Gaussian 16 GINC-DEPAZ12 APULGAR Optimization tebuconazole CONF17 octanol EM64L-G16RevC.01 28-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 44 44 82 82 608 (5D, 7F) 6-311+G(d,p) 126 126 C1[X(C16H23ClN3O)] C1[X(C16H23ClN3O)] 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 1 1 AuxInfo=1/0/N:10,11,12,16,17,19,20,13,8,9,18,15,14,21,7,6,1,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,19.2/rA:44nClONN2NCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s3s6;s7;s7;s7;s8;s13;s3s5;s14;s14;s4s5;s16;s17;s1s19s20;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s2;s15;s16;s5;s18;s19;s20;s17;/rC:4.6696,-1.7175,-1.5056;-1.1836,.0323,-1.0501;-.6949,2.0116,.6977;-.1417,2.3768,1.8676;1.1181,2.9788,.2051;-2.0978,.0078,.0228;-3.567,-.198,-.512;-1.725,-1.0914,1.03;-2.0255,1.4135,.6601;-3.8055,-1.6584,-.9162;-4.6091,.1729,.5499;-3.8123,.6611,-1.7589;-.3708,-1.0184,1.7387;.8651,-1.1759,.8904;.0564,2.3785,-.3165;.9566,-2.1435,-.1098;1.9925,-.3995,1.1414;.9678,2.9617,1.5511;2.116,-2.3149,-.8485;3.1642,-.5534,.4126;3.2152,-1.5115,-.5843;-1.7936,-2.0574,.5255;-2.4899,-1.1201,1.8091;-2.6552,2.1212,.1247;-2.3683,1.3883,1.6912;-3.036,-2.0419,-1.5907;-4.7559,-1.737,-1.4472;-3.8652,-2.3296,-.0592;-4.6307,1.2412,.7714;-4.4599,-.3608,1.4899;-5.6058,-.0898,.1903;-4.8639,.5903,-2.043;-3.6008,1.7218,-1.611;-3.2277,.3247,-2.6154;-.3726,-1.8322,2.4712;-.2885,-.1105,2.3378;-1.1222,-.8451,-1.4442;-.1518,2.2525,-1.3645;.1144,-2.7901,-.3247;1.893,3.3731,-.3163;1.6787,3.3772,2.2453;2.1597,-3.0718,-1.6206;4.0246,.0659,.6293;1.971,.3349,1.9374; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6516460/Gau-3968641.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6516460/" chk=opt-b3lyp-pople.chk #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 CONF17 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 44 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 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 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 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 -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 R45 1 2 2 3 3 3 4 5 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 40 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 44 41 21 42 21 43 1.7339 1.4098 0.9638 1.3446 1.4594 1.3144 1.2936 1.3265 1.3544 1.0138 1.577 1.5368 1.5451 1.534 1.5333 1.534 1.5301 1.092 1.0921 1.0881 1.0869 1.0928 1.0916 1.0902 1.0913 1.0912 1.0916 1.0916 1.0916 1.0902 1.5072 1.0949 1.0909 1.3947 1.3918 1.0759 1.3854 1.0833 1.3885 1.0832 1.077 1.3869 1.0821 1.3836 1.082 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 6 4 4 9 3 15 15 18 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 5 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 40 40 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 44 44 5 41 41 21 42 42 21 43 43 19 20 20 109.6661 120.5884 111.1232 128.0001 105.2382 107.2363 125.8339 126.9298 110.388 110.7298 105.5266 110.7914 107.5859 111.6548 111.0009 111.5195 110.5843 107.884 107.1041 108.591 118.9547 108.3396 108.4491 108.1664 106.902 105.2048 115.2244 105.8863 105.8157 111.2045 110.8242 107.4207 112.7867 109.3961 112.8029 106.7115 107.921 106.8815 113.0012 112.6626 109.5268 107.8568 106.5244 106.9142 109.2252 113.7683 112.3387 106.557 106.9819 107.6003 117.3928 105.8405 111.1466 107.4709 109.5238 104.5513 122.0008 120.2964 117.5945 106.2801 127.4649 126.2268 121.5435 120.3553 118.1 121.8119 119.6486 118.5296 110.1185 125.6535 124.2279 119.3452 120.0521 120.6024 119.0827 120.1605 120.7558 119.6525 119.7374 120.609 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D115 D116 D117 D118 37 37 37 9 15 4 4 4 15 15 15 4 4 9 9 3 3 18 18 40 40 15 15 40 40 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 44 44 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 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 15 15 18 18 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 3 38 4 41 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 44 20 44 21 42 21 42 21 43 21 43 1 20 1 20 1 19 1 19 -69.0693 53.9937 174.9677 -174.9305 -0.6208 -121.6247 115.0241 1.1869 65.1157 -58.2354 -172.0726 0.5921 -177.5593 174.3737 -3.7776 0.3991 -179.4833 -0.3261 177.855 179.6278 -2.1911 -0.0534 179.8311 179.9934 -0.1221 76.2505 -163.4211 -42.4801 -46.7766 73.5517 -165.5072 -169.0807 -48.7523 72.1887 61.2451 -62.7268 -176.4213 -175.9258 60.1024 -53.5921 -56.0267 -179.9986 66.3069 -37.3515 83.1339 -157.4511 -155.2141 -34.7287 84.6863 83.0177 -156.4969 -37.0819 -51.164 -169.7558 71.4288 -173.6259 67.7822 -51.0331 69.6435 -48.9483 -167.7637 67.9485 -54.6156 -173.471 -169.9086 67.5272 -51.3282 -54.1491 -176.7133 64.4313 -173.6169 -54.7126 67.8467 65.3117 -175.784 -53.2248 -50.9516 67.9527 -169.488 -65.8422 174.2561 61.3159 58.2143 -61.6873 -174.6275 171.0567 51.1551 -61.7851 -42.9704 140.9058 76.068 -100.0558 -170.911 12.9651 -177.4226 2.183 -1.1988 178.4068 177.5474 -1.2899 1.2562 -177.5811 0.3542 -179.8626 -179.26 0.5232 -0.4641 179.9015 178.3858 -1.2486 -179.9096 0.4844 0.3084 -179.2976 179.9632 -0.4311 -0.4046 179.2011 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 629 A 608 A 957 629 1931.7481441042 44 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= 608 RedAO= T EigKep= 1.00D-06 NBF= 608 NBsUse= 608 1.00D-06 EigRej= -1.00D+00 NBFU= 608 Berny optimization. local minimum Step number 15 out of a maximum of 253 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00237 0.00306 0.00324 0.00354 0.00452 0.00511 0.00745 0.01148 0.01200 0.01371 0.01708 0.01879 0.02186 0.02226 0.02246 0.02258 0.02270 0.02273 0.02281 0.02290 0.02356 0.02525 0.02606 0.02650 0.03610 0.03854 0.04190 0.04539 0.04892 0.04984 0.05121 0.05197 0.05243 0.05259 0.05271 0.05394 0.05631 0.05648 0.05677 0.05790 0.07452 0.08249 0.08654 0.09732 0.10010 0.10305 0.13058 0.13320 0.13928 0.14266 0.15145 0.15433 0.15886 0.15963 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16007 0.16014 0.16018 0.16086 0.16159 0.16427 0.16483 0.16972 0.19182 0.20653 0.22023 0.22390 0.22759 0.23233 0.23846 0.24657 0.25101 0.25826 0.26148 0.27266 0.28390 0.29192 0.29387 0.30142 0.30735 0.32052 0.32382 0.33370 0.34294 0.34401 0.34526 0.34622 0.34630 0.34649 0.34678 0.34707 0.34754 0.34777 0.34875 0.34935 0.35104 0.35306 0.35558 0.35634 0.35745 0.35770 0.35866 0.36362 0.36520 0.36809 0.38333 0.41949 0.43278 0.43779 0.45348 0.47253 0.47670 0.47947 0.48176 0.49609 0.52484 0.54967 0.56998 0.61256 0.67622 1.12732 -2.00429448e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 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-0.00021 -0.00021 -0.00018 -0.00028 -0.00028 -0.00025 0.00026 0.00026 0.00030 0.00015 0.00015 0.00019 0.00017 0.00018 0.00021 0.00022 0.00017 0.00017 0.00024 0.00020 0.00020 0.00021 0.00016 0.00016 -0.00015 -0.00017 -0.00016 -0.00005 -0.00007 -0.00005 -0.00008 -0.00010 -0.00008 -0.00032 -0.00035 -0.00034 -0.00034 -0.00037 -0.00036 -0.00031 -0.00033 -0.00033 0.00005 0.00008 0.00010 0.00013 0.00007 0.00010 -0.00003 -0.00009 -0.00006 -0.00012 -0.00000 -0.00003 0.00002 -0.00000 0.00004 0.00000 0.00010 0.00006 0.00003 0.00009 0.00005 0.00012 0.00005 0.00001 0.00009 0.00005 -0.00008 -0.00005 -0.00015 -0.00011 3.34314 2.71356 1.82242 2.58629 2.78406 2.49975 2.46493 2.52910 2.58060 1.91848 3.00864 2.91898 2.93119 2.91603 2.91522 2.91531 2.91233 2.06058 2.06445 2.05401 2.05307 2.06846 2.06623 2.06319 2.06578 2.06497 2.06697 2.06664 2.06526 2.06240 2.86334 2.07226 2.06131 2.64771 2.64089 2.03184 2.63162 2.04953 2.63537 2.04794 2.03597 2.62968 2.04687 2.62497 2.04704 1.91138 2.10053 1.93699 2.24064 1.83107 1.87305 2.19268 2.21737 1.91153 1.93292 1.83804 1.93866 1.88567 1.95372 1.92740 1.94835 1.92427 1.89150 1.87079 1.89946 2.07950 1.88085 1.88091 1.88474 1.87703 1.84825 2.01746 1.84469 1.83858 1.93620 1.92819 1.89192 1.95507 1.90550 1.96266 1.87159 1.89226 1.87281 1.96217 1.95901 1.90643 1.88984 1.86772 1.87447 1.90463 1.97571 1.94462 1.86811 