 -0.75747 -0.75010 -0.72018 -0.68446 -0.68113 -0.66140 -0.63401 -0.62075 -0.61197 -0.59414 -0.57928 -0.55625 -0.53887 -0.50987 -0.50744 -0.48362 -0.47851 -0.46569 -0.46091 -0.45513 -0.44570 -0.43879 -0.43130 -0.43026 -0.42540 -0.41941 -0.41015 -0.40107 -0.38945 -0.38610 -0.38047 -0.37288 -0.36679 -0.36215 -0.35963 -0.35071 -0.34302 -0.33464 -0.33219 -0.32731 -0.32618 -0.31837 -0.31483 -0.30291 -0.29317 -0.28122 -0.26824 -0.26465 -0.24308 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1.32852 1.33139 1.33868 1.35593 1.36229 1.37776 1.39299 1.41979 1.43383 1.43408 1.43981 1.45787 1.46818 1.46935 1.47626 1.48719 1.50386 1.50873 1.51144 1.52285 1.52785 1.53584 1.54279 1.54488 1.55398 1.56215 1.56611 1.57466 1.57884 1.59190 1.60063 1.61853 1.62352 1.62937 1.64623 1.64785 1.66013 1.66043 1.67895 1.68204 1.68930 1.69332 1.69473 1.69910 1.70234 1.70951 1.71455 1.72174 1.73046 1.74323 1.76206 1.76558 1.76921 1.77861 1.78340 1.79013 1.79419 1.79709 1.80845 1.82106 1.82834 1.83646 1.84697 1.85490 1.86324 1.87646 1.88311 1.89122 1.89508 1.91201 1.92529 1.92773 1.93655 1.93878 1.96494 1.97497 1.97774 1.98558 1.98863 2.00646 2.01343 2.02606 2.02881 2.03367 2.05296 2.06418 2.07834 2.08434 2.09712 2.10178 2.11124 2.13659 2.15015 2.16337 2.17435 2.17915 2.20560 2.21773 2.22646 2.24904 2.26507 2.26926 2.27506 2.28314 2.29353 2.29908 2.30653 2.32494 2.33312 2.33817 2.34148 2.35698 2.38285 2.40409 2.40973 2.42424 2.43138 2.43586 2.45277 2.45316 2.46163 2.46915 2.48508 2.49260 2.52185 2.52980 2.53469 2.54134 2.54528 2.55133 2.55773 2.57179 2.57976 2.59084 2.59175 2.60127 2.62529 2.63290 2.63948 2.65228 2.66015 2.66186 2.67224 2.67502 2.68754 2.69734 2.70043 2.71067 2.71996 2.72738 2.73842 2.75071 2.75368 2.76132 2.76888 2.77214 2.77558 2.78445 2.79440 2.80492 2.82286 2.83520 2.84081 2.84625 2.85493 2.87052 2.87917 2.88670 2.90009 2.91653 2.91809 2.92088 2.93152 2.95423 2.96230 2.98298 3.00492 3.01411 3.02800 3.05012 3.08026 3.09213 3.10213 3.11940 3.12363 3.13532 3.14584 3.17480 3.18389 3.19964 3.21270 3.23074 3.23695 3.25509 3.29587 3.31023 3.36077 3.37065 3.38444 3.44614 3.49035 3.50816 3.54170 3.57273 3.60946 3.67147 3.67799 3.69556 3.71584 3.78255 3.79737 3.80203 3.81343 3.81679 3.82998 3.84518 3.85079 3.85485 3.86891 3.90257 3.93153 3.94686 3.95667 4.00079 4.03630 4.09405 4.14563 4.15517 4.16742 4.24347 4.25774 4.28964 4.31420 4.33861 4.38453 4.47029 4.66211 4.81562 4.84365 5.10263 5.21598 5.44891 5.47849 5.68148 9.77703 23.56204 23.75352 23.79377 23.88525 23.91594 23.94053 23.95959 23.96403 23.97090 23.98922 23.99611 24.00159 24.01513 24.07384 24.09799 24.17931 25.83134 26.12533 26.57355 35.49992 35.54284 35.68602 49.99127 215.76867 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 42 43 Cl O N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.332095 -0.276769 0.197851 -0.214476 -0.242785 0.497976 0.211127 -0.441856 -0.710127 -0.520961 -0.565320 -0.537831 -0.493636 0.401995 -0.012775 -0.124641 -0.773870 -0.113701 -0.896923 -0.460225 0.930283 0.171672 0.191083 0.217005 0.204905 0.156320 0.154521 0.153335 0.160534 0.156545 0.161735 0.164398 0.159803 0.152031 0.147496 0.155883 0.271681 0.182113 0.153969 0.174858 0.174918 0.176516 0.173249 -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 21 Cl O N N N C C C C C C C C C C C C C C C C 0.332095 -0.005088 0.197851 -0.214476 -0.242785 0.497976 0.211127 -0.079100 -0.288217 -0.056785 -0.086507 -0.061599 -0.190258 0.401995 0.169338 0.029328 -0.599012 0.061216 -0.720407 -0.286976 0.930283 -0.00000 -2.93177436e+00 -1.58943750e+00 2.24144298e-01 3.42848583e+02 6.13547330e+00 2.94221886e+02 2.51666771e+01 1.48470408e+01 2.59611017e+02 -10.0571 -0.0010 -0.0008 0.0016 1.8067 9.6093 19.5914 29.3256 41.9391 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.3478 28.8785 41.7866 54.5122 78.8284 82.7718 99.2735 118.3128 140.7025 171.1781 207.9168 219.5154 249.6894 259.3194 272.5004 289.5049 296.8828 319.7797 338.9086 347.1105 374.5350 382.4707 389.7190 393.7609 409.4709 417.9172 423.8517 435.8358 486.7242 521.9568 550.9300 558.8617 644.8431 653.4782 666.0196 691.2569 724.4231 735.9799 773.6204 786.1642 822.7768 827.7523 837.8418 860.3876 874.4634 896.5728 922.2044 940.4907 941.1660 946.1528 953.8428 967.4499 974.8202 986.7337 989.5710 1023.9416 1026.6078 1040.0412 1043.6511 1064.7150 1091.6145 1094.6819 1101.9764 1139.6761 1145.8333 1186.5604 1205.2569 1217.0555 1226.6688 1230.0233 1232.1310 1245.3230 1250.2651 1289.8349 1304.9276 1319.2413 1325.6954 1335.9789 1347.8296 1355.9453 1383.9852 1392.2530 1409.9713 1414.6282 1420.7628 1433.4411 1439.4978 1465.3164 1476.1975 1479.8219 1481.7483 1484.8423 1492.3508 1501.0283 1503.6966 1509.7521 1515.2247 1516.5867 1533.2200 1611.5172 1628.4407 3019.7795 3027.5275 3033.1399 3057.6119 3074.7144 3077.0866 3084.5448 3087.7200 3089.5015 3094.9034 3096.3326 3102.9215 3105.0897 3126.3811 3151.5890 3164.9565 3173.6799 3195.4317 3196.8628 3245.6859 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Gaussian 16 16-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 123 C1[X(C16H22ClN3O)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) 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 0 0 285.6436999999998 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oldchk=/home/paulapla/almacen/ADAMA/censo_results/tebuconazole/octanol/CONF155/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction tebuconazole CONF155 octanol 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 42 43 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 4.5500000 4.5500000 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 623 A 602 A 602 949 623 82 82 1831.5438524042 43 43 43 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 -0.0529606944 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 8.733182 0.000000 8.526339 2.978981 0.000000 7.799104 4.082011 1.359961 0.000000 8.708507 4.359785 2.191886 2.257335 0.000000 8.279538 1.440729 2.527281 3.406438 4.428228 0.000000 9.073674 2.481941 3.890274 4.713872 5.931343 1.584964 0.000000 6.736005 2.400268 2.959999 3.282374 4.537456 1.548958 2.586623 0.000000 8.925989 2.417939 1.458537 2.463473 3.613102 1.550716 2.562146 2.558020 0.000000 9.063587 2.843191 5.075524 5.908031 6.915385 2.556590 1.542311 3.139307 3.906172 0.000000 8.781506 3.830706 4.446606 4.900705 6.583142 2.580828 1.542016 2.970406 3.172384 2.506944 0.000000 10.574336 3.097966 4.328984 5.349206 6.347594 2.584189 1.544595 3.948651 2.912979 2.491378 2.499393 0.000000 6.074077 2.737796 3.201706 3.392760 4.013246 2.627401 3.934508 1.542265 3.422879 4.230527 4.507251 5.178256 0.000000 4.563971 4.211877 4.351238 4.115497 4.896075 3.931962 5.042440 2.506676 4.674138 5.213592 5.277350 6.426251 1.510686 0.000000 9.026785 3.227515 1.344095 2.207750 1.327293 3.357989 4.798295 3.831145 2.526801 5.801669 5.605586 5.090272 3.609289 4.807585 0.000000 4.028970 4.928916 5.637142 5.495596 6.201350 4.780908 5.638807 3.367941 5.787689 5.439165 5.859779 7.099382 2.533186 1.398975 6.057586 