1.88478 1.88242 2.03414 1.84912 1.93718 1.88100 1.91035 1.84021 2.12226 2.10404 2.05638 1.85792 2.20775 2.21752 2.12026 2.09703 2.06590 2.12463 2.08451 2.07401 1.92574 2.19081 2.16662 2.07650 2.10390 2.10278 2.07310 2.10602 2.10407 2.08345 2.08466 2.11505 -1.32533 0.81869 2.93396 -3.04792 -0.00518 -2.16308 1.97161 -0.02939 1.09633 -1.05216 -3.05316 0.00474 -3.13696 3.03748 -0.10422 0.00354 -3.13236 -0.00241 3.13928 3.12612 -0.01537 -0.00080 3.13519 -3.12910 0.00690 1.29055 -2.88710 -0.77361 -0.85006 1.25548 -2.91421 -2.99922 -0.89368 1.21981 1.01551 -1.13760 -3.12505 -3.13948 0.99059 -0.99686 -1.02994 3.10013 1.11269 -0.72670 1.37271 -2.81190 -2.76826 -0.66885 1.42972 1.37494 -2.80883 -0.71026 -0.88150 -2.95181 1.25483 -3.02069 1.19219 -0.88436 1.21509 -0.85522 -2.93176 1.18022 -0.95551 -3.03247 -2.97657 1.17088 -0.90608 -0.94764 -3.08337 1.12286 -3.08927 -1.01098 1.11424 1.09532 -3.10957 -0.98435 -0.94686 1.13144 -3.02653 -1.16696 3.02455 1.03552 0.98424 -1.10744 -3.09647 2.97168 0.88000 -1.10902 -0.84817 2.32821 1.22633 -1.88047 -3.06397 0.11241 -3.13666 0.00786 -0.02894 3.11558 3.13575 0.00265 0.02766 -3.10544 0.00858 -3.13603 -3.13589 0.00269 -0.00599 3.13708 3.12715 -0.01296 -3.13453 0.01428 0.01008 -3.12430 3.13326 -0.01556 -0.00982 3.12456 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000010 0.001651 0.000421 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.242976e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 2 2 3 3 3 4 5 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 40 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 44 41 21 42 21 43 1.7691 1.4359 0.9644 1.3686 1.4733 1.3228 1.3044 1.3384 1.3656 1.0152 1.5921 1.5447 1.5511 1.5431 1.5427 1.5427 1.5412 1.0904 1.0925 1.0869 1.0864 1.0946 1.0934 1.0918 1.0932 1.0928 1.0938 1.0936 1.0929 1.0914 1.5152 1.0966 1.0908 1.4011 1.3975 1.0752 1.3926 1.0846 1.3946 1.0837 1.0774 1.3916 1.0832 1.3891 1.0833 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 6 4 4 9 3 15 15 18 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 5 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 40 40 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 44 44 5 41 41 21 42 42 21 43 43 19 20 20 109.5155 120.3471 110.9823 128.3814 104.9129 107.3177 125.6291 127.0483 109.5332 110.7471 105.3092 111.077 108.042 111.9323 110.4347 111.6276 110.2542 108.3718 107.1908 108.8322 119.1495 107.7663 107.7663 107.9841 107.5476 105.8963 115.5915 105.6897 105.3425 110.9417 110.4807 108.3928 112.0208 109.1783 112.4537 107.2319 108.4138 107.3043 112.4275 112.24 109.2304 108.2775 107.0127 107.401 109.1312 113.2002 111.42 107.0335 107.987 107.853 116.5471 105.9444 110.9928 107.7737 109.4559 105.4376 121.5913 120.5596 117.8204 106.4501 126.4981 127.0518 121.4831 120.151 118.3657 121.7321 119.4349 118.8312 110.3361 125.5247 124.1383 118.9771 120.5415 120.4812 118.784 120.6626 120.5534 119.3763 119.4448 121.1776 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D114 D115 D116 D117 37 37 37 9 15 4 4 4 15 15 15 4 4 9 9 3 3 18 18 40 40 15 15 40 40 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 44 44 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 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 15 15 18 18 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 3 38 4 41 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 44 20 44 21 42 21 42 21 43 21 43 1 20 1 20 1 19 1 -75.8504 46.999 168.1838 -174.6408 -0.315 -123.966 112.9297 -1.7107 62.7971 -60.3072 -174.9476 0.2898 -179.7394 174.0411 -5.9882 0.2134 -179.4692 -0.1496 179.8798 179.0916 -0.879 -0.0459 179.6419 -179.2731 0.4147 73.9544 -165.4121 -44.3188 -48.6991 71.9344 -166.9723 -171.8283 -51.1948 69.8985 58.1808 -65.1817 -179.053 -179.8699 56.7676 -57.1037 -59.006 177.6315 63.7602 -41.6132 78.6743 -161.0885 -158.5976 -38.3101 81.9271 78.7948 -160.9177 -40.6805 -50.5212 -169.1414 71.8791 -173.0814 68.2984 -50.6811 69.6098 -49.0104 -167.9899 67.6091 -54.7564 -173.7574 -170.5591 67.0754 -51.9257 -54.3078 -176.6733 64.3256 -176.9938 -57.9149 63.8502 62.7602 -178.1609 -56.3958 -54.2465 64.8324 -173.4025 -66.8433 173.3137 59.3506 56.4123 -63.4307 -177.3938 170.2826 50.4395 -63.5235 -48.5993 133.3923 70.2578 -107.7506 -175.5563 6.4353 -179.7156 0.4553 -1.6546 178.5163 179.6652 0.1536 1.5833 -177.9283 0.4891 -179.6815 -179.6788 0.1505 -0.3448 179.7364 179.1697 -0.7491 -179.598 0.8176 0.5726 -179.0118 179.5272 -0.8887 -0.5539 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0571945264 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 0 285.6436999999998 AuxInfo=1/0/N:10,11,12,16,17,19,20,13,8,9,18,15,14,21,7,6,1,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,19.2/rA:44nClONN2NCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s3s6;s7;s7;s7;s8;s13;s3s5;s14;s14;s4s5;s16;s17;s1s19s20;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s2;s15;s16;s5;s18;s19;s20;s17;/rC:4.6696,-1.7175,-1.5056;-1.1836,.0323,-1.0501;-.6949,2.0116,.6977;-.1417,2.3768,1.8676;1.1181,2.9788,.2051;-2.0978,.0078,.0228;-3.567,-.198,-.512;-1.725,-1.0914,1.03;-2.0255,1.4135,.6601;-3.8055,-1.6584,-.9162;-4.6091,.1729,.5499;-3.8123,.6611,-1.7589;-.3708,-1.0184,1.7387;.8651,-1.1759,.8904;.0564,2.3785,-.3165;.9566,-2.1436,-.1098;1.9925,-.3995,1.1414;.9679,2.9617,1.5511;2.116,-2.3149,-.8485;3.1642,-.5534,.4126;3.2152,-1.5115,-.5843;-1.7937,-2.0574,.5255;-2.4898,-1.1201,1.809;-2.6552,2.1212,.1247;-2.3683,1.3883,1.6912;-3.036,-2.0419,-1.5907;-4.7559,-1.737,-1.4473;-3.8652,-2.3297,-.0592;-4.6307,1.2412,.7714;-4.4599,-.3608,1.4899;-5.6058,-.0898,.1903;-4.8639,.5903,-2.043;-3.6008,1.7218,-1.611;-3.2277,.3247,-2.6154;-.3726,-1.8322,2.4712;-.2885,-.1105,2.3378;-1.1222,-.8451,-1.4442;-.1518,2.2525,-1.3645;.1144,-2.7901,-.3247;1.893,3.3731,-.3163;1.6787,3.3772,2.2453;2.1597,-3.0718,-1.6206;4.0246,.0659,.6293;1.971,.3349,1.9374; 0.000000 6.126047 0.000000 6.894801 2.685375 0.000000 7.161725 3.885227 1.344601 0.000000 6.131474 3.943980 2.113059 2.170988 0.000000 7.149123 1.409830 2.537544 3.583573 4.382062 0.000000 8.434296 2.454274 3.820281 4.901457 5.705807 1.576958 0.000000 6.907405 2.425510 3.286369 3.903432 5.032921 1.536780 2.562999 0.000000 7.701790 2.353993 1.459372 2.436143 3.541126 1.545131 2.519245 2.549822 0.000000 8.495697 3.122633 5.074363 6.120068 6.855823 2.563936 1.533981 2.904756 3.884478 0.000000 9.689822 3.783424 4.327130 5.152809 6.386955 2.571337 1.533318 3.185440 2.868143 2.479671 0.000000 8.812725 2.794293 4.192512 5.437676 5.791209 2.557508 1.533974 3.899544 3.100034 2.467853 2.490757 0.000000 6.034852 3.089017 3.220198 3.405400 4.532810 2.641936 3.994266 1.530141 3.132983 4.388014 4.560231 5.186315 0.000000 4.528648 3.069623 3.554008 3.819736 4.218471 3.306446 4.750409 2.595213 3.887624 5.030953 5.648183 5.680815 1.507203 0.000000 6.282672 2.753190 1.314434 2.193065 1.326529 3.221205 4.450329 4.126347 2.493891 5.618713 5.232849 4.471791 3.993142 3.839843 0.000000 3.989483 3.193591 4.543648 5.054689 5.134564 3.738334 4.940653 3.097948 4.705126 4.854164 6.064507 5.773068 2.538631 1.394669 4.615373 0.000000 3.988802 3.882910 3.637667 3.576353 3.613083 4.260065 5.803684 3.783017 4.434347 6.279749 6.652773 6.575191 2.514970 1.391757 3.686644 2.383340 0.000000 6.703848 4.469487 2.096596 1.293611 1.354419 4.523278 5.899561 4.893969 3.485873 7.086434 6.315289 6.252916 4.203440 4.191343 2.158446 5.368668 3.537778 0.000000 2.703562 4.054285 5.386128 5.872511 5.488993 4.889797 6.073816 4.447401 5.773112 5.958136 7.305605 6.695547 3.815565 2.426115 5.152896 1.385395 2.764728 5.909234 0.000000 2.701959 4.624499 4.642580 4.651092 4.087344 5.306231 6.803733 4.957368 5.555507 7.180758 7.808430 7.406939 3.804116 2.429422 4.334290 2.770383 1.388465 4.298459 2.406622 0.000000 1.733893 4.685046 5.417082 5.692074 5.018367 5.559228 6.908626 5.214260 6.129389 7.030050 8.083552 7.448900 4.301032 2.794766 5.018119 2.392907 2.389490 5.442473 1.386887 1.383579 0.000000 6.783375 2.687372 4.218273 4.918573 5.826182 2.147136 2.771055 1.091991 3.481232 2.507027 3.591890 4.084616 2.139082 2.824698 4.879432 2.823986 4.178885 5.819757 4.152073 5.182219 5.159308 0.000000 7.912077 3.348052 3.776866 4.212577 5.691313 2.148613 2.719885 1.092073 2.820445 3.073680 2.783648 4.201444 2.122643 3.478842 4.820970 4.075197 4.588751 5.355735 5.450130 5.851492 6.199113 1.735108 0.000000 8.428843 2.812322 2.045279 3.069306 3.870345 2.188086 2.572013 3.464940 1.088136 4.085563 2.791910 2.649271 4.204844 4.883615 2.759282 5.593575 5.384157 3.983414 6.587121 6.411104 6.939797 4.285306 3.656618 0.000000 8.330490 3.279814 2.043445 2.442483 4.110069 2.182377 2.967706 2.645756 1.086878 4.259884 2.793103 3.810174 3.128043 4.203708 3.300066 5.174220 4.745024 3.691190 6.346082 6.001168 6.690468 3.682696 2.514190 1.753138 0.000000 7.712819 2.833023 5.210400 6.313582 6.759333 2.772099 2.201303 3.080657 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0.4070866 0.1896576 0.1521712 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= 624 624 624 624 624 MxSgAt= 44 MxSgA2= 44. 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= 608 RedAO= T EigKep= 1.30D-06 NBF= 608 NBsUse= 607 1.00D-06 EigRej= 9.59D-07 NBFU= 607 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= 624 624 624 624 624 MxSgAt= 44 MxSgA2= 44. 1 -1.69766384e+00 3.52478666e+00 -1.08246348e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 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 1 0.012804336 -0.001770985 -0.008349379 0.008229592 -0.000007902 -0.011740442 -0.009377288 -0.004303246 -0.004876234 -0.003955893 -0.001288212 0.018632771 0.010918880 0.005520003 -0.004821926 -0.006743349 -0.000317321 0.008794265 -0.002659783 -0.000664790 -0.001194914 -0.001770710 -0.004758635 0.002636537 -0.006846692 0.002343176 0.001716933 -0.001173356 -0.005314216 -0.001391696 -0.004193837 0.001338410 0.004109509 -0.001466078 0.003046914 -0.004582016 0.000242854 0.000683351 0.004074893 -0.000708410 -0.000368037 0.001570402 -0.001991761 -0.000759735 -0.015828514 -0.003822118 -0.003096697 -0.000945368 0.000367957 0.002999062 0.003645774 0.011499645 0.006643729 0.008384988 -0.000695035 -0.003884833 -0.003682987 0.003225773 0.003519971 0.002066664 -0.006764463 0.001069845 0.003742558 0.000523978 0.001059675 -0.001009808 -0.000916749 0.000675474 -0.000185379 0.001028420 -0.000659685 -0.000769174 0.000736958 -0.000545986 -0.000054355 0.001754601 0.000441794 -0.000984453 -0.001328599 0.000384568 -0.000724033 0.000139504 -0.000209653 0.001230208 0.000306193 0.001289861 -0.000124777 0.000803979 -0.000803493 0.000817863 -0.001192552 -0.000557038 -0.000941662 -0.001718469 -0.000343658 0.000026669 0.000922400 0.000942491 0.000914738 0.001995556 -0.000763935 0.000046658 0.000329938 -0.001476665 0.000913659 -0.000081649 0.000988953 -0.000544147 0.000760578 -0.000340786 -0.000230001 -0.000717192 -0.001571477 0.001011848 -0.000959144 -0.000097755 0.000074197 0.000969931 0.000299197 -0.000778198 0.000143143 0.000074012 0.000086182 0.000750286 -0.000535767 -0.000739699 0.001179774 0.000242686 -0.000159146 -0.000551149 0.000877334 0.000160993 0.018632771 0.004048996 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1323.39868598990 -1323.39869209291 -0.000006103009 -1323.39869211697 -0.000000024060 -1323.39869217063 -0.000000053662 -1323.39869217307 -0.000000002435 -1323.39869217365 -0.000000000582 -1323.39869217376 -0.000000000113 -1323.39869217373 0.000000000037 -1323.39869217 8 1.318365709761e+03 -6.914173755433e+03 2.354329600672e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414774137 LenY= 1414377867 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) PT135995.800S 2024-10-28T20:15:44.000 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 44 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 H 0.320569 -0.157180 0.227572 -0.132582 -0.151529 0.655767 0.389606 -0.591158 -0.852206 -0.585288 -0.642819 -0.472094 -0.980372 1.328906 0.129265 -0.628834 -0.451026 -0.084404 -0.805368 -0.865576 0.890991 0.190570 0.190102 0.243331 0.240452 0.163368 0.163907 0.162004 0.159751 0.162515 0.165758 0.161598 0.148227 0.157707 0.197397 0.162757 0.253992 0.232092 0.159307 0.416805 0.219237 0.176511 0.173789 0.156583 1.00000 -101.56370 -19.13973 -14.46162 -14.43757 -14.39822 -10.31231 -10.29236 -10.25690 -10.24573 -10.24041 -10.19776 -10.19719 -10.19532 -10.19498 -10.18908 -10.18893 -10.18156 -10.17845 -10.16187 -10.16081 -10.15875 -9.47825 -7.24266 -7.23318 -7.23287 -1.15556 -1.04753 -0.99825 -0.91311 -0.90261 -0.85461 -0.83871 -0.79798 -0.78613 -0.76880 -0.74145 -0.71264 -0.69510 -0.69055 -0.68834 -0.66169 -0.63800 -0.63070 -0.61660 -0.59110 -0.56641 -0.54726 -0.53809 -0.52328 -0.51883 -0.50987 -0.49939 -0.48657 -0.47993 -0.46855 -0.46329 -0.44798 -0.44301 -0.44124 -0.42836 -0.42657 -0.41774 -0.40616 -0.40055 -0.39458 -0.38854 -0.38200 -0.37716 -0.37169 -0.36973 -0.36613 -0.36200 -0.34659 -0.34395 -0.34180 -0.33664 -0.33109 -0.32710 -0.31556 -0.29146 -0.27643 -0.25045 -0.06022 -0.03840 -0.03504 -0.02978 -0.01262 -0.00091 0.00105 0.00610 0.01315 0.01982 0.02073 0.02451 0.02535 0.03020 0.04175 0.04259 0.04363 0.04758 0.05144 0.05593 0.05866 0.06135 0.06363 0.06987 0.07221 0.07668 0.08159 0.08356 0.08637 0.08887 0.09367 0.09836 0.10070 0.10362 0.10573 0.11193 0.11378 0.11414 0.11973 0.12344 0.12539 0.12771 0.12995 0.13282 0.13816 0.13972 0.14404 0.14548 0.14806 0.15184 0.15530 0.15854 0.16235 0.16608 0.16747 0.17024 0.17187 0.17322 0.17918 0.17977 0.18117 0.18389 0.18465 0.19076 0.19230 0.19742 0.19837 0.20175 0.20649 0.20800 0.21013 0.21431 0.21686 0.21788 0.21838 0.22177 0.22411 0.22516 0.22958 0.23126 0.23381 0.23579 0.23875 0.24447 0.24580 0.24774 0.25132 0.25195 0.25782 0.25838 0.25878 0.26580 0.26735 0.27260 0.27534 0.27693 0.27933 0.28431 0.28546 0.28917 0.29138 0.29484 0.29610 0.30111 0.30823 0.30966 0.31543 0.31815 0.32107 0.32537 0.33024 0.33120 0.33729 0.33978 0.34374 0.34906 0.35408 0.35768 0.36484 0.36827 0.37949 0.38148 0.39321 0.39851 0.40827 0.41216 0.41511 0.42459 0.43582 0.43904 0.44607 0.45189 0.45484 0.46206 0.46353 0.47131 0.48989 0.50049 0.50990 0.51760 0.52153 0.52436 0.52725 0.53277 0.54387 0.54711 0.55714 0.56240 0.56951 0.57701 0.57986 0.58579 0.58705 0.59064 0.59650 0.59990 0.60421 0.61133 0.62085 0.62722 0.63100 0.63624 0.64315 0.64549 0.65317 0.65525 0.65998 0.66734 0.66854 0.67531 0.67944 0.68632 0.68963 0.69282 0.69722 0.69956 0.70417 0.71477 0.71796 0.72402 0.72488 0.72830 0.73630 0.73792 0.74388 0.74777 0.75152 0.75721 0.76066 0.76824 0.77367 0.77828 0.78575 0.79388 0.79681 0.80609 0.81852 0.82009 0.82400 0.83027 0.83613 0.84673 0.85059 0.85547 0.86441 0.86895 0.87242 0.87905 0.88400 0.88984 0.90082 0.91532 0.92307 0.92685 0.92925 0.93905 0.94161 0.94581 0.95283 0.95972 0.96966 0.97774 0.98096 0.99908 1.00937 1.01248 1.02401 1.03130 1.04501 1.05598 1.05901 1.07157 1.07918 1.09103 1.11065 1.11984 1.12706 1.13885 1.14863 1.15587 1.16146 1.17802 1.18798 1.19906 1.20126 1.21850 1.22537 1.23988 1.25391 1.26526 1.27345 1.28011 1.28972 1.31659 1.32567 1.33878 1.34522 1.37184 1.37471 1.39552 1.41657 1.43680 1.44211 1.44636 1.45989 1.46537 1.47321 1.48553 1.49728 1.50650 1.50855 1.51193 1.52290 1.52922 1.53736 1.54848 1.55498 1.56163 1.56630 1.57721 1.58783 1.59675 1.60001 1.60996 1.61386 1.62115 1.62212 1.62438 1.63526 1.63712 1.64604 1.64968 1.66052 1.67108 1.67890 1.68645 1.69131 1.69732 1.70053 1.70975 1.71922 1.72450 1.72809 1.73790 1.74520 1.75081 1.75479 1.76462 1.76996 1.78270 1.79036 1.79760 1.80677 1.80918 1.81448 1.82704 1.83120 1.84164 1.84240 1.85115 1.86616 1.87056 1.87621 1.88846 1.90680 1.91354 1.92961 1.93202 1.95166 1.95377 1.95721 1.96280 1.97923 1.98728 2.00620 2.01238 2.02567 2.03606 2.04745 2.05562 2.06286 2.06873 2.08910 2.09351 2.11593 2.13207 2.13664 2.15526 2.16123 2.16392 2.18948 2.20387 2.20820 2.22423 2.23152 2.24633 2.24967 2.25027 2.26780 2.27084 2.28245 2.28478 2.30302 2.30848 2.33391 2.34079 