0.000000 4.028243 5.193080 4.513243 3.852544 4.815087 4.703572 5.857181 3.298106 5.074199 6.278617 5.847880 7.192100 2.530510 1.399937 5.027133 2.401831 0.000000 7.932451 4.714342 2.097626 1.322750 1.360919 4.376249 5.818305 4.195445 3.502435 6.905365 6.156944 6.407007 3.837968 4.448697 2.102360 5.834414 4.059863 0.000000 2.735115 6.306952 6.773397 6.426963 7.210984 6.057775 6.839918 4.572007 6.987169 6.628897 6.855976 8.340017 3.821846 2.436205 7.225165 1.394644 2.787747 6.702626 0.000000 2.735090 6.516461 5.860388 5.077687 6.046295 5.995462 7.022213 4.519522 6.401697 7.339538 6.845408 8.419189 3.818908 2.435691 6.375742 2.787099 1.393439 5.213402 2.425806 0.000000 1.771429 6.971483 6.847258 6.232724 7.125363 6.556763 7.435374 5.024820 7.230352 7.473442 7.282159 8.915416 4.302707 2.792544 7.340782 2.396524 2.396705 6.422118 1.390102 1.390960 0.000000 6.530781 2.913896 4.030097 4.329292 5.605765 2.170534 2.594409 1.090629 3.441718 2.678690 2.811668 4.115580 2.131083 2.695312 4.887027 3.108411 3.653919 5.253333 4.250756 4.667945 4.894940 0.000000 6.507061 3.291844 2.882277 2.804227 4.522067 2.157871 3.035100 1.092501 2.593686 3.867000 2.919942 4.324574 2.163375 2.701581 3.980101 3.719189 3.023098 3.870586 4.709359 4.175284 4.877195 1.746176 0.000000 9.976984 2.610316 2.055114 3.243877 3.937275 2.173353 2.835844 3.491636 1.088994 4.146689 3.663586 2.594356 4.284858 5.637092 2.705654 6.707552 6.102567 4.103595 7.959337 7.450470 8.263648 4.289978 3.655589 0.000000 8.945161 3.370320 2.052995 2.539467 4.203821 2.192463 2.753388 2.895178 1.087871 4.240793 2.805289 3.104488 3.987738 5.014464 3.313785 6.136850 5.219203 3.775919 7.217704 6.446808 7.332440 3.668826 2.544095 1.765579 0.000000 9.576930 2.566527 5.242988 6.236193 6.896092 2.847543 2.194105 3.617905 4.174193 1.092019 3.473344 2.714749 4.419374 5.543596 5.734075 5.743367 6.709776 7.096688 7.012256 7.830419 7.942760 3.306392 4.502924 4.229486 4.731268 0.000000 9.732112 3.885292 5.986959 6.790338 7.916092 3.508520 2.166095 4.082305 4.711528 1.093983 2.681771 2.732568 5.260641 6.141598 6.777965 6.273124 7.166558 7.857711 7.370081 8.150994 8.223513 3.516016 4.673238 4.868294 4.885358 1.766801 0.000000 8.112505 3.104550 5.267777 5.927353 6.983134 2.795045 2.205222 2.800224 4.284396 1.092323 2.818875 3.471498 3.751278 4.497333 6.003632 4.529512 5.623781 6.880894 5.656966 6.573918 6.569470 2.034516 3.569224 4.745308 4.600530 1.765181 1.762854 0.000000 9.580473 4.633119 5.447882 5.943050 7.608994 3.525749 2.165256 4.004761 4.100029 2.752985 1.094158 2.666272 5.525806 6.264293 6.580610 6.722540 6.866532 7.210409 7.671450 7.798996 8.150038 3.697536 3.992846 4.408247 3.699937 3.724671 2.472309 3.198502 0.000000 8.968418 4.204010 4.063081 4.374063 6.224871 2.829360 2.204258 3.252422 2.856525 3.482660 1.093091 2.808765 4.757456 5.516374 5.320599 6.296043 5.855317 5.681535 7.249845 6.866387 7.487479 3.391759 2.889875 3.368292 2.154662 4.351627 3.714257 3.818702 1.761273 0.000000 7.825983 4.127081 4.743032 4.987886 6.756448 2.885413 2.200344 2.678705 3.682474 2.740222 1.091905 3.471472 4.160291 4.651620 5.914552 5.098618 5.203252 6.212483 5.975483 6.065752 6.396001 2.249143 2.544670 4.383766 3.335883 3.783149 2.972995 2.610115 1.761786 1.768404 0.000000 11.183961 4.003136 5.404423 6.373895 7.439706 3.524166 2.168212 4.746126 3.970798 2.634494 2.776484 1.093567 6.035877 7.202732 6.182968 7.742218 8.011782 7.469782 8.938725 9.174938 9.576213 4.706763 5.114166 3.662786 4.034449 2.904089 2.418621 3.675530 2.493507 3.234148 3.739950 0.000000 10.876314 3.653871 4.080280 5.022513 6.136130 2.937816 2.206640 4.289334 2.683530 3.464171 2.706028 1.092667 5.546924 6.775167 4.924044 7.602828 7.356820 6.113751 8.806570 8.592284 9.232353 4.630706 4.428760 2.238748 2.622415 3.771842 3.689438 4.353426 2.909451 2.572817 3.760009 1.759164 0.000000 10.986759 2.782616 4.366663 5.560460 6.163405 2.799533 2.210376 4.288676 3.117972 2.825152 3.478840 1.095267 5.271672 6.646742 4.848912 7.318062 7.499206 6.455276 8.633537 8.788294 9.276166 4.544838 4.833834 2.548037 3.614988 2.605860 3.209767 3.821183 3.714422 3.796105 4.358971 1.757805 1.771534 0.000000 6.528379 2.881683 2.546506 2.695301 2.955268 2.883000 4.397201 2.188297 3.204230 4.932933 5.029470 5.432507 1.089543 2.135186 2.716686 3.350555 2.690347 2.881673 4.526610 4.056014 4.785784 3.052956 2.556312 4.007228 3.850911 5.033690 5.987946 4.627663 6.090057 5.086249 4.836862 6.398868 5.647532 5.428196 0.000000 6.534103 2.481225 3.821804 4.272353 4.503326 2.883058 4.069170 2.161785 3.920882 4.032448 4.908919 5.242637 1.091126 2.140267 3.985556 2.657840 3.385394 4.611535 4.037384 4.553080 4.791119 2.455753 3.058341 4.600055 4.649123 3.985586 5.089981 3.536239 5.837788 5.332250 4.620800 6.044139 5.781466 5.166727 1.752122 0.000000 9.694726 0.965094 3.361662 4.610987 4.751393 1.979377 2.585036 3.251289 2.636621 2.964607 4.064430 2.689042 3.696627 5.176012 3.502044 5.874886 6.130128 5.237462 7.255642 7.464797 7.934465 3.710971 4.060396 2.420534 3.592003 2.488157 3.874339 3.511493 4.719468 4.417248 4.568875 3.569439 3.268857 2.081364 3.751292 3.403690 0.000000 9.759755 2.982067 2.130629 3.234238 2.154786 3.496972 4.821304 4.253466 2.849714 5.694091 5.864456 4.901670 4.043868 5.386202 1.078130 6.514185 5.814634 3.159372 7.767493 7.183589 8.037543 5.223744 4.616418 2.676834 3.797192 5.436408 6.659126 6.010350 6.758388 5.697088 6.279110 5.967928 4.833882 4.437858 3.267901 4.150548 3.015637 0.000000 4.877369 4.638435 5.924018 6.018975 6.595977 4.696686 5.411218 3.475105 5.908028 4.941097 5.810596 6.838217 2.736878 2.153218 6.282740 1.085343 3.389086 6.404292 2.142308 3.872407 3.377163 3.032640 4.087050 6.725777 6.361463 5.122925 5.752812 3.992697 6.588951 6.405620 5.106111 7.405574 7.477556 6.976606 3.668408 2.447732 5.528853 6.571958 0.000000 4.877662 5.123744 3.832252 2.961138 4.027262 4.550174 5.805595 3.348144 4.584430 6.474861 5.783417 7.004084 2.729020 2.151910 4.364453 3.387310 1.084701 3.104995 3.872429 2.142628 3.377997 3.968291 2.878405 5.598456 4.669446 6.905305 7.380460 5.977783 6.843383 5.603564 5.285595 7.895997 7.019071 7.307556 2.513838 3.718484 5.999717 5.268853 4.289487 0.000000 7.669778 5.711320 3.138452 2.103350 2.154681 5.320361 6.739025 4.934970 4.489905 7.809795 6.936897 7.399159 4.470232 4.764626 3.145022 6.125560 4.076365 1.079473 6.803166 5.015718 6.314107 5.936988 4.484464 5.136937 4.626608 8.054597 8.752542 7.700149 7.995331 6.415691 6.890589 8.444580 7.077657 7.501690 3.552990 5.302640 6.283914 4.173525 6.828807 3.047370 0.000000 2.873643 6.998833 7.746379 7.469650 8.209406 6.825564 7.474910 5.386888 7.874817 7.067097 7.498132 8.985229 4.690744 3.417646 8.177938 2.158678 3.870895 7.757259 1.083154 3.406081 2.153224 4.911756 5.609047 8.816411 8.122879 7.418248 7.727912 6.032023 8.224846 7.993757 6.580010 9.500786 9.534696 9.268179 5.463029 4.732108 7.920445 8.651972 2.473163 4.955572 7.874017 0.000000 2.872490 7.331738 6.291066 5.319579 6.328243 6.727955 7.769103 5.308307 6.937740 8.218235 7.481279 9.115653 4.687113 3.417400 6.813225 3.870233 2.157613 5.360993 3.405653 1.083141 2.153547 5.542722 4.801802 7.990365 6.879213 8.749666 9.011276 7.500819 8.434934 7.369743 6.724923 9.892200 9.182271 9.523048 4.763959 5.499948 8.258383 7.707267 4.955529 2.474645 4.957331 4.298251 0.000000 C16H22ClN3O 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 0 0 285.6436999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;3;4;5;2;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:6.0356,-.5453,.4952;-2.4541,-.4114,-1.5482;-2.1285,1.9055,.2957;-1.1578,2.4055,1.1064;-1.4508,3.7433,-.688;-2.2197,-.5828,-.1371;-2.9357,-1.8992,.3791;-.6848,-.6672,.0535;-2.8093,.6508,.5947;-2.6034,-3.0742,-.563;-2.4761,-2.2625,1.8055;-4.4713,-1.7333,.3962;.1773,.0867,-.9795;1.6433,-.0509,-.642;-2.2868,2.7153,-.7653;2.4167,-1.0779,-1.1936;2.2518,.8183,.2713;-.7843,3.5059,.4745;3.7597,-1.2389,-.8538;3.5922,.677,.6247;4.3303,-.3552,.0549;-.3728,-1.7117,.0227;-.4428,-.3055,1.0556;-3.8506,.784,.305;-2.7667,.5246,1.6744;-3.0119,-2.9165,-1.5634;-3.0413,-3.9936,-.1632;-1.5283,-3.2394,-.663;-3.038,-3.1339,2.1548;-2.654,-1.4541,2.5195;-1.4159,-2.5208,1.8437;-4.9381,-2.7012,.5992;-4.8081,-1.0436,1.1739;-4.8678,-1.3847,-.5635;-.0859,1.1432,-1.0201;-.0108,-.3259,-1.972;-3.4023,-.4642,-1.7199;-3.0023,2.5199,-1.5478;1.9682,-1.7647,-1.9044;1.67,1.6192,.7147;-.0144,4.1543,.8645;4.3489,-2.0355,-1.2914;4.053,1.3587,1.329; 0.4146252 0.1513071 0.1228610 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= 602 RedAO= T EigKep= 1.10D-06 NBF= 602 NBsUse= 600 1.00D-06 EigRej= 9.09D-07 NBFU= 600 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= 616 616 616 616 616 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1322.95742072413 -1322.95742072 1 1.317997058702e+03 -6.762191995136e+03 2.289751195324e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605235525 LenY= 6604846773 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. PT1332.300S 2021-08-16T17:16:15.000 -101.55472 -19.12671 -14.40420 -14.34408 -14.31317 -10.23999 -10.23924 -10.23579 -10.22251 -10.21442 -10.18828 -10.18444 -10.18432 -10.18413 -10.17859 -10.17750 -10.16471 -10.16449 -10.15626 -10.15289 -10.15035 -9.46927 -7.23365 -7.22422 -7.22392 -1.08749 -1.03143 -0.91130 -0.89221 -0.85070 -0.84380 -0.82235 -0.78456 -0.75747 -0.75010 -0.72018 -0.68446 -0.68113 -0.66140 -0.63401 -0.62075 -0.61197 -0.59414 -0.57928 -0.55625 -0.53887 -0.50987 -0.50744 -0.48362 -0.47851 -0.46569 -0.46091 -0.45513 -0.44570 -0.43879 -0.43130 -0.43026 -0.42540 -0.41941 -0.41015 -0.40107 -0.38945 -0.38610 -0.38047 -0.37288 -0.36679 -0.36215 -0.35963 -0.35071 -0.34302 -0.33464 -0.33219 -0.32731 -0.32618 -0.31837 -0.31483 -0.30291 -0.29317 -0.28122 -0.26824 -0.26465 -0.24308 -0.02290 -0.01964 -0.01027 0.00143 0.00867 0.01080 0.01860 0.02174 0.02562 0.02969 0.03391 0.03630 0.04099 0.04604 0.04829 0.05018 0.05534 0.06129 0.06219 0.06571 0.06933 0.07242 0.07541 0.07813 0.07966 0.08621 0.09057 0.09243 0.09838 0.10190 0.10560 0.11074 0.11383 0.11633 0.12057 0.12118 0.12305 0.12690 0.12986 0.13430 0.13679 0.13926 0.14131 0.14455 0.14874 0.15279 0.15473 0.15885 0.15961 0.16534 0.16918 0.17156 0.17424 0.17469 0.17953 0.18234 0.18535 0.18841 0.19190 0.19526 0.19953 0.20055 0.20395 0.20572 0.20893 0.21106 0.21390 0.21526 0.21974 0.22207 0.22333 0.22784 0.23033 0.23177 0.23341 0.23637 0.23814 0.24218 0.24392 0.24634 0.25012 0.25229 0.25438 0.25503 0.25876 0.25926 0.26654 0.26889 0.26970 0.27418 0.27710 0.27868 0.28424 0.28498 0.28849 0.29517 0.29552 0.30121 0.30747 0.30844 0.30894 0.31462 0.31683 0.32148 0.32375 0.32427 0.33442 0.33971 0.34067 0.34349 0.34793 0.35575 0.35884 0.36407 0.36722 0.37184 0.37995 0.38273 0.38704 0.40075 0.40335 0.41214 0.42304 0.43016 0.44142 0.44836 0.45396 0.45688 0.45829 0.46491 0.46896 0.47056 0.47962 0.48567 0.49939 0.50541 0.51734 0.52391 0.52563 0.52926 0.53673 0.54999 0.55556 0.55907 0.56533 0.56770 0.57416 0.58621 0.58869 0.59212 0.59465 0.59935 0.60391 0.61491 0.62118 0.62348 0.62807 0.63337 0.63927 0.64481 0.65114 0.66161 0.66699 0.66939 0.67481 0.68082 0.68467 0.68723 0.69011 0.69962 0.70217 0.70608 0.71166 0.71350 0.71683 0.72390 0.72686 0.73325 0.73356 0.74217 0.74565 0.74962 0.75714 0.76493 0.77044 0.77801 0.77979 0.78624 0.79156 0.79323 0.80648 0.81474 0.81831 0.83435 0.83738 0.84224 0.84922 0.85435 0.85517 0.86619 0.86835 0.87195 0.87876 0.88370 0.89099 0.89988 0.90336 0.91229 0.91911 0.93027 0.93809 0.94041 0.95403 0.95853 0.96013 0.96970 0.97941 0.99590 1.00544 1.01013 1.01604 1.02522 1.03582 1.04510 1.05131 1.06825 1.06934 1.07765 1.08304 1.09523 1.10198 1.11586 1.12571 1.13953 1.14167 1.15266 1.15830 1.16904 1.17961 1.20531 1.20957 1.21146 1.23066 1.24457 1.27000 1.28531 1.29790 1.30069 1.31364 1.32852 1.33139 1.33868 1.35593 1.36229 1.37776 1.39299 1.41979 1.43383 1.43408 1.43981 1.45787 1.46818 1.46935 1.47626 1.48719 1.50386 1.50873 1.51144 1.52285 1.52785 1.53584 1.54279 1.54488 1.55398 1.56215 1.56611 1.57466 1.57884 1.59190 1.60063 1.61853 1.62352 1.62937 1.64623 1.64785 1.66013 1.66043 1.67895 1.68204 1.68930 1.69332 1.69473 1.69910 1.70234 1.70951 1.71455 1.72174 1.73046 1.74323 1.76206 1.76558 1.76921 1.77861 1.78340 1.79013 1.79419 1.79709 1.80845 1.82106 1.82834 1.83646 1.84697 1.85490 1.86324 1.87646 1.88311 1.89122 1.89508 1.91201 1.92529 1.92773 1.93655 1.93878 1.96494 1.97497 1.97774 1.98558 1.98863 2.00646 2.01343 2.02606 2.02881 2.03367 2.05296 2.06418 2.07834 2.08434 2.09712 2.10178 2.11124 2.13659 2.15015 2.16337 2.17435 2.17915 2.20560 2.21773 2.22646 2.24904 2.26507 2.26926 2.27506 2.28314 2.29353 2.29908 2.30653 2.32494 2.33312 2.33817 2.34148 2.35698 2.38285 2.40409 2.40973 2.42424 2.43138 2.43586 2.45277 2.45316 2.46163 2.46915 2.48508 2.49260 2.52185 2.52980 2.53469 2.54134 2.54528 2.55133 2.55773 2.57179 2.57976 2.59084 2.59175 2.60127 2.62529 2.63290 2.63948 2.65228 2.66015 2.66186 2.67224 2.67502 2.68754 2.69734 2.70043 2.71067 2.71996 2.72738 2.73842 2.75071 2.75368 2.76132 2.76888 2.77214 2.77558 2.78445 2.79440 2.80492 2.82286 2.83520 2.84081 2.84625 2.85493 2.87052 2.87917 2.88670 2.90009 2.91653 2.91809 2.92088 2.93152 2.95423 2.96230 2.98298 3.00492 3.01411 3.02800 3.05012 3.08026 3.09213 3.10213 3.11940 3.12363 3.13532 3.14584 3.17480 3.18389 3.19964 3.21270 3.23074 3.23695 3.25509 3.29587 3.31023 3.36077 3.37065 3.38444 3.44614 3.49035 3.50816 3.54170 3.57273 3.60946 3.67147 3.67799 3.69556 3.71584 3.78255 3.79737 3.80203 3.81343 3.81679 3.82998 3.84518 3.85079 3.85485 3.86891 3.90257 3.93153 3.94686 3.95667 4.00079 4.03630 4.09405 4.14563 4.15517 4.16742 4.24347 4.25774 4.28964 4.31420 4.33861 4.38453 4.47029 4.66211 4.81562 4.84365 5.10263 5.21598 5.44891 5.47849 5.68148 9.77703 23.56204 23.75352 23.79377 23.88525 23.91594 23.94053 23.95959 23.96403 23.97090 23.98922 23.99611 24.00159 24.01513 24.07384 24.09799 24.17931 25.83134 26.12533 26.57355 35.49992 35.54284 35.68602 49.99127 215.76867 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 