2.36549 2.36941 2.38094 2.39989 2.41247 2.41752 2.42845 2.44391 2.45198 2.46200 2.48367 2.48775 2.49813 2.50304 2.51460 2.52426 2.53015 2.53282 2.53594 2.53916 2.54925 2.56547 2.57609 2.59231 2.59474 2.60983 2.61956 2.62190 2.63116 2.64265 2.64588 2.65254 2.67083 2.67650 2.68899 2.69303 2.70252 2.71411 2.72892 2.73632 2.74541 2.75047 2.75720 2.76517 2.77329 2.77869 2.78850 2.79336 2.80159 2.80916 2.81053 2.82550 2.83229 2.86102 2.86798 2.87315 2.88515 2.89541 2.89789 2.90471 2.91968 2.92848 2.94353 2.95569 2.96349 2.96783 2.99405 3.00831 3.02813 3.04220 3.05044 3.07502 3.09880 3.11551 3.14396 3.15163 3.15927 3.17969 3.19331 3.19840 3.21848 3.22464 3.27332 3.28880 3.29410 3.36475 3.37179 3.38408 3.42629 3.45173 3.47566 3.48828 3.51962 3.55547 3.60246 3.64714 3.67035 3.68158 3.71212 3.77427 3.79603 3.79814 3.80633 3.81120 3.82040 3.83599 3.83881 3.85339 3.86366 3.86444 3.88944 3.90162 3.93603 3.98898 3.99202 4.09478 4.13286 4.14314 4.15856 4.17232 4.25429 4.27052 4.28812 4.30650 4.41342 4.53772 4.74833 4.83066 4.88713 5.00696 5.25225 5.44554 5.47865 5.68217 9.77234 23.56699 23.73117 23.78777 23.86972 23.89824 23.91046 23.91186 23.93720 23.97078 23.98044 23.99095 23.99978 24.00587 24.06279 24.09222 24.16942 25.83243 26.12002 26.58206 35.45165 35.49699 35.62605 49.98869 215.76466 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 44 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 H 0.339634 -0.180013 0.159453 -0.103534 -0.167105 0.622281 0.454169 -0.602301 -0.854775 -0.577387 -0.656161 -0.470651 -0.947842 1.098003 0.073484 -0.535641 -0.426079 -0.030833 -0.825708 -0.579200 0.734373 0.190772 0.191136 0.239141 0.237297 0.165084 0.163864 0.161298 0.160160 0.162273 0.165547 0.161503 0.146423 0.159234 0.196662 0.161709 0.258698 0.241146 0.162901 0.417944 0.222035 0.179242 0.172996 0.158769 1.00000 -1.70731903e+00 3.66764642e+00 -8.37903576e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.3396 9.3222 -2.1297 10.5010 -131.4873 -83.3634 -126.6605 14.5126 -0.7148 -12.2945 -17.6502 30.4737 -12.8234 14.5126 -0.7148 -12.2945 -113.3080 150.2054 -19.3750 44.7890 28.5947 -4.8652 -4.9559 22.7330 -31.7402 -2.3596 -6528.5950 -1921.3139 -939.0049 127.8057 11.8660 148.1496 -70.1644 -49.8570 -54.4947 -1409.5144 -1234.7672 -542.7692 -22.0480 -10.3897 25.3972 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1323.3986922 7.947E-9 1.725E-5 -4.7269863,16.5519554,-11.824969,18.1805121,5.1563374,3.6424981 C01 [X(C16H23Cl1N3O1)] -0.632589 3.9795197 0.9120885 0.000020782 -0.000006198 0.000005875 -0.000021808 -0.000023065 -0.000031518 -0.000002968 0.000032110 -0.000023760 0.000047840 -0.000008807 -0.000034560 -0.000038247 -0.000002050 0.000024348 0.000020854 0.000030127 0.000051264 0.000001187 -0.000003080 -0.000018262 0.000005545 -0.000003374 -0.000016768 -0.000004760 0.000005141 -0.000012750 0.000013066 0.000000789 -0.000014328 0.000000180 0.000002572 -0.000012330 0.000012864 -0.000006366 -0.000009504 -0.000019166 0.000014861 -0.000013461 -0.000017049 -0.000044618 -0.000017804 0.000017581 -0.000029035 0.000065963 0.000001420 0.000031557 0.000014657 -0.000004174 -0.000000010 0.000022115 -0.000026853 0.000005516 -0.000021793 0.000031837 -0.000003164 -0.000002794 0.000028528 0.000001786 -0.000002707 -0.000054903 0.000001675 0.000055321 -0.000006830 0.000000150 -0.000001223 -0.000004193 -0.000004989 -0.000001014 -0.000000839 -0.000008752 -0.000012056 -0.000002785 0.000006060 -0.000007690 0.000003361 0.000004941 -0.000002600 0.000006913 -0.000004849 -0.000008274 -0.000003097 0.000003760 -0.000009030 -0.000008226 -0.000007305 -0.000017235 -0.000012161 0.000003676 -0.000016632 0.000000732 0.000002132 -0.000008985 0.000011574 -0.000002001 -0.000009600 0.000004638 -0.000002197 -0.000008333 0.000005669 -0.000001194 -0.000005789 0.000000328 0.000010784 0.000009991 -0.000009112 -0.000006805 0.000002357 0.000014211 0.000002913 0.000016283 -0.000000188 0.000001247 0.000000994 -0.000002021 -0.000001515 0.000011097 -0.000004547 0.000009699 0.000013749 -0.000005393 -0.000000109 0.000006209 0.000006503 0.000004471 0.000015680 -0.000004468 -0.000006343 0.000018120 -0.000001822 -0.000000141 0.000006779 285.6436999999998 AuxInfo=1/0/N:10,11,12,16,17,19,20,13,8,9,18,15,14,21,7,6,1,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,19.2/rA:44nClONN2NCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s3s6;s7;s7;s7;s8;s13;s3s5;s14;s14;s4s5;s16;s17;s1s19s20;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s2;s15;s16;s5;s18;s19;s20;s17;/rC:4.53,-1.874,-1.7824;-1.1519,.0713,-1.0388;-.7196,2.0722,.7857;-.2776,2.5123,2.004;1.157,3.0169,.4254;-2.0962,.0465,.0426;-3.5589,-.2051,-.5335;-1.7137,-1.0337,1.0784;-2.0586,1.4725,.6519;-3.7205,-1.6765,-.9693;-4.6453,.1138,.5142;-3.7989,.6691,-1.7817;-.3322,-.9662,1.7582;.8723,-1.1986,.8687;.1423,2.3787,-.1698;.9363,-2.2877,-.0104;1.9781,-.3466,.9333;.8697,3.0824,1.7589;2.0469,-2.5024,-.8227;3.1021,-.5417,.1311;3.1182,-1.6174,-.7476;-1.8031,-2.0062,.5933;-2.4697,-1.022,1.8669;-2.6335,2.1688,.0468;-2.4731,1.4678,1.6562;-2.905,-2.0031,-1.6224;-4.6505,-1.7838,-1.5342;-3.7762,-2.3595,-.1193;-4.6988,1.1803,.7482;-4.4938,-.4346,1.4472;-5.6231,-.1766,.1192;-4.8251,.5223,-2.1302;-3.676,1.7379,-1.589;-3.1245,.3962,-2.5952;-.3363,-1.7481,2.5271;-.2085,-.0273,2.2994;-.9876,-.8287,-1.3438;.0422,2.1558,-1.2169;.1093,-2.9866,-.0731;1.9873,3.3706,-.0395;1.5118,3.5386,2.494;2.0781,-3.3467,-1.5006;3.9482,.132,.1924;1.9703,.4844,1.6288; Gaussian 16 GINC-DEPAZ12 APULGAR Optimization tebuconazole CONF17 octanol EM64L-G16RevC.01 126 C1[X(C16H23ClN3O)] 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 0 285.6436999999998 AuxInfo=1/0/N:10,11,12,16,17,19,20,13,8,9,18,15,14,21,7,6,1,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,19.2/rA:44nClONN2NCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s3s6;s7;s7;s7;s8;s13;s3s5;s14;s14;s4s5;s16;s17;s1s19s20;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s2;s15;s16;s5;s18;s19;s20;s17;/rC:4.53,-1.874,-1.7824;-1.1519,.0713,-1.0388;-.7196,2.0722,.7857;-.2776,2.5123,2.004;1.157,3.0169,.4254;-2.0962,.0465,.0426;-3.5589,-.2051,-.5335;-1.7137,-1.0337,1.0784;-2.0586,1.4725,.6519;-3.7205,-1.6765,-.9693;-4.6453,.1138,.5142;-3.7989,.6691,-1.7817;-.3322,-.9662,1.7582;.8723,-1.1986,.8687;.1423,2.3787,-.1698;.9363,-2.2877,-.0104;1.9781,-.3466,.9333;.8697,3.0824,1.7589;2.0469,-2.5024,-.8227;3.1021,-.5417,.1311;3.1182,-1.6174,-.7476;-1.8031,-2.0062,.5933;-2.4697,-1.022,1.8669;-2.6335,2.1688,.0468;-2.4731,1.4678,1.6562;-2.905,-2.0031,-1.6224;-4.6505,-1.7838,-1.5342;-3.7762,-2.3595,-.1193;-4.6988,1.1803,.7482;-4.4938,-.4346,1.4472;-5.6231,-.1766,.1192;-4.8251,.5223,-2.1302;-3.676,1.7379,-1.589;-3.1245,.3962,-2.5952;-.3363,-1.7481,2.5271;-.2085,-.0273,2.2994;-.9876,-.8287,-1.3438;.0422,2.1558,-1.2169;.1093,-2.9866,-.0731;1.9873,3.3706,-.0395;1.5118,3.5386,2.494;2.0781,-3.3466,-1.5006;3.9482,.132,.1924;1.9703,.4844,1.6288; Optimization tebuconazole CONF17 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 44 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 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 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 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "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 R45 1 2 2 3 3 3 4 5 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 40 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 44 41 21 42 21 43 1.7691 1.4359 0.9644 1.3686 1.4733 1.3228 1.3044 1.3384 1.3656 1.0152 1.5921 1.5447 1.5511 1.5431 1.5427 1.5427 1.5412 1.0904 1.0925 1.0869 1.0864 1.0946 1.0934 1.0918 1.0932 1.0928 1.0938 1.0936 1.0929 1.0914 1.5152 1.0966 1.0908 1.4011 1.3975 1.0752 1.3926 1.0846 1.3946 1.0837 1.0774 1.3916 1.0832 1.3891 1.0833 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 6 4 4 9 3 15 15 18 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 5 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 40 40 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 44 44 5 41 41 21 42 42 21 43 43 19 20 20 109.5155 120.3471 110.9823 128.3814 104.9129 107.3177 125.6291 127.0483 109.5332 110.7471 105.3092 111.077 108.042 111.9323 110.4347 111.6276 110.2542 108.3718 107.1908 108.8322 119.1495 107.7663 107.7663 107.9841 107.5476 105.8963 115.5915 105.6897 105.3425 110.9417 110.4807 108.3928 112.0208 109.1783 112.4537 107.2319 108.4138 107.3043 112.4275 112.24 109.2304 108.2775 107.0127 107.401 109.1312 113.2002 111.42 107.0335 107.987 107.853 116.5471 105.9444 110.9928 107.7737 109.4559 105.4376 121.5913 120.5596 117.8204 106.4501 126.4981 127.0518 121.4831 120.151 118.3657 121.7321 119.4349 118.8312 110.3361 125.5247 124.1383 118.9771 120.5415 120.4812 118.784 120.6626 120.5534 119.3763 119.4448 121.1776 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D115 D116 D117 D118 37 37 37 9 15 4 4 4 15 15 15 4 4 9 9 3 3 18 18 40 40 15 15 40 40 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 44 44 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 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 15 15 18 18 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 3 38 4 41 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 44 20 44 21 42 21 42 21 43 21 43 1 20 1 20 1 19 1 19 -75.8504 46.999 168.1838 -174.6408 -0.315 -123.966 112.9297 -1.7107 62.7971 -60.3072 -174.9476 0.2898 -179.7394 174.0411 -5.9882 0.2134 -179.4692 -0.1496 179.8798 179.0916 -0.879 -0.0459 179.6419 -179.2731 0.4147 73.9544 -165.4121 -44.3188 -48.6991 71.9344 -166.9723 -171.8283 -51.1948 69.8985 58.1808 -65.1817 -179.053 -179.8699 56.7676 -57.1037 -59.006 177.6315 63.7602 -41.6132 78.6743 -161.0885 -158.5976 -38.3101 81.9271 78.7948 -160.9177 -40.6805 -50.5212 -169.1414 71.8791 -173.0814 68.2984 -50.6811 69.6098 -49.0104 -167.9899 67.6091 -54.7564 -173.7574 -170.5591 67.0754 -51.9257 -54.3078 -176.6733 64.3256 -176.9938 -57.9149 63.8502 62.7602 -178.1609 -56.3958 -54.2465 64.8324 -173.4025 -66.8433 173.3137 59.3506 56.4123 -63.4307 -177.3938 170.2826 50.4395 -63.5235 -48.5993 133.3923 70.2578 -107.7506 -175.5563 6.4353 -179.7156 0.4553 -1.6546 178.5163 179.6652 0.1536 1.5833 -177.9283 0.4891 -179.6815 -179.6788 0.1505 -0.3448 179.7364 179.1697 -0.7491 -179.598 0.8176 0.5726 -179.0118 179.5272 -0.8887 -0.5539 179.0302 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00184 0.00254 0.00299 0.00342 0.00427 0.00448 0.00526 0.00769 0.00886 0.01333 0.01361 0.01439 0.01644 0.01747 0.01821 0.01842 0.02217 0.02287 0.02487 0.02602 0.02628 0.02836 0.02857 0.03769 0.03828 0.04082 0.04323 0.04405 0.04448 0.04486 0.04588 0.04621 0.04704 0.04762 0.04899 0.05203 0.05304 0.05499 0.05843 0.06234 0.07102 0.07826 0.08147 0.08466 0.08681 0.08955 0.10037 0.10873 0.11112 0.11242 0.11540 0.11626 0.11787 0.11839 0.11966 0.12375 0.12740 0.13110 0.13824 0.14103 0.14487 0.14517 0.14837 0.15160 0.15345 0.15716 0.16404 0.17791 0.17966 0.18810 0.19213 0.19308 0.19493 0.20174 0.21159 0.21849 0.23264 0.23962 0.24691 0.24907 0.26149 0.26698 0.26859 0.27357 0.28453 0.29334 0.29461 0.31005 0.31508 0.31957 0.32522 0.33014 0.33129 0.33194 0.33279 0.33423 0.33495 0.33624 0.34153 0.34181 0.34310 0.34401 0.34434 0.35076 0.35183 0.35715 0.35916 0.35959 0.36032 0.36096 0.36303 0.37239 0.37704 0.39038 0.40957 0.42048 0.43959 0.45723 0.46176 0.46325 0.46892 0.50233 0.51305 0.52368 0.62657 1.01334 Angle between quadratic step and forces= 74.76 degrees. 1 2 0.00077520 0.00000056 0.00000052 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 3.34304 2.71354 1.82243 2.58630 2.78406 2.49981 2.46497 2.52915 2.58068 1.91849 3.00854 2.91900 2.93124 2.91603 2.91521 2.91531 2.91236 2.06059 2.06447 2.05403 2.05307 2.06848 2.06624 2.06321 2.06580 2.06500 2.06698 2.06667 2.06527 2.06242 2.86335 2.07228 2.06136 2.64775 2.64089 2.03183 2.63163 2.04953 2.63537 2.04794 2.03597 2.62973 2.04689 2.62502 2.04705 1.91141 2.10045 1.93701 2.24068 1.83107 1.87305 2.19264 2.21741 1.91172 1.93290 1.83799 1.93866 1.88569 1.95359 1.92745 1.94827 1.92430 1.89144 1.87083 1.89948 2.07955 1.88088 1.88088 1.88468 1.87706 1.84824 2.01745 1.84463 1.83857 1.93630 1.92825 1.89181 1.95513 1.90552 1.96269 1.87155 1.89218 1.87281 1.96223 1.95896 1.90643 1.88980 1.86772 1.87450 1.90470 1.97572 1.94465 1.86809 1.88473 1.88239 2.03413 1.84908 1.93719 1.88101 1.91037 1.84023 2.12217 2.10416 2.05635 1.85790 2.20781 2.21747 2.12028 2.09703 2.06587 2.12463 2.08453 2.07400 1.92573 2.19082 2.16662 2.07654 2.10385 2.10279 2.07317 2.10596 2.10405 2.08351 2.08470 2.11495 -1.32384 0.82029 2.93536 -3.04806 -0.00550 -2.16361 1.97100 -0.02986 1.09602 -1.05256 -3.05341 0.00506 -3.13704 3.03759 -0.10451 0.00372 -3.13233 -0.00261 3.13950 3.12574 -0.01534 -0.00080 3.13534 -3.12891 0.00724 1.29075 -2.88699 -0.77351 -0.84996 1.25549 -2.91422 -2.99897 -0.89352 1.21996 1.01545 -1.13764 -3.12506 -3.13932 0.99078 -0.99665 -1.02985 3.10026 1.11283 -0.72629 1.37312 -2.81153 -2.76805 -0.66864 1.42990 1.37523 -2.80854 -0.71001 -0.88176 -2.95207 1.25453 -3.02084 1.19203 -0.88455 1.21492 -0.85539 -2.93198 1.18000 -0.95568 -3.03264 -2.97682 1.17069 -0.90627 -0.94785 -3.08353 1.12269 -3.08912 -1.01081 1.11440 1.09537 -3.10949 -0.98429 -0.94678 1.13154 -3.02644 -1.16664 3.02489 1.03586 0.98458 -1.10708 -3.09611 2.97199 0.88034 -1.10869 -0.84822 2.32813 1.22623 -1.88060 -3.06404 0.11232 -3.13663 0.00795 -0.02888 3.11570 3.13575 0.00268 0.02763 -3.10543 0.00854 -3.13603 -3.13599 0.00263 -0.00602 3.13699 3.12710 -0.01307 -3.13458 0.01427 0.00999 -3.12435 3.13334 -0.01551 -0.00967 3.12467 0.00002 0.00000 -0.00001 -0.00001 0.00001 -0.00005 -0.00004 -0.00002 -0.00004 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00003 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00002 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00005 -0.00001 -0.00002 -0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00003 0.00000 0.00002 0.00002 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00002 -0.00000 -0.00002 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00000 0.00001 0.00001 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 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-1.10910 -0.84802 2.32849 1.22658 -1.88009 -3.06388 0.11264 -3.13640 0.00802 -0.02881 3.11560 3.13548 0.00242 0.02752 -3.10553 0.00856 -3.13604 -3.13581 0.00278 -0.00595 3.13711 3.12716 -0.01297 -3.13461 0.01420 0.00998 -3.12439 3.13333 -0.01549 -0.00972 3.12464 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000010 0.003563 0.000775 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.267859e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 629 A 608 A 608 957 629 82 82 1918.1414022164 44 44 44 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 -0.0571792199 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 6.051479 0.000000 7.051657 2.742201 0.000000 7.529222 3.997693 1.368613 0.000000 6.338128 4.018894 2.131631 2.191932 0.000000 7.136178 1.435945 2.559447 3.637885 4.421877 0.000000 8.353080 2.474933 3.871437 4.958788 5.791385 1.592052 0.000000 6.919071 2.453449 3.274296 3.936193 5.007492 1.544670 2.586386 0.000000 7.780347 2.375742 1.473260 2.465977 3.574434 1.551144 2.543690 2.565525 0.000000 8.292770 3.107645 5.112605 6.183860 6.911105 2.575118 1.543097 2.938267 3.912366 0.000000 9.664954 3.823324 4.395479 5.200833 6.488644 2.593235 1.542664 3.198340 2.925064 2.502305 0.000000 8.708455 2.813522 4.247645 5.488896 5.911369 2.571990 1.542718 3.927849 3.097859 2.483607 2.509231 0.000000 6.082780 3.093786 3.213734 3.487680 4.456380 2.660880 4.030166 1.541157 3.186132 4.407262 4.616989 5.217568 0.000000 4.567623 3.057529 3.638587 4.047481 4.248284 3.323311 4.752683 2.599692 3.971337 4.969911 5.682567 5.686191 1.515218 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5.530228 6.828181 5.198333 6.189156 6.842573 8.053690 7.358278 4.313753 2.798615 5.015822 2.398659 2.395835 5.781557 1.391595 1.389101 0.000000 6.765308 2.721072 4.224328 4.973365 