42 43 Cl O N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.332095 -0.276769 0.197851 -0.214476 -0.242785 0.497976 0.211127 -0.441856 -0.710127 -0.520961 -0.565320 -0.537831 -0.493636 0.401995 -0.012775 -0.124641 -0.773870 -0.113701 -0.896923 -0.460225 0.930283 0.171673 0.191083 0.217005 0.204905 0.156320 0.154521 0.153335 0.160534 0.156545 0.161735 0.164398 0.159803 0.152031 0.147496 0.155883 0.271681 0.182113 0.153969 0.174858 0.174918 0.176516 0.173249 -0.00000 -7.4518 -4.0399 0.5697 8.4956 -131.4129 -145.8842 -138.5406 7.7469 -0.4803 6.6772 7.1997 -7.2716 0.0719 7.7469 -0.4803 6.6772 -228.5243 -76.0325 -5.7275 28.9538 1.3330 -21.6826 -6.6229 -11.5615 23.5854 20.8637 -8466.8947 -3193.9945 -804.2287 15.0577 68.2848 161.7521 147.6206 39.9035 9.9006 -1797.4317 -1434.8555 -644.8392 39.4719 -19.1359 -4.0473 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-COPERNICIO PAULAPLA 2021-08-16T00:00:00.000 0 Wavefunction tebuconazole CONF155 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1322.9574207 RMSD=4.232e-09 Dipole=-3.3342312,0.2238265,-0.0682401 Quadrupole=7.63205,-6.5482409,-1.0838092,0.2507818,-2.2091062,5.5491489 PG=C01 [X(C16H22Cl1N3O1)] 0 5.0911870393 2.8782528316 -1.1679071861 0 -2.4529570224 -0.4064754966 1.7586807472 0 -1.3009047835 -2.6144933479 0.1241291069 0 -0.2572148729 -2.7812802661 -0.73166791 0 0.1304637831 -3.8744664201 1.2048779598 0 -2.3896521656 -0.3422456574 0.3207775145 0 -3.6140052278 0.491843589 -0.2425743011 0 -1.0406636348 0.3296313533 -0.0371084847 0 -2.45561316 -1.7933899866 -0.221947757 0 -3.7459473709 1.81370216 0.5410109731 0 -3.4263816369 0.8188597264 -1.7377902243 0 -4.9414994664 -0.2813424192 -0.0822127769 0 0.1123029768 0.1317366372 0.9679227725 0 1.3685140482 0.8046020631 0.4665672464 0 -1.0503685884 -3.2718277227 1.269439294 0 1.6768286701 2.1193903397 0.831814669 0 2.2302224966 0.1437280496 -0.4169068059 0 0.5729108944 -3.5431105679 -0.0387228808 0 2.8114597693 2.7633530557 0.3389098946 0 3.3699322539 0.7670765435 -0.9210589333 0 3.645065205 2.0746705556 -0.5347038419 0 -1.1878600947 1.4053015263 -0.1407352982 0 -0.7270564812 -0.0316950563 -1.0192754772 0 -3.3303555539 -2.2968911179 0.1869784756 0 -2.5293490825 -1.8040447687 -1.307264282 0 -3.9959295696 1.6374454427 1.5893178495 0 -4.5466344248 2.4162551613 0.1021167806 0 -2.8318959376 2.4110179628 0.5111370668 0 -4.31713136 1.3344971967 -2.1090908075 0 -3.2932156969 -0.0786097384 -2.3474329364 0 -2.572157702 1.4762896387 -1.9119851327 0 -5.7776035811 0.3792484982 -0.3280528409 0 -5.0053577417 -1.1440724335 -0.749700751 0 -5.1038568931 -0.6308764 0.9430068806 0 0.3128202486 -0.925585207 1.1381184148 0 -0.1739843372 0.5596673877 1.9299364369 0 -3.3267940221 -0.7194908478 2.0229474888 0 -1.7376770283 -3.2812938636 2.1000302033 0 1.0247455593 2.6532070763 1.5157719691 0 2.0084683681 -0.8747647835 -0.7170295464 0 1.5190629868 -3.8700402688 -0.442672208 0 3.0414250629 3.7801711413 0.6328828747 0 4.0314871714 0.2436471944 -1.6004419861 Gaussian 16 16-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 123 C1[X(C16H22ClN3O)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) 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 0 0 285.6436999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;3;4;5;2;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.0912,2.8783,-1.1679;-2.453,-.4065,1.7587;-1.3009,-2.6145,.1241;-.2572,-2.7813,-.7317;.1305,-3.8745,1.2049;-2.3897,-.3422,.3208;-3.614,.4918,-.2426;-1.0407,.3296,-.0371;-2.4556,-1.7934,-.2219;-3.7459,1.8137,.541;-3.4264,.8189,-1.7378;-4.9415,-.2813,-.0822;.1123,.1317,.9679;1.3685,.8046,.4666;-1.0504,-3.2718,1.2694;1.6768,2.1194,.8318;2.2302,.1437,-.4169;.5729,-3.5431,-.0387;2.8115,2.7634,.3389;3.3699,.7671,-.9211;3.6451,2.0747,-.5347;-1.1879,1.4053,-.1407;-.7271,-.0317,-1.0193;-3.3304,-2.2969,.187;-2.5293,-1.804,-1.3073;-3.9959,1.6374,1.5893;-4.5466,2.4163,.1021;-2.8319,2.411,.5111;-4.3171,1.3345,-2.1091;-3.2932,-.0786,-2.3474;-2.5722,1.4763,-1.912;-5.7776,.3792,-.3281;-5.0054,-1.1441,-.7497;-5.1039,-.6309,.943;.3128,-.9256,1.1381;-.174,.5597,1.9299;-3.3268,-.7195,2.0229;-1.7377,-3.2813,2.1;1.0247,2.6532,1.5158;2.0085,-.8748,-.717;1.5191,-3.87,-.4427;3.0414,3.7802,.6329;4.0315,.2436,-1.6004; oldchk=/home/paulapla/almacen/ADAMA/censo_results/tebuconazole/octanol/CONF155/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 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 tebuconazole CONF155 octanol 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 42 43 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 4.5500000 4.5500000 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 623 A 602 A 602 949 623 82 82 1831.5438524042 43 43 43 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 -0.0529606944 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 8.733182 0.000000 8.526339 2.978981 0.000000 7.799104 4.082011 1.359961 0.000000 8.708507 4.359785 2.191886 2.257335 0.000000 8.279538 1.440729 2.527281 3.406438 4.428228 0.000000 9.073674 2.481941 3.890274 4.713872 5.931343 1.584964 0.000000 6.736005 2.400268 2.959999 3.282374 4.537456 1.548958 2.586623 0.000000 8.925989 2.417939 1.458537 2.463473 3.613102 1.550716 2.562146 2.558020 0.000000 9.063587 2.843191 5.075524 5.908031 6.915385 2.556590 1.542311 3.139307 3.906172 0.000000 8.781506 3.830706 4.446606 4.900705 6.583142 2.580828 1.542016 2.970406 3.172384 2.506944 0.000000 10.574336 3.097966 4.328984 5.349206 6.347594 2.584189 1.544595 3.948651 2.912979 2.491378 2.499393 0.000000 6.074077 2.737796 3.201706 3.392760 4.013246 2.627401 3.934508 1.542265 3.422879 4.230527 4.507251 5.178256 0.000000 4.563971 4.211877 4.351238 4.115497 4.896075 3.931962 5.042440 2.506676 4.674138 5.213592 5.277350 6.426251 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9.576930 2.566527 5.242988 6.236193 6.896092 2.847543 2.194105 3.617905 4.174193 1.092019 3.473344 2.714749 4.419374 5.543596 5.734075 5.743367 6.709776 7.096688 7.012256 7.830419 7.942760 3.306392 4.502924 4.229486 4.731268 0.000000 9.732112 3.885292 5.986959 6.790338 7.916092 3.508520 2.166095 4.082305 4.711528 1.093983 2.681771 2.732568 5.260641 6.141598 6.777965 6.273124 7.166558 7.857711 7.370081 8.150994 8.223513 3.516016 4.673238 4.868294 4.885358 1.766801 0.000000 8.112505 3.104550 5.267777 5.927353 6.983134 2.795045 2.205222 2.800224 4.284396 1.092323 2.818875 3.471498 3.751278 4.497333 6.003632 4.529512 5.623781 6.880894 5.656966 6.573918 6.569470 2.034516 3.569224 4.745308 4.600530 1.765181 1.762854 0.000000 9.580473 4.633119 5.447882 5.943050 7.608994 3.525749 2.165256 4.004761 4.100029 2.752985 1.094158 2.666272 5.525806 6.264293 6.580610 6.722540 6.866532 7.210409 7.671450 7.798996 8.150038 3.697536 3.992846 4.408247 3.699937 3.724671 2.472309 3.198502 0.000000 8.968418 4.204010 4.063081 4.374063 6.224871 2.829360 2.204258 3.252422 2.856525 3.482660 1.093091 2.808765 4.757456 5.516374 5.320599 6.296043 5.855317 5.681535 7.249845 6.866387 7.487479 3.391759 2.889875 3.368292 2.154662 4.351627 3.714257 3.818702 1.761273 0.000000 7.825983 4.127081 4.743032 4.987886 6.756448 2.885413 2.200344 2.678705 3.682474 2.740222 1.091905 3.471472 4.160291 4.651620 5.914552 5.098618 5.203252 6.212483 5.975483 6.065752 6.396001 2.249143 2.544670 4.383766 3.335883 3.783149 2.972995 2.610115 1.761786 1.768404 0.000000 11.183961 4.003136 5.404423 6.373895 7.439706 3.524166 2.168212 4.746126 3.970798 2.634494 2.776484 1.093567 6.035877 7.202732 6.182968 7.742218 8.011782 7.469782 8.938725 9.174938 9.576213 4.706763 5.114166 3.662786 4.034449 2.904089 2.418621 3.675530 2.493507 3.234148 3.739950 0.000000 10.876314 3.653871 4.080280 5.022513 6.136130 2.937816 2.206640 4.289334 2.683530 3.464171 2.706028 1.092667 5.546924 6.775167 4.924044 7.602828 7.356820 6.113751 8.806570 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3.406081 2.153224 4.911756 5.609047 8.816411 8.122879 7.418248 7.727912 6.032023 8.224846 7.993757 6.580010 9.500786 9.534696 9.268179 5.463029 4.732108 7.920445 8.651972 2.473163 4.955572 7.874017 0.000000 2.872490 7.331738 6.291066 5.319579 6.328243 6.727955 7.769103 5.308307 6.937740 8.218235 7.481279 9.115653 4.687113 3.417400 6.813225 3.870233 2.157613 5.360993 3.405653 1.083141 2.153547 5.542722 4.801802 7.990365 6.879213 8.749666 9.011276 7.500819 8.434934 7.369743 6.724923 9.892200 9.182271 9.523048 4.763959 5.499948 8.258383 7.707267 4.955529 2.474645 4.957331 4.298251 0.000000 C16H22ClN3O 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 0 0 285.6436999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;3;4;5;2;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:6.0356,-.5453,.4952;-2.4541,-.4114,-1.5482;-2.1285,1.9055,.2957;-1.1578,2.4055,1.1064;-1.4508,3.7433,-.688;-2.2197,-.5828,-.1371;-2.9357,-1.8992,.3791;-.6848,-.6672,.0535;-2.8093,.6508,.5947;-2.6034,-3.0742,-.563;-2.4761,-2.2625,1.8055;-4.4713,-1.7333,.3962;.1773,.0867,-.9795;1.6433,-.0509,-.642;-2.2868,2.7153,-.7653;2.4167,-1.0779,-1.1936;2.2518,.8183,.2713;-.7843,3.5059,.4745;3.7597,-1.2389,-.8538;3.5922,.677,.6247;4.3303,-.3552,.0549;-.3728,-1.7117,.0227;-.4428,-.3055,1.0556;-3.8506,.784,.305;-2.7667,.5246,1.6744;-3.0119,-2.9165,-1.5634;-3.0413,-3.9936,-.1632;-1.5283,-3.2394,-.663;-3.038,-3.1339,2.1548;-2.654,-1.4541,2.5195;-1.4159,-2.5208,1.8437;-4.9381,-2.7012,.5992;-4.8081,-1.0436,1.1739;-4.8678,-1.3847,-.5635;-.0859,1.1432,-1.0201;-.0108,-.3259,-1.972;-3.4023,-.4642,-1.7199;-3.0023,2.5199,-1.5478;1.9682,-1.7647,-1.9044;1.67,1.6192,.7147;-.0144,4.1543,.8645;4.3489,-2.0355,-1.2914;4.053,1.3587,1.329; 0.4146252 0.1513071 0.1228610 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= 602 RedAO= T EigKep= 1.10D-06 NBF= 602 NBsUse= 600 1.00D-06 EigRej= 9.09D-07 NBFU= 600 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= 616 616 616 616 616 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1322.95742072413 -1322.95742072 1 1.317997058702e+03 -6.762191995136e+03 2.289751195324e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605235525 LenY= 6604846773 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 5.0923 243.47 0.0095 0.000 80 84 -0.13748 81 84 0.32585 82 83 0.60212 -1322.77028272 2 Singlet-A 5.6077 221.09 0.2130 0.000 81 83 -0.25825 82 84 0.63987 3 Singlet-A 5.8067 213.52 0.0006 0.000 82 86 -0.37732 82 87 0.57388 4 Singlet-A 5.8252 212.84 0.0017 0.000 82 85 0.69475 5 Singlet-A 6.0604 204.58 0.0046 0.000 82 86 0.40221 82 87 0.22542 82 88 0.52539 6 Singlet-A 6.1185 202.64 0.0377 0.000 80 83 0.60464 81 83 0.33281 7 Singlet-A 6.1935 200.19 0.0260 0.000 80 84 0.57333 81 84 0.38643 8 Singlet-A 6.2628 197.97 0.0893 0.000 78 85 0.28315 79 85 -0.18377 80 85 0.47552 81 85 0.34000 9 Singlet-A 6.3034 196.69 0.0360 0.000 81 84 -0.10612 82 86 -0.40501 82 87 -0.27160 82 88 0.43715 82 92 0.12428 10 Singlet-A 6.3390 195.59 0.1914 0.000 78 83 -0.10254 78 85 0.40733 80 84 0.23887 81 84 -0.30434 81 85 -0.17122 82 83 0.21123 82 86 0.10754 PT63557.300S 2021-08-16T18:22:45.000 -101.55472 -19.12671 -14.40420 -14.34408 -14.31317 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1.66043 1.67895 1.68204 1.68930 1.69332 1.69473 1.69910 1.70234 1.70951 1.71455 1.72174 1.73046 1.74323 1.76206 1.76558 1.76921 1.77861 1.78340 1.79013 1.79419 1.79709 1.80845 1.82106 1.82834 1.83646 1.84697 1.85490 1.86324 1.87646 1.88311 1.89122 1.89508 1.91201 1.92529 1.92773 1.93655 1.93878 1.96494 1.97497 1.97774 1.98558 1.98863 2.00646 2.01343 2.02606 2.02881 2.03367 2.05296 2.06418 2.07834 2.08434 2.09712 2.10178 2.11124 2.13659 2.15015 2.16337 2.17435 2.17915 2.20560 2.21773 2.22646 2.24904 2.26507 2.26926 2.27506 2.28314 2.29353 2.29908 2.30653 2.32494 2.33312 2.33817 2.34148 2.35698 2.38285 2.40409 2.40973 2.42424 2.43138 2.43586 2.45277 2.45316 2.46163 2.46915 2.48508 2.49260 2.52185 2.52980 2.53469 2.54134 2.54528 2.55133 2.55773 2.57179 2.57976 2.59084 2.59175 2.60127 2.62529 2.63290 2.63948 2.65228 2.66015 2.66186 2.67224 2.67502 2.68754 2.69734 2.70043 2.71067 2.71996 2.72738 2.73842 2.75071 2.75368 2.76132 2.76888 2.77214 2.77558 2.78445 2.79440 2.80492 2.82286 2.83520 2.84081 2.84625 2.85493 2.87052 2.87917 2.88670 2.90009 2.91653 2.91809 2.92088 2.93152 2.95423 2.96230 2.98298 3.00492 3.01411 3.02800 3.05012 3.08026 3.09213 3.10213 3.11940 3.12363 3.13532 3.14584 3.17480 3.18389 3.19964 3.21270 3.23074 3.23695 3.25509 3.29587 3.31023 3.36077 3.37065 3.38444 3.44614 3.49035 3.50816 3.54170 3.57273 3.60946 3.67147 3.67799 3.69556 3.71584 3.78255 3.79737 3.80203 3.81343 3.81679 3.82998 3.84518 3.85079 3.85485 3.86891 3.90257 3.93153 3.94686 3.95667 4.00079 4.03630 4.09405 4.14563 4.15517 4.16742 4.24347 4.25774 4.28964 4.31420 4.33861 4.38453 4.47029 4.66211 4.81562 4.84365 5.10263 5.21598 5.44891 5.47849 5.68148 9.77703 23.56204 23.75352 23.79377 23.88525 23.91594 23.94053 23.95959 23.96403 23.97090 23.98922 23.99611 24.00159 24.01513 24.07384 24.09799 24.17931 25.83134 26.12533 26.57355 35.49992 35.54284 35.68602 49.99127 215.76867 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 42 43 Cl O N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.332095 -0.276769 0.197851 -0.214476 -0.242785 0.497976 0.211127 -0.441856 -0.710127 -0.520961 -0.565320 -0.537831 -0.493636 0.401995 -0.012775 -0.124641 -0.773870 -0.113701 -0.896923 -0.460225 0.930283 0.171673 0.191083 0.217005 0.204905 0.156320 0.154521 0.153335 0.160534 0.156545 0.161735 0.164398 0.159803 0.152031 0.147496 0.155883 0.271681 0.182113 0.153969 0.174858 0.174918 0.176516 0.173249 -0.00000 -7.4518 -4.0399 0.5697 8.4956 -131.4129 -145.8842 -138.5406 7.7469 -0.4803 6.6772 7.1997 -7.2716 0.0719 7.7469 -0.4803 6.6772 -228.5243 -76.0325 -5.7275 28.9538 1.3330 -21.6826 -6.6229 -11.5615 23.5854 20.8637 -8466.8947 -3193.9945 -804.2287 15.0577 68.2848 161.7521 147.6206 39.9035 9.9006 -1797.4317 -1434.8555 -644.8392 39.4719 -19.1359 -4.0473 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-COPERNICIO PAULAPLA 2021-08-16T00:00:00.000 0 Electronic spectrum tebuconazole CONF155 