5.832858 2.145441 2.756172 1.090418 3.488571 2.495379 3.546678 4.096541 2.145203 2.808148 4.857416 2.819266 4.143394 5.864867 4.132094 5.140040 5.115562 0.000000 7.939710 3.372767 3.715703 4.161224 5.616407 2.146935 2.759644 1.092469 2.804961 3.168127 2.802332 4.235492 2.141004 3.492351 4.747205 4.089940 4.594719 5.292441 5.461299 5.855718 6.198032 1.742142 0.000000 8.426414 2.788040 2.053787 3.081906 3.902575 2.189226 2.613149 3.488003 1.086944 4.123189 2.913578 2.636452 4.248841 4.929977 2.792110 5.710272 5.327274 4.004744 6.669499 6.344336 6.931682 4.291724 3.677070 0.000000 8.487323 3.310446 2.048867 2.456043 4.134279 2.183047 2.961784 2.677375 1.086440 4.282058 2.802801 3.770241 3.243234 4.349888 3.317310 5.339114 4.860932 3.713769 6.506803 6.119433 6.823499 3.694263 2.498756 1.762674 0.000000 7.437804 2.777945 5.213743 6.359419 6.774467 2.761744 2.201340 3.106903 4.238915 1.094595 3.474907 2.822268 4.372884 4.595674 5.531343 4.175544 5.755013 7.179378 5.040893 6.426200 6.098630 2.474568 3.650625 4.501611 4.794006 0.000000 9.184296 3.990881 5.975184 7.077919 7.785478 3.515797 2.164540 4.001610 4.701096 1.093408 2.792267 2.608310 5.491406 6.051229 6.492971 5.812814 7.217545 8.062065 6.773400 8.026195 7.810258 3.561401 4.111395 4.710716 5.048972 1.761471 0.000000 8.484914 3.693401 5.459117 6.362602 7.317000 2.938944 2.204569 2.728716 4.269528 1.091803 2.697021 3.454947 4.162562 4.892023 6.148768 4.714320 6.186426 7.397712 5.867205 7.118884 6.962656 2.127369 2.727773 4.673187 4.415713 1.773462 1.760042 0.000000 10.045019 4.123585 4.078080 4.785144 6.145517 2.925199 2.204908 3.731174 2.658046 3.473982 1.093176 2.733455 4.969359 6.058893 5.071009 6.660131 6.851796 5.970558 7.844425 8.012511 8.436259 4.308477 3.327236 2.394706 2.420856 4.355615 3.741307 3.759512 0.000000 9.691789 4.195808 4.578895 5.174005 6.699876 2.820071 2.202268 2.867753 3.193676 2.824902 1.092752 3.482396 4.206932 5.450979 5.658874 5.919910 6.492929 6.421348 7.225641 7.709866 8.009972 3.230964 2.149004 3.492769 2.783145 3.795635 3.276195 2.583456 1.771558 0.000000 10.468102 4.625353 5.435559 6.273446 7.500750 3.534742 2.165120 4.115561 3.963412 2.656032 1.093801 2.767002 5.594897 6.617819 6.312878 6.891983 7.646570 7.447534 8.070050 8.732843 8.901554 4.261988 3.703100 3.800492 3.871489 3.709048 2.502488 2.869307 1.758160 1.762215 0.000000 9.663340 3.858344 5.268736 6.459903 6.967001 3.520564 2.163767 4.732540 4.036880 2.720809 2.681820 1.093633 6.125427 6.664425 5.653667 6.751579 7.511572 7.355914 7.621254 8.311819 8.341839 4.789945 4.889752 3.500492 4.556544 3.212851 2.388271 3.667250 2.955353 3.717946 2.486950 0.000000 8.967783 3.074304 3.806752 5.005786 5.389975 2.831718 2.214228 4.318235 2.776355 3.470441 2.828497 1.092896 5.449438 5.945565 4.123635 6.322269 6.532719 5.803423 7.163768 7.355165 7.624152 4.721062 4.584242 1.987087 3.471422 3.819719 3.654372 4.354085 2.611374 3.821838 3.220821 1.758037 0.000000 8.025228 2.533539 4.474723 5.808161 5.858593 2.852682 2.191092 4.186899 3.583076 2.700907 3.472944 1.091385 5.348314 5.524089 4.525979 5.511303 6.248068 6.490554 6.187652 6.861685 6.814632 4.205271 4.727642 3.219261 4.432480 2.598276 2.864763 3.761447 3.777820 4.348147 3.733502 1.767572 1.765472 0.000000 6.501396 4.085477 4.215932 4.292808 5.417742 3.534148 4.704546 2.122788 4.105408 4.866474 5.107405 6.033092 1.096605 2.124349 4.953029 2.889597 3.140228 5.037668 4.179694 4.361084 4.761793 2.440805 2.348274 5.173995 3.958083 4.886829 5.925160 4.382918 5.547151 4.491798 6.018084 6.855216 6.344070 6.213645 0.000000 6.521038 3.470396 2.638287 2.557694 3.826669 2.943126 4.391145 2.183940 2.895937 5.073346 4.784594 5.480131 1.090823 2.141690 3.465379 3.428617 2.597987 3.335387 4.578252 3.990753 4.783267 3.061008 2.507961 3.972074 2.788877 5.153186 6.124822 4.900813 4.901779 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5.478383 6.386933 6.394676 6.240713 5.316091 2.914375 3.806202 2.733874 5.268437 0.000000 6.083441 4.662473 3.113546 3.168964 1.015222 5.266063 6.617386 5.860499 4.522206 7.675748 7.409787 6.619176 5.236406 4.790165 2.098793 5.755192 3.842411 2.136878 5.925295 4.071581 5.163381 6.608942 6.541780 4.775278 5.137264 7.437519 8.535955 8.127620 7.079672 7.661243 8.397946 7.674130 6.094279 6.442749 6.179596 4.673067 5.309041 2.577860 6.628847 0.000000 7.529485 5.621240 3.169786 2.120237 2.162666 5.587617 6.992323 5.771841 4.517705 8.158976 7.318359 7.397226 4.922960 5.048939 3.211995 6.367864 4.212899 1.077389 6.912359 4.976067 6.298672 6.733968 6.086468 5.004788 4.568330 8.195291 9.084486 8.341434 6.868792 7.276611 8.387389 8.404564 6.842999 7.567665 5.600501 3.963936 6.328470 4.224048 7.150883 2.583211 0.000000 2.873939 4.725327 6.512983 7.222124 6.712116 5.596447 6.525371 5.136031 6.705961 6.057706 7.825543 7.123566 4.700578 3.417847 6.188499 2.155368 3.864406 7.308684 1.083166 3.402758 2.153831 4.609269 6.117767 7.417118 7.338820 5.162539 6.907895 6.095553 8.454423 7.769194 8.484208 7.938525 7.679235 6.501849 4.960556 5.539537 3.970327 5.873845 2.458388 6.874902 7.980235 0.000000 2.874404 5.246943 5.089686 5.177390 4.020886 6.046853 7.549599 5.848180 6.171671 7.964239 8.599544 8.012670 4.688258 3.418968 4.434331 3.868820 2.158503 4.542644 3.403720 1.083255 2.152416 6.149018 6.732435 6.891123 6.720154 7.403933 8.977155 8.122247 8.728003 8.553547 9.576512 9.083885 7.992539 7.606752 5.229024 4.662910 5.257878 4.619314 4.953111 3.793037 4.778962 4.297002 0.000000 4.873401 4.127385 3.235405 3.050677 2.919460 4.386840 5.976872 4.022419 4.261786 6.618557 6.719095 6.704466 2.724478 2.148491 3.188271 3.382455 1.083724 2.824510 3.864801 2.139379 3.373822 4.638349 4.694688 5.151174 4.551065 6.366048 7.680159 6.645756 6.762895 6.531663 7.770167 7.765896 6.618661 6.618683 3.333376 2.336368 4.394354 3.822200 4.290417 3.333728 3.207347 4.947884 2.469718 0.000000 C16H23ClN3O(1+) 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 0 285.6436999999998 AuxInfo=1/0/N:10,11,12,16,17,19,20,13,8,9,18,15,14,21,7,6,1,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,19.2/rA:44nClONN2NCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s3s6;s7;s7;s7;s8;s13;s3s5;s14;s14;s4s5;s16;s17;s1s19s20;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s2;s15;s16;s5;s18;s19;s20;s17;/rC:5.1326,-1.0527,-.906;-.9018,-.6057,-.9918;-1.1832,1.9987,-.1812;-.998,2.9985,.735;.4223,3.1882,-.9237;-1.9186,-.4454,.0093;-3.2011,-1.2984,-.3931;-1.3884,-.8616,1.3992;-2.3061,1.0559,-.0372;-2.9399,-2.8026,-.1688;-4.4376,-.8909,.4344;-3.5199,-1.1093,-1.8907;-.1485,-.1491,1.9739;1.1629,-.3845,1.2524;-.33,2.1127,-1.1856;1.592,-1.674,.9116;2.0053,.6865,.942;-.0119,3.7091,.2617;2.8005,-1.8883,.2536;3.2207,.4971,.2848;3.6002,-.7937,-.0608;-1.1781,-1.9311,1.3685;-2.2022,-.7371,2.1174;-2.9702,1.2599,-.8731;-2.8101,1.347,.8801;-2.004,-3.1302,-.6324;-3.7477,-3.3797,-.627;-2.9116,-3.0676,.89;-4.7824,.1194,.1993;-4.2527,-.9483,1.5099;-5.2632,-1.5717,.2077;-4.4331,-1.6592,-2.135;-3.6912,-.0657,-2.166;-2.7161,-1.494,-2.5209;-.0371,-.5192,3.0001;-.3233,.9234,2.0693;-.4848,-1.4696,-.8921;-.2591,1.4652,-2.0411;.9791,-2.5346,1.1565;1.1812,3.5342,-1.5025;.4129,4.5811,.7306;3.115,-2.8914,-.0071;3.8584,1.3404,.049;1.7148,1.6917,1.2241; 0.4070866 0.1896576 0.1521712 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= 608 RedAO= T EigKep= 1.30D-06 NBF= 608 NBsUse= 607 1.00D-06 EigRej= 9.59D-07 NBFU= 607 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= 624 624 624 624 624 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -1323.39869217368 -1323.39869217 1 1.318365710387e+03 -6.914173754170e+03 2.354329598782e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414774137 LenY= 1414377867 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= 44. Will process 45 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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. 