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1322.9574207 RMSD=4.245e-09 PG=C01 [X(C16H22Cl1N3O1)] 0 5.0911870393 2.8782528316 -1.1679071861 0 -2.4529570224 -0.4064754966 1.7586807472 0 -1.3009047835 -2.6144933479 0.1241291069 0 -0.2572148729 -2.7812802661 -0.73166791 0 0.1304637831 -3.8744664201 1.2048779598 0 -2.3896521656 -0.3422456574 0.3207775145 0 -3.6140052278 0.491843589 -0.2425743011 0 -1.0406636348 0.3296313533 -0.0371084847 0 -2.45561316 -1.7933899866 -0.221947757 0 -3.7459473709 1.81370216 0.5410109731 0 -3.4263816369 0.8188597264 -1.7377902243 0 -4.9414994664 -0.2813424192 -0.0822127769 0 0.1123029768 0.1317366372 0.9679227725 0 1.3685140482 0.8046020631 0.4665672464 0 -1.0503685884 -3.2718277227 1.269439294 0 1.6768286701 2.1193903397 0.831814669 0 2.2302224966 0.1437280496 -0.4169068059 0 0.5729108944 -3.5431105679 -0.0387228808 0 2.8114597693 2.7633530557 0.3389098946 0 3.3699322539 0.7670765435 -0.9210589333 0 3.645065205 2.0746705556 -0.5347038419 0 -1.1878600947 1.4053015263 -0.1407352982 0 -0.7270564812 -0.0316950563 -1.0192754772 0 -3.3303555539 -2.2968911179 0.1869784756 0 -2.5293490825 -1.8040447687 -1.307264282 0 -3.9959295696 1.6374454427 1.5893178495 0 -4.5466344248 2.4162551613 0.1021167806 0 -2.8318959376 2.4110179628 0.5111370668 0 -4.31713136 1.3344971967 -2.1090908075 0 -3.2932156969 -0.0786097384 -2.3474329364 0 -2.572157702 1.4762896387 -1.9119851327 0 -5.7776035811 0.3792484982 -0.3280528409 0 -5.0053577417 -1.1440724335 -0.749700751 0 -5.1038568931 -0.6308764 0.9430068806 0 0.3128202486 -0.925585207 1.1381184148 0 -0.1739843372 0.5596673877 1.9299364369 0 -3.3267940221 -0.7194908478 2.0229474888 0 -1.7376770283 -3.2812938636 2.1000302033 0 1.0247455593 2.6532070763 1.5157719691 0 2.0084683681 -0.8747647835 -0.7170295464 0 1.5190629868 -3.8700402688 -0.442672208 0 3.0414250629 3.7801711413 0.6328828747 0 4.0314871714 0.2436471944 -1.6004419861 Gaussian 16 16-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 123 C1[X(C16H22ClN3O)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) 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 0 0 285.6436999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;3;4;5;2;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.0912,2.8783,-1.1679;-2.453,-.4065,1.7587;-1.3009,-2.6145,.1241;-.2572,-2.7813,-.7317;.1305,-3.8745,1.2049;-2.3897,-.3422,.3208;-3.614,.4918,-.2426;-1.0407,.3296,-.0371;-2.4556,-1.7934,-.2219;-3.7459,1.8137,.541;-3.4264,.8189,-1.7378;-4.9415,-.2813,-.0822;.1123,.1317,.9679;1.3685,.8046,.4666;-1.0504,-3.2718,1.2694;1.6768,2.1194,.8318;2.2302,.1437,-.4169;.5729,-3.5431,-.0387;2.8115,2.7634,.3389;3.3699,.7671,-.9211;3.6451,2.0747,-.5347;-1.1879,1.4053,-.1407;-.7271,-.0317,-1.0193;-3.3304,-2.2969,.187;-2.5293,-1.804,-1.3073;-3.9959,1.6374,1.5893;-4.5466,2.4163,.1021;-2.8319,2.411,.5111;-4.3171,1.3345,-2.1091;-3.2932,-.0786,-2.3474;-2.5722,1.4763,-1.912;-5.7776,.3792,-.3281;-5.0054,-1.1441,-.7497;-5.1039,-.6309,.943;.3128,-.9256,1.1381;-.174,.5597,1.9299;-3.3268,-.7195,2.0229;-1.7377,-3.2813,2.1;1.0247,2.6532,1.5158;2.0085,-.8748,-.717;1.5191,-3.87,-.4427;3.0414,3.7802,.6329;4.0315,.2436,-1.6004; oldchk=/home/paulapla/almacen/ADAMA/censo_results/tebuconazole/octanol/CONF155/ #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 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=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point tebuconazole CONF155 octanol 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 42 43 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 4.5500000 4.5500000 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1151 A 1025 A 1025 1477 1151 82 82 1831.5438524042 43 43 43 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 -0.0529606944 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 8.733182 0.000000 8.526339 2.978981 0.000000 7.799104 4.082011 1.359961 0.000000 8.708507 4.359785 2.191886 2.257335 0.000000 8.279538 1.440729 2.527281 3.406438 4.428228 0.000000 9.073674 2.481941 3.890274 4.713872 5.931343 1.584964 0.000000 6.736005 2.400268 2.959999 3.282374 4.537456 1.548958 2.586623 0.000000 8.925989 2.417939 1.458537 2.463473 3.613102 1.550716 2.562146 2.558020 0.000000 9.063587 2.843191 5.075524 5.908031 6.915385 2.556590 1.542311 3.139307 3.906172 0.000000 8.781506 3.830706 4.446606 4.900705 6.583142 2.580828 1.542016 2.970406 3.172384 2.506944 0.000000 10.574336 3.097966 4.328984 5.349206 6.347594 2.584189 1.544595 3.948651 2.912979 2.491378 2.499393 0.000000 6.074077 2.737796 3.201706 3.392760 4.013246 2.627401 3.934508 1.542265 3.422879 4.230527 4.507251 5.178256 0.000000 4.563971 4.211877 4.351238 4.115497 4.896075 3.931962 5.042440 2.506676 4.674138 5.213592 5.277350 6.426251 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9.576930 2.566527 5.242988 6.236193 6.896092 2.847543 2.194105 3.617905 4.174193 1.092019 3.473344 2.714749 4.419374 5.543596 5.734075 5.743367 6.709776 7.096688 7.012256 7.830419 7.942760 3.306392 4.502924 4.229486 4.731268 0.000000 9.732112 3.885292 5.986959 6.790338 7.916092 3.508520 2.166095 4.082305 4.711528 1.093983 2.681771 2.732568 5.260641 6.141598 6.777965 6.273124 7.166558 7.857711 7.370081 8.150994 8.223513 3.516016 4.673238 4.868294 4.885358 1.766801 0.000000 8.112505 3.104550 5.267777 5.927353 6.983134 2.795045 2.205222 2.800224 4.284396 1.092323 2.818875 3.471498 3.751278 4.497333 6.003632 4.529512 5.623781 6.880894 5.656966 6.573918 6.569470 2.034516 3.569224 4.745308 4.600530 1.765181 1.762854 0.000000 9.580473 4.633119 5.447882 5.943050 7.608994 3.525749 2.165256 4.004761 4.100029 2.752985 1.094158 2.666272 5.525806 6.264293 6.580610 6.722540 6.866532 7.210409 7.671450 7.798996 8.150038 3.697536 3.992846 4.408247 3.699937 3.724671 2.472309 3.198502 0.000000 8.968418 4.204010 4.063081 4.374063 6.224871 2.829360 2.204258 3.252422 2.856525 3.482660 1.093091 2.808765 4.757456 5.516374 5.320599 6.296043 5.855317 5.681535 7.249845 6.866387 7.487479 3.391759 2.889875 3.368292 2.154662 4.351627 3.714257 3.818702 1.761273 0.000000 7.825983 4.127081 4.743032 4.987886 6.756448 2.885413 2.200344 2.678705 3.682474 2.740222 1.091905 3.471472 4.160291 4.651620 5.914552 5.098618 5.203252 6.212483 5.975483 6.065752 6.396001 2.249143 2.544670 4.383766 3.335883 3.783149 2.972995 2.610115 1.761786 1.768404 0.000000 11.183961 4.003136 5.404423 6.373895 7.439706 3.524166 2.168212 4.746126 3.970798 2.634494 2.776484 1.093567 6.035877 7.202732 6.182968 7.742218 8.011782 7.469782 8.938725 9.174938 9.576213 4.706763 5.114166 3.662786 4.034449 2.904089 2.418621 3.675530 2.493507 3.234148 3.739950 0.000000 10.876314 3.653871 4.080280 5.022513 6.136130 2.937816 2.206640 4.289334 2.683530 3.464171 2.706028 1.092667 5.546924 6.775167 4.924044 7.602828 7.356820 6.113751 8.806570 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5.837788 5.332250 4.620800 6.044139 5.781466 5.166727 1.752122 0.000000 9.694726 0.965094 3.361662 4.610987 4.751393 1.979377 2.585036 3.251289 2.636621 2.964607 4.064430 2.689042 3.696627 5.176012 3.502044 5.874886 6.130128 5.237462 7.255642 7.464797 7.934465 3.710971 4.060396 2.420534 3.592003 2.488157 3.874339 3.511493 4.719468 4.417248 4.568875 3.569439 3.268857 2.081364 3.751292 3.403690 0.000000 9.759755 2.982067 2.130629 3.234238 2.154786 3.496972 4.821304 4.253466 2.849714 5.694091 5.864456 4.901670 4.043868 5.386202 1.078130 6.514185 5.814634 3.159372 7.767493 7.183589 8.037543 5.223744 4.616418 2.676834 3.797192 5.436408 6.659126 6.010350 6.758388 5.697088 6.279110 5.967928 4.833882 4.437858 3.267901 4.150548 3.015637 0.000000 4.877369 4.638435 5.924018 6.018975 6.595977 4.696686 5.411218 3.475105 5.908028 4.941097 5.810596 6.838217 2.736878 2.153218 6.282740 1.085343 3.389086 6.404292 2.142308 3.872407 3.377163 3.032640 4.087050 6.725777 6.361463 5.122925 5.752812 3.992697 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3.406081 2.153224 4.911756 5.609047 8.816411 8.122879 7.418248 7.727912 6.032023 8.224846 7.993757 6.580010 9.500786 9.534696 9.268179 5.463029 4.732108 7.920445 8.651972 2.473163 4.955572 7.874017 0.000000 2.872490 7.331738 6.291066 5.319579 6.328243 6.727955 7.769103 5.308307 6.937740 8.218235 7.481279 9.115653 4.687113 3.417400 6.813225 3.870233 2.157613 5.360993 3.405653 1.083141 2.153547 5.542722 4.801802 7.990365 6.879213 8.749666 9.011276 7.500819 8.434934 7.369743 6.724923 9.892200 9.182271 9.523048 4.763959 5.499948 8.258383 7.707267 4.955529 2.474645 4.957331 4.298251 0.000000 C16H22ClN3O 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 0 0 285.6436999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;3;4;5;2;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:6.0356,-.5453,.4952;-2.4541,-.4114,-1.5482;-2.1285,1.9055,.2957;-1.1578,2.4055,1.1064;-1.4508,3.7433,-.688;-2.2197,-.5828,-.1371;-2.9357,-1.8992,.3791;-.6848,-.6672,.0535;-2.8093,.6508,.5947;-2.6034,-3.0742,-.563;-2.4761,-2.2625,1.8055;-4.4713,-1.7333,.3962;.1773,.0867,-.9795;1.6433,-.0509,-.642;-2.2868,2.7153,-.7653;2.4167,-1.0779,-1.1936;2.2518,.8183,.2713;-.7843,3.5059,.4745;3.7597,-1.2389,-.8538;3.5922,.677,.6247;4.3303,-.3552,.0549;-.3728,-1.7117,.0227;-.4428,-.3055,1.0556;-3.8506,.784,.305;-2.7667,.5246,1.6744;-3.0119,-2.9165,-1.5634;-3.0413,-3.9936,-.1632;-1.5283,-3.2394,-.663;-3.038,-3.1339,2.1548;-2.654,-1.4541,2.5195;-1.4159,-2.5208,1.8437;-4.9381,-2.7012,.5992;-4.8081,-1.0436,1.1739;-4.8678,-1.3847,-.5635;-.0859,1.1432,-1.0201;-.0108,-.3259,-1.972;-3.4023,-.4642,-1.7199;-3.0023,2.5199,-1.5478;1.9682,-1.7647,-1.9044;1.67,1.6192,.7147;-.0144,4.1543,.8645;4.3489,-2.0355,-1.2914;4.053,1.3587,1.329; 0.4146252 0.1513071 0.1228610 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= 1025 RedAO= T EigKep= 1.23D-06 NBF= 1025 NBsUse= 1021 1.00D-06 EigRej= 9.19D-07 NBFU= 1021 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= 1132 1132 1132 1132 1132 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1322.96345598677 -1323.01753156338 -0.054075576610 -1323.01749283014 0.000038733236 -1323.01780021919 -0.000307389051 -1323.01782895237 -0.000028733182 -1323.01783260322 -0.000003650841 -1323.01783288647 -0.000000283255 -1323.01783291230 -0.000000025830 -1323.01783291650 -0.000000004195 -1323.01783291652 -0.000000000026 -1323.01783291673 -0.000000000202 -1323.01783291685 -0.000000000129 -1323.01783292 12 1.317738253220e+03 -6.762265192656e+03 2.290022786133e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6603350057 LenY= 6602024105 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. 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0.08458 0.08852 0.09099 0.09662 0.10024 0.10348 0.10882 0.11178 0.11445 0.11894 0.11976 0.12105 0.12433 0.12845 0.13240 0.13438 0.13847 0.13904 0.14236 0.14699 0.14899 0.15142 0.15580 0.15705 0.16246 0.16503 0.16807 0.17021 0.17133 0.17591 0.17943 0.18095 0.18363 0.18597 0.19153 0.19347 0.19597 0.20006 0.20106 0.20365 0.20630 0.20691 0.20804 0.21168 0.21426 0.21694 0.21875 0.22291 0.22406 0.22519 0.22732 0.23019 0.23229 0.23518 0.23754 0.24225 0.24436 0.24647 0.24888 0.24917 0.25581 0.25810 0.25999 0.26233 0.26487 0.26925 0.27160 0.27549 0.27637 0.27926 0.28395 0.28565 0.28993 0.29265 0.29708 0.29896 0.30162 0.30660 0.31092 0.31280 0.31619 0.31930 0.32110 0.32365 0.32598 0.33049 0.33198 0.33725 0.34399 0.34601 0.34967 0.35347 0.35516 0.36095 0.36692 0.37035 0.37729 0.38069 0.38427 0.38902 0.39499 0.39898 0.40157 0.40339 0.40872 0.41286 0.41435 0.41674 0.41929 0.42663 0.43179 0.43331 0.43677 0.44042 0.44271 0.44410 0.45296 0.45627 0.45883 0.46204 0.46623 0.46888 0.47038 0.47902 0.48630 0.48897 0.49315 0.49742 0.50130 0.50670 0.51135 0.51662 0.52065 0.52480 0.52752 0.52890 0.53404 0.53991 0.54338 0.54397 0.54856 0.55270 0.56153 0.56248 0.56446 0.56837 0.57154 0.57433 0.57813 0.57963 0.58851 0.59251 0.59456 0.59536 0.59632 0.60117 0.60365 0.60747 0.60887 0.61339 0.61690 0.61913 0.62377 0.62671 0.63080 0.63315 0.63605 0.64238 0.64540 0.65078 0.65356 0.65935 0.66099 0.66372 0.66843 0.67690 0.67951 0.68352 0.68645 0.69019 0.69367 0.69741 0.70655 0.71102 0.71611 0.71875 0.72042 0.72440 0.72454 0.72919 0.73302 0.73741 0.74831 0.75333 0.75477 0.75888 0.76614 0.76829 0.77382 0.78146 0.79019 0.79348 0.79691 0.80116 0.80656 0.80762 0.81658 0.82050 0.82353 0.82754 0.83240 0.83591 0.84488 0.84563 0.85664 0.85753 0.86392 0.86893 0.87477 0.88046 0.88676 0.88840 0.89339 0.90172 0.90221 0.91303 0.92262 0.93249 0.93973 0.94430 0.95530 0.96367 0.97289 0.97577 0.98241 0.98910 0.99022 0.99688 1.00172 1.00693 1.01093 1.02134 1.02387 1.02817 1.03504 1.04109 1.04798 1.05115 1.05609 1.05759 1.06354 1.06956 1.07887 1.08355 1.09068 1.09580 1.09841 1.10172 1.10323 1.10640 1.11506 1.11799 1.12218 1.12728 1.13377 1.13661 1.14121 1.14575 1.14809 1.15588 1.16171 1.16384 1.17213 1.17373 1.17492 1.18077 1.18498 1.18813 1.19215 1.19832 1.20104 1.20664 1.20802 1.20971 1.21579 1.21752 1.22715 1.23248 1.23480 1.24331 1.24648 1.24890 1.25326 1.26238 1.26503 1.27347 1.27994 1.28713 1.29210 1.29412 1.29574 1.30059 1.30197 1.31312 1.31680 1.32101 1.32610 1.32741 1.33745 1.33950 1.34153 1.34998 1.35221 1.35981 1.36606 1.37174 1.37461 1.37847 1.38825 1.39171 1.39592 1.39839 1.40196 1.41224 1.41297 1.41712 1.42102 1.43380 1.43631 1.43817 1.44566 1.45376 1.45565 1.46137 1.46570 1.47192 1.47488 1.48070 1.48824 1.49775 1.49871 1.50769 1.51406 1.51680 1.52213 1.52949 1.53266 1.54183 1.54549 1.55202 1.55833 1.56036 1.56644 1.57886 1.58943 1.59187 1.59420 1.60639 1.61020 1.61331 1.62447 1.62814 1.63575 1.64339 1.64562 1.65605 1.66349 1.66600 1.67476 1.68375 1.69420 1.70648 1.71328 1.72140 1.73042 1.73994 1.75079 1.75971 1.76173 1.76841 1.77083 1.78477 1.79517 1.80894 1.81160 1.81405 1.83016 1.83194 1.84132 1.85039 1.85366 1.86615 1.87313 1.88616 1.89252 1.90050 1.90929 1.91900 1.92264 1.93137 1.93624 1.94406 1.94919 1.95902 1.96355 1.97096 1.97925 1.98821 1.99105 2.00850 2.01340 2.02391 2.03265 2.03661 2.04523 2.05425 2.06369 2.06632 2.07701 2.08391 2.09132 2.09395 2.10219 2.11908 2.13012 2.13821 2.14223 