13610 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 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= 830000000 NMat= 132 IRICut= 330 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 4.31D-14 1.00D-09 XBig12= 2.11D+02 6.38D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 4.31D-14 1.00D-09 XBig12= 3.15D+01 1.13D+00. 132 vectors produced by pass 2 Test12= 4.31D-14 1.00D-09 XBig12= 2.22D-01 4.25D-02. 132 vectors produced by pass 3 Test12= 4.31D-14 1.00D-09 XBig12= 8.70D-04 3.85D-03. 132 vectors produced by pass 4 Test12= 4.31D-14 1.00D-09 XBig12= 1.77D-06 1.62D-04. 110 vectors produced by pass 5 Test12= 4.31D-14 1.00D-09 XBig12= 3.19D-09 6.89D-06. 31 vectors produced by pass 6 Test12= 4.31D-14 1.00D-09 XBig12= 4.45D-12 1.90D-07. 3 vectors produced by pass 7 Test12= 4.31D-14 1.00D-09 XBig12= 4.62D-15 6.60D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 804 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 289.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 322.795 17.832 298.424 -40.844 12.220 248.034 343.468 17.555 332.883 -54.718 15.705 284.330 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT105481.100S Fri Nov 1 00:22:21 2024 -101.56370 -19.13974 -14.46162 -14.43757 -14.39822 -10.31231 -10.29236 -10.25690 -10.24573 -10.24041 -10.19776 -10.19719 -10.19532 -10.19498 -10.18908 -10.18893 -10.18156 -10.17845 -10.16187 -10.16081 -10.15875 -9.47825 -7.24266 -7.23318 -7.23287 -1.15556 -1.04753 -0.99825 -0.91311 -0.90261 -0.85461 -0.83871 -0.79798 -0.78613 -0.76880 -0.74145 -0.71264 -0.69510 -0.69055 -0.68834 -0.66169 -0.63800 -0.63070 -0.61660 -0.59110 -0.56641 -0.54726 -0.53809 -0.52328 -0.51883 -0.50987 -0.49939 -0.48657 -0.47993 -0.46855 -0.46329 -0.44798 -0.44301 -0.44124 -0.42836 -0.42657 -0.41774 -0.40616 -0.40055 -0.39458 -0.38854 -0.38200 -0.37716 -0.37169 -0.36973 -0.36613 -0.36200 -0.34659 -0.34395 -0.34180 -0.33664 -0.33109 -0.32710 -0.31556 -0.29146 -0.27643 -0.25045 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2.45198 2.46200 2.48367 2.48775 2.49813 2.50304 2.51460 2.52426 2.53015 2.53282 2.53594 2.53916 2.54925 2.56547 2.57609 2.59231 2.59474 2.60983 2.61956 2.62190 2.63116 2.64265 2.64588 2.65254 2.67083 2.67650 2.68899 2.69303 2.70252 2.71411 2.72892 2.73632 2.74541 2.75047 2.75720 2.76517 2.77329 2.77869 2.78850 2.79336 2.80159 2.80916 2.81053 2.82550 2.83229 2.86102 2.86798 2.87315 2.88515 2.89541 2.89789 2.90471 2.91968 2.92848 2.94353 2.95569 2.96349 2.96783 2.99405 3.00831 3.02813 3.04220 3.05044 3.07502 3.09880 3.11551 3.14396 3.15163 3.15927 3.17969 3.19331 3.19840 3.21848 3.22464 3.27332 3.28880 3.29410 3.36475 3.37179 3.38408 3.42629 3.45173 3.47566 3.48828 3.51962 3.55547 3.60246 3.64714 3.67035 3.68158 3.71212 3.77427 3.79603 3.79814 3.80633 3.81120 3.82040 3.83599 3.83881 3.85339 3.86366 3.86444 3.88944 3.90162 3.93603 3.98898 3.99202 4.09478 4.13286 4.14314 4.15856 4.17232 4.25429 4.27052 4.28812 4.30650 4.41342 4.53772 4.74833 4.83066 4.88713 5.00696 5.25225 5.44554 5.47865 5.68217 9.77234 23.56699 23.73117 23.78777 23.86972 23.89824 23.91046 23.91186 23.93720 23.97078 23.98044 23.99095 23.99978 24.00587 24.06279 24.09222 24.16942 25.83243 26.12002 26.58206 35.45165 35.49699 35.62605 49.98869 215.76466 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 44 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 H 0.339635 -0.180013 0.159452 -0.103534 -0.167105 0.622281 0.454169 -0.602301 -0.854775 -0.577387 -0.656161 -0.470651 -0.947842 1.098003 0.073485 -0.535641 -0.426079 -0.030832 -0.825708 -0.579200 0.734372 0.190772 0.191136 0.239141 0.237297 0.165084 0.163864 0.161298 0.160160 0.162273 0.165547 0.161503 0.146423 0.159234 0.196662 0.161709 0.258698 0.241146 0.162901 0.417944 0.222035 0.179242 0.172996 0.158769 1.00000 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 0.339635 0.078685 0.159452 -0.103534 0.250840 0.622281 0.454169 -0.220393 -0.378336 -0.087142 -0.168181 -0.003491 -0.589472 1.098003 0.314631 -0.372740 -0.267310 0.191203 -0.646467 -0.406204 0.734372 1.00000 -1.70731907e+00 3.66764697e+00 -8.37903173e-01 3.22794898e+02 1.78321088e+01 2.98423665e+02 -4.08435746e+01 1.22201788e+01 2.48034084e+02 -13.0650 0.0018 0.0023 0.0024 8.1855 19.1185 27.2198 37.8949 53.5842 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.0870 37.1942 53.4284 68.4779 82.2437 104.0932 122.9495 143.8941 159.6476 180.6500 223.6725 236.5699 263.4840 264.7905 281.1958 292.7559 303.5382 317.7031 334.8037 354.3220 356.7398 371.6138 378.5793 385.5399 400.7181 425.6878 431.1562 463.9730 484.2646 506.9131 535.1688 569.6283 621.6415 627.3047 646.6567 671.6275 704.0210 723.6886 729.8155 758.0288 789.4418 820.2277 832.7074 846.5529 874.6168 885.7523 896.5751 917.0108 938.7726 939.9864 946.5527 972.3659 974.9197 975.6686 995.1480 996.0811 1011.6833 1026.5394 1029.8327 1043.7759 1063.4688 1086.0546 1096.9740 1115.6337 1131.5995 1138.1485 1148.6604 1206.3185 1211.3542 1220.5571 1222.3680 1231.5642 1237.1566 1241.6703 1247.4498 1287.9757 1316.0660 1331.7485 1344.9626 1360.0071 1383.9829 1394.9551 1411.3924 1412.4228 1416.8437 1422.6477 1435.4337 1439.7043 1454.4556 1477.7010 1479.9609 1481.4887 1486.1395 1490.7712 1496.1137 1505.9040 1509.9101 1513.1265 1521.2935 1578.8933 1582.1279 1611.4727 1630.6043 3018.5277 3024.8701 3027.5882 3035.5937 3062.9608 3083.5106 3085.1439 3089.7519 3090.4515 3096.7478 3101.7133 3107.8879 3110.7670 3122.6839 3169.2092 3176.4620 3184.0042 3197.7401 3199.5705 3283.7370 3315.1713 3588.7952 3814.5167 5.3946 5.9783 4.7248 3.8092 2.8273 4.3416 5.7917 5.0136 4.3547 3.0089 3.8731 1.2688 1.4831 2.7592 3.4931 1.5114 3.1974 2.7729 2.3927 2.1840 1.3922 2.6521 5.2953 2.2456 2.1860 2.4830 2.7836 2.9823 2.9261 2.6729 2.6050 2.7329 2.6514 4.3843 6.9682 4.0760 1.2251 3.3262 4.3880 4.3184 4.4227 2.8347 1.4560 1.2481 1.4324 2.2333 1.4599 2.0997 2.0331 1.9486 1.6962 1.3888 1.3764 3.2432 1.4631 2.3109 3.8680 2.5593 1.9436 1.7568 2.3048 1.8161 2.9048 2.0006 1.8572 1.4775 1.6311 1.8146 1.4329 1.7812 1.6049 2.1706 2.3346 2.3628 1.7295 1.4612 4.3581 1.3895 1.8395 1.6444 1.4695 1.3630 1.2398 1.5341 1.2910 1.4411 1.4292 1.6527 3.0426 1.1458 1.0484 1.0751 1.0721 1.0988 1.0726 1.0632 1.0653 1.0579 2.1933 3.3700 4.3554 6.3115 5.5876 1.0722 1.0363 1.0361 1.0374 1.0628 1.1011 1.1016 1.0950 1.0999 1.0999 1.1008 1.1008 1.0977 1.0605 1.0894 1.1069 1.0877 1.0942 1.0951 1.1045 1.1062 1.0859 1.0665 0.0020 0.0049 0.0079 0.0105 0.0113 0.0277 0.0516 0.0612 0.0654 0.0579 0.1142 0.0418 0.0607 0.1140 0.1627 0.0763 0.1736 0.1649 0.1580 0.1615 0.1044 0.2158 0.4471 0.1967 0.2068 0.2651 0.3049 0.3783 0.4043 0.4047 0.4396 0.5225 0.6037 1.0165 1.7168 1.0833 0.3578 1.0264 1.3770 1.4620 1.6240 1.1236 0.5948 0.5270 0.6456 1.0323 0.6914 1.0403 1.0557 1.0144 0.8954 0.7736 0.7708 1.8190 0.8537 1.3509 2.3325 1.5890 1.2145 1.1277 1.5358 1.2621 2.0595 1.4671 1.4012 1.1276 1.2680 1.5558 1.2388 1.5634 1.4129 1.9398 2.1053 2.1463 1.5857 1.4282 4.4474 1.4519 1.9605 1.7921 1.6584 1.5626 1.4551 1.8032 1.5269 1.7184 1.7351 2.0184 3.7922 1.4741 1.3529 1.3902 1.3951 1.4387 1.4145 1.4206 1.4310 1.4271 2.9907 4.9498 6.4234 9.6567 8.7532 5.7559 5.5864 5.5958 5.6320 5.8747 6.1682 6.1774 6.1588 6.1896 6.2147 6.2395 6.2643 6.2584 6.0925 6.4467 6.5802 6.4966 6.5921 6.6051 7.0171 7.1633 8.2399 9.1428 2.7836 7.1730 11.3927 2.5358 5.9236 2.8873 4.6001 14.6191 0.2345 6.2385 3.2553 2.7194 2.4486 4.4344 12.1970 0.2249 14.5847 37.3342 72.1118 1.8771 179.1898 11.9609 6.9294 1.8707 9.4405 2.2395 8.8655 1.6428 7.0022 26.1470 30.4647 3.9987 120.4023 23.9914 0.3120 35.0756 81.5258 9.6307 16.7021 31.5565 6.0304 11.5896 65.3854 1.2448 5.0949 24.9412 20.4666 21.8938 3.1890 0.0828 1.8240 1.4476 0.3397 5.9311 0.6834 17.7337 9.7606 17.2263 61.4109 24.6821 10.4949 62.6836 81.6744 21.5330 40.7850 7.8636 32.8445 0.5839 3.4239 2.4100 16.7254 13.0273 20.1339 9.0867 3.1134 22.7112 1.7948 2.6607 7.5184 27.8023 7.4372 7.0583 20.7172 11.8673 9.2726 23.1003 8.3592 3.4988 63.7100 6.9642 1.2813 11.8421 9.0488 13.8010 15.8067 16.6495 5.5423 12.8187 105.5734 