2.15223 2.16159 2.17094 2.17275 2.18214 2.18356 2.19426 2.20218 2.20882 2.21547 2.22646 2.23239 2.23657 2.24567 2.25616 2.26205 2.27396 2.28410 2.30103 2.31094 2.32713 2.34535 2.35001 2.36592 2.37535 2.38298 2.39620 2.40088 2.40808 2.42243 2.42734 2.43098 2.43671 2.44168 2.46440 2.46991 2.48307 2.49589 2.50703 2.52067 2.52213 2.52881 2.54771 2.55532 2.56296 2.57253 2.59118 2.59493 2.61709 2.63820 2.65447 2.66228 2.67774 2.69180 2.71184 2.72115 2.73965 2.75450 2.77669 2.78435 2.79729 2.80421 2.80742 2.81493 2.82523 2.83085 2.84954 2.85372 2.85976 2.86369 2.86974 2.87905 2.88877 2.89062 2.89643 2.90279 2.90837 2.91879 2.92369 2.92645 2.93059 2.94098 2.94962 2.95673 2.95905 2.97198 2.97848 2.98253 2.99183 2.99988 3.00814 3.01212 3.01271 3.02120 3.03332 3.03579 3.04393 3.07320 3.08630 3.09207 3.09616 3.11122 3.11924 3.12795 3.12919 3.14891 3.15673 3.16201 3.17241 3.17510 3.17883 3.18994 3.19723 3.20070 3.20459 3.21530 3.21907 3.22515 3.23466 3.24026 3.24223 3.25126 3.25861 3.26528 3.26848 3.28426 3.29226 3.29401 3.30368 3.31013 3.31731 3.32284 3.32525 3.34116 3.34844 3.35717 3.36205 3.36639 3.37339 3.37968 3.38742 3.39348 3.39788 3.40785 3.41070 3.42192 3.42957 3.43376 3.45036 3.45830 3.47248 3.48091 3.49145 3.49853 3.50334 3.51555 3.52439 3.53394 3.53707 3.55439 3.56095 3.57215 3.57383 3.58679 3.58844 3.60125 3.61088 3.62438 3.63218 3.63982 3.65061 3.65704 3.67228 3.68299 3.68868 3.69293 3.70913 3.72008 3.72668 3.74086 3.75159 3.75493 3.76995 3.77161 3.78795 3.79545 3.81269 3.83692 3.84447 3.84903 3.86053 3.87223 3.88296 3.89672 3.90581 3.91040 3.91731 3.93735 3.94138 3.94975 3.95619 3.97497 3.97686 3.98513 4.00503 4.01005 4.01088 4.02192 4.03207 4.03652 4.04511 4.05258 4.07089 4.09015 4.09896 4.10214 4.11012 4.12019 4.14019 4.14375 4.16846 4.17407 4.18657 4.19642 4.20151 4.20968 4.22019 4.23272 4.24475 4.25412 4.27350 4.27717 4.29443 4.31236 4.33206 4.33778 4.34747 4.35038 4.36037 4.37008 4.37849 4.38339 4.38558 4.39839 4.40806 4.41671 4.42319 4.42993 4.43570 4.44292 4.44507 4.45598 4.45902 4.46298 4.48116 4.48959 4.49721 4.50371 4.50529 4.51770 4.52555 4.53864 4.54650 4.55139 4.55667 4.56154 4.56611 4.58294 4.58404 4.59404 4.61457 4.62645 4.63016 4.64900 4.65830 4.66412 4.67536 4.68119 4.68539 4.70178 4.71528 4.72027 4.75211 4.77808 4.78336 4.79889 4.80881 4.81348 4.81810 4.82924 4.84809 4.85763 4.86138 4.88522 4.90012 4.90831 4.91471 4.93151 4.94662 4.96760 4.98160 4.99299 5.00847 5.01561 5.02831 5.04466 5.05073 5.09761 5.12356 5.15881 5.16721 5.18419 5.19578 5.21145 5.25838 5.26716 5.27295 5.28331 5.33243 5.37387 5.38953 5.43091 5.44051 5.44300 5.46467 5.48907 5.49793 5.50637 5.54107 5.58280 5.59899 5.64496 5.67655 5.68129 5.75855 5.77010 5.80833 5.82915 5.83477 5.84212 5.86213 5.87062 5.87814 5.87940 5.88922 5.91495 5.93089 5.94956 5.95497 5.96256 6.01865 6.03774 6.06917 6.09916 6.17956 6.18845 6.25165 6.44590 6.52154 6.59291 6.68841 7.08715 7.12292 7.14121 7.19011 7.19169 7.19958 7.23075 7.23498 7.24083 7.25417 7.27202 7.28128 7.29595 7.30475 7.32563 7.33320 7.35105 7.35985 7.36754 7.37746 7.38080 7.38895 7.39966 7.40965 7.41496 7.43633 7.45361 7.46349 7.48399 7.50175 7.54965 7.56366 7.58228 7.58878 7.59988 7.61515 7.63425 7.65674 7.70419 7.71031 7.72926 7.76918 7.79874 7.80652 7.83322 7.84256 7.86588 7.87478 7.88878 7.90930 7.95311 7.96118 7.97395 7.98241 8.00190 8.01048 8.02098 8.02214 8.03091 8.07785 8.10523 8.12561 8.18003 8.19372 8.27168 8.28873 8.32005 8.34376 8.35275 8.38819 8.39698 8.42678 8.47270 8.49888 8.64854 8.71221 8.74846 8.81977 8.89212 8.98378 9.37497 10.02252 10.21556 10.45085 10.51288 10.54753 10.57111 10.58434 10.67586 10.71479 10.80143 10.91925 10.98981 11.10021 11.29262 11.49675 12.30009 14.51118 14.58041 14.59146 14.92082 15.14991 24.00765 24.35692 24.41824 24.42722 24.44576 24.47304 24.49598 24.53917 24.56007 24.96145 24.96421 25.00294 25.15511 25.36528 25.40303 25.78534 26.03180 27.05733 28.07603 36.19559 36.22888 36.33183 50.35030 216.03331 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 42 43 Cl O N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.330420 -0.789891 -0.122913 -0.687173 -0.959491 0.519293 -0.204229 -0.195536 0.157383 -0.483325 -0.480282 -0.375163 -0.293578 0.688721 0.475072 -0.328431 -0.474228 0.428879 -0.751398 -0.563726 0.983956 0.158725 0.152648 0.194392 0.153564 0.153869 0.154896 0.166308 0.153011 0.155819 0.172121 0.157862 0.170126 0.153194 0.191234 0.134622 0.267125 0.215973 0.152293 0.205561 0.203333 0.161554 0.158251 -0.00000 -7.3901 -3.9661 0.4958 8.4017 -131.7583 -145.6297 -138.0734 7.6537 -0.4791 6.4826 6.7288 -7.1426 0.4137 7.6537 -0.4791 6.4826 -227.9925 -74.1367 -6.1496 28.8611 2.3053 -22.0441 -6.5569 -11.0798 23.1533 20.3486 -8471.0149 -3186.3057 -802.7276 15.9066 64.2471 157.3174 144.9690 40.6524 9.6679 -1795.6862 -1432.4427 -643.9301 38.4590 -18.1480 -4.5653 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-COPERNICIO PAULAPLA 2021-08-16T00:00:00.000 0 Single Point tebuconazoleCONF155 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1323.0178329 RMSD=3.199e-09 Dipole=-3.2985117,0.2111955,-0.0392013 Quadrupole=7.3147907,-6.5063271,-0.8084636,0.1339367,-2.1016937,5.451235 PG=C01 [X(C16H22Cl1N3O1)] 0 5.0911870393 2.8782528316 -1.1679071861 0 -2.4529570224 -0.4064754966 1.7586807472 0 -1.3009047835 -2.6144933479 0.1241291069 0 -0.2572148729 -2.7812802661 -0.73166791 0 0.1304637831 -3.8744664201 1.2048779598 0 -2.3896521656 -0.3422456574 0.3207775145 0 -3.6140052278 0.491843589 -0.2425743011 0 -1.0406636348 0.3296313533 -0.0371084847 0 -2.45561316 -1.7933899866 -0.221947757 0 -3.7459473709 1.81370216 0.5410109731 0 -3.4263816369 0.8188597264 -1.7377902243 0 -4.9414994664 -0.2813424192 -0.0822127769 0 0.1123029768 0.1317366372 0.9679227725 0 1.3685140482 0.8046020631 0.4665672464 0 -1.0503685884 -3.2718277227 1.269439294 0 1.6768286701 2.1193903397 0.831814669 0 2.2302224966 0.1437280496 -0.4169068059 0 0.5729108944 -3.5431105679 -0.0387228808 0 2.8114597693 2.7633530557 0.3389098946 0 3.3699322539 0.7670765435 -0.9210589333 0 3.645065205 2.0746705556 -0.5347038419 0 -1.1878600947 1.4053015263 -0.1407352982 0 -0.7270564812 -0.0316950563 -1.0192754772 0 -3.3303555539 -2.2968911179 0.1869784756 0 -2.5293490825 -1.8040447687 -1.307264282 0 -3.9959295696 1.6374454427 1.5893178495 0 -4.5466344248 2.4162551613 0.1021167806 0 -2.8318959376 2.4110179628 0.5111370668 0 -4.31713136 1.3344971967 -2.1090908075 0 -3.2932156969 -0.0786097384 -2.3474329364 0 -2.572157702 1.4762896387 -1.9119851327 0 -5.7776035811 0.3792484982 -0.3280528409 0 -5.0053577417 -1.1440724335 -0.749700751 0 -5.1038568931 -0.6308764 0.9430068806 0 0.3128202486 -0.925585207 1.1381184148 0 -0.1739843372 0.5596673877 1.9299364369 0 -3.3267940221 -0.7194908478 2.0229474888 0 -1.7376770283 -3.2812938636 2.1000302033 0 1.0247455593 2.6532070763 1.5157719691 0 2.0084683681 -0.8747647835 -0.7170295464 0 1.5190629868 -3.8700402688 -0.442672208 0 3.0414250629 3.7801711413 0.6328828747 0 4.0314871714 0.2436471944 -1.6004419861