29.6129 75.0701 1.2959 1.5788 29.8717 52.6202 23.3768 25.9592 27.0089 22.5550 10.0446 9.3992 128.0528 31.6353 79.2550 45.2630 26.5481 10.8526 9.7988 2.6418 9.3679 5.3686 3.6580 30.3104 55.4285 343.9233 96.4135 0.12 0.11 0.10 -0.11 -0.05 -0.06 0.03 -0.05 -0.01 0.08 -0.05 -0.03 0.04 -0.10 -0.06 -0.06 -0.02 -0.01 -0.11 0.03 0.04 -0.00 -0.06 -0.05 -0.00 -0.01 0.02 -0.16 0.02 0.02 -0.06 0.07 0.10 -0.18 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1323.3986922 3.659E-9 1.725E-5 0.3752643 0.3956269 -1323.0030653 -1323.0021211 -1323.0722281 -4.726988,16.5519563,-11.8249683,18.180515,5.1563382,3.6425015 C01 [X(C16H23Cl1N3O1)] -0.6325889 3.97952 0.9120891 -0.7930641 0.1180013 0.4695397 0.104095 -0.1563897 -0.098816 0.4947879 -0.1134237 -0.4560077 -1.1523586 0.0748012 0.2039594 0.100968 -0.6083849 -0.0777983 0.1407864 0.0081085 -0.9504154 -0.3307921 -0.1041337 0.0599117 -0.2349218 -0.2832428 0.0084106 -0.0629651 -0.0620117 -0.0770369 -0.3848097 -0.0644798 0.014086 0.0118615 -0.3045454 -0.0374286 0.2935659 0.1976506 -0.2585478 -0.7438621 -0.3045467 0.074194 -0.2668258 -0.4414864 0.0392822 0.0732125 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Gaussian 16 1-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 126 C1[X(C16H23ClN3O)] 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 0 285.6436999999998 AuxInfo=1/0/N:10,11,12,16,17,19,20,13,8,9,18,15,14,21,7,6,1,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,19.2/rA:44nClONN2NCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s3s6;s7;s7;s7;s8;s13;s3s5;s14;s14;s4s5;s16;s17;s1s19s20;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s2;s15;s16;s5;s18;s19;s20;s17;/rC:4.53,-1.874,-1.7824;-1.1519,.0713,-1.0388;-.7196,2.0722,.7857;-.2776,2.5123,2.004;1.157,3.0169,.4254;-2.0962,.0465,.0426;-3.5589,-.2051,-.5335;-1.7137,-1.0337,1.0784;-2.0586,1.4725,.6519;-3.7205,-1.6765,-.9693;-4.6453,.1138,.5142;-3.7989,.6691,-1.7817;-.3322,-.9662,1.7582;.8723,-1.1986,.8687;.1423,2.3787,-.1698;.9363,-2.2877,-.0104;1.9781,-.3466,.9333;.8697,3.0824,1.7589;2.0469,-2.5024,-.8227;3.1021,-.5417,.1311;3.1182,-1.6174,-.7476;-1.8031,-2.0062,.5933;-2.4697,-1.022,1.8669;-2.6335,2.1688,.0468;-2.4731,1.4678,1.6562;-2.905,-2.0031,-1.6224;-4.6505,-1.7838,-1.5342;-3.7762,-2.3595,-.1193;-4.6988,1.1803,.7482;-4.4938,-.4346,1.4472;-5.6231,-.1766,.1192;-4.8251,.5223,-2.1302;-3.676,1.7379,-1.589;-3.1245,.3962,-2.5952;-.3363,-1.7481,2.5271;-.2085,-.0273,2.2994;-.9876,-.8287,-1.3438;.0422,2.1558,-1.2169;.1093,-2.9866,-.0731;1.9873,3.3706,-.0395;1.5118,3.5386,2.494;2.0781,-3.3466,-1.5006;3.9482,.132,.1924;1.9703,.4844,1.6288; oldchk=opt-b3lyp-pople.chk #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 CONF17 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 44 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 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 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 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 629 A 608 A 608 957 629 82 82 1918.1414022164 44 44 44 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 -0.0571792199 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.051479 0.000000 7.051657 2.742201 0.000000 7.529222 3.997693 1.368613 0.000000 6.338128 4.018894 2.131631 2.191932 0.000000 7.136178 1.435945 2.559447 3.637885 4.421877 0.000000 8.353080 2.474933 3.871437 4.958788 5.791385 1.592052 0.000000 6.919071 2.453449 3.274296 3.936193 5.007492 1.544670 2.586386 0.000000 7.780347 2.375742 1.473260 2.465977 3.574434 1.551144 2.543690 2.565525 0.000000 8.292770 3.107645 5.112605 6.183860 6.911105 2.575118 1.543097 2.938267 3.912366 0.000000 9.664954 3.823324 4.395479 5.200833 6.488644 2.593235 1.542664 3.198340 2.925064 2.502305 0.000000 8.708455 2.813522 4.247645 5.488896 5.911369 2.571990 1.542718 3.927849 3.097859 2.483607 2.509231 0.000000 6.082780 3.093786 3.213734 3.487680 4.456380 2.660880 4.030166 1.541157 3.186132 4.407262 4.616989 5.217568 0.000000 4.567623 3.057529 3.638587 4.047481 4.248284 3.323311 4.752683 2.599692 3.971337 4.969911 5.682567 5.686191 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C16H23ClN3O(1+) 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 0 285.6436999999998 AuxInfo=1/0/N:10,11,12,16,17,19,20,13,8,9,18,15,14,21,7,6,1,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,19.2/rA:44nClONN2NCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s3s6;s7;s7;s7;s8;s13;s3s5;s14;s14;s4s5;s16;s17;s1s19s20;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s2;s15;s16;s5;s18;s19;s20;s17;/rC:5.1326,-1.0527,-.906;-.9018,-.6057,-.9918;-1.1832,1.9987,-.1812;-.998,2.9985,.735;.4223,3.1882,-.9237;-1.9186,-.4454,.0093;-3.2011,-1.2984,-.3931;-1.3884,-.8616,1.3992;-2.3061,1.0559,-.0372;-2.9399,-2.8026,-.1688;-4.4376,-.8909,.4344;-3.5199,-1.1093,-1.8907;-.1485,-.1491,1.9739;1.1629,-.3845,1.2524;-.33,2.1127,-1.1856;1.592,-1.674,.9116;2.0053,.6865,.942;-.0119,3.7091,.2617;2.8005,-1.8883,.2536;3.2207,.4971,.2848;3.6002,-.7937,-.0608;-1.1781,-1.9311,1.3685;-2.2022,-.7371,2.1174;-2.9702,1.2599,-.8731;-2.8101,1.347,.8801;-2.004,-3.1302,-.6324;-3.7477,-3.3797,-.627;-2.9116,-3.0676,.89;-4.7824,.1194,.1993;-4.2527,-.9483,1.5099;-5.2632,-1.5717,.2077;-4.4331,-1.6592,-2.135;-3.6912,-.0657,-2.166;-2.7161,-1.494,-2.5209;-.0371,-.5192,3.0001;-.3233,.9234,2.0693;-.4848,-1.4696,-.8921;-.2591,1.4652,-2.0411;.9791,-2.5346,1.1565;1.1812,3.5342,-1.5025;.4129,4.5811,.7306;3.115,-2.8914,-.0071;3.8584,1.3404,.049;1.7148,1.6917,1.2241; 0.4070866 0.1896576 0.1521712 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= 608 RedAO= T EigKep= 1.30D-06 NBF= 608 NBsUse= 607 1.00D-06 EigRej= 9.59D-07 NBFU= 607 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= 624 624 624 624 624 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -1323.39869217358 -1323.39869217 1 1.318365709087e+03 -6.914173754473e+03 2.354329600386e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414774137 LenY= 1414377867 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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0.07668 0.08159 0.08356 0.08637 0.08887 0.09367 0.09836 0.10070 0.10362 0.10573 0.11193 0.11378 0.11414 0.11973 0.12344 0.12539 0.12771 0.12995 0.13282 0.13816 0.13972 0.14404 0.14548 0.14806 0.15184 0.15530 0.15854 0.16235 0.16608 0.16747 0.17024 0.17187 0.17322 0.17918 0.17977 0.18117 0.18389 0.18465 0.19076 0.19230 0.19742 0.19837 0.20175 0.20649 0.20800 0.21013 0.21431 0.21686 0.21788 0.21838 0.22177 0.22411 0.22516 0.22958 0.23126 0.23381 0.23579 0.23875 0.24447 0.24580 0.24774 0.25132 0.25195 0.25782 0.25838 0.25878 0.26580 0.26735 0.27260 0.27534 0.27693 0.27933 0.28431 0.28546 0.28917 0.29138 0.29484 0.29610 0.30111 0.30823 0.30966 0.31543 0.31815 0.32107 0.32537 0.33024 0.33120 0.33729 0.33978 0.34374 0.34906 0.35408 0.35768 0.36484 0.36827 0.37949 0.38148 0.39321 0.39851 0.40827 0.41216 0.41511 0.42459 0.43582 0.43904 0.44607 0.45189 0.45484 0.46206 0.46353 0.47131 0.48989 0.50049 0.50990 0.51760 0.52153 0.52436 0.52725 0.53277 0.54387 0.54711 0.55714 0.56240 0.56951 0.57701 0.57986 0.58579 0.58705 0.59064 0.59650 0.59990 0.60421 0.61133 0.62085 0.62722 0.63100 0.63624 0.64315 0.64549 0.65317 0.65525 0.65998 0.66734 0.66854 0.67531 0.67944 0.68632 0.68963 0.69282 0.69722 0.69956 0.70417 0.71477 0.71796 0.72402 0.72488 0.72830 0.73630 0.73792 0.74388 0.74777 0.75152 0.75721 0.76066 0.76824 0.77367 0.77828 0.78575 0.79388 0.79681 0.80609 0.81852 0.82009 0.82400 0.83027 0.83613 0.84673 0.85059 0.85547 0.86441 0.86895 0.87242 0.87905 0.88400 0.88984 0.90082 0.91532 0.92307 0.92685 0.92925 0.93905 0.94161 0.94581 0.95283 0.95972 0.96966 0.97774 0.98096 0.99908 1.00937 1.01248 1.02401 1.03130 1.04501 1.05598 1.05901 1.07157 1.07918 1.09103 1.11065 1.11984 1.12706 1.13885 1.14863 1.15587 1.16146 1.17802 1.18798 1.19906 1.20126 1.21850 1.22537 1.23988 1.25391 1.26526 1.27345 1.28011 1.28972 1.31659 1.32567 1.33878 1.34522 1.37184 1.37471 1.39552 1.41657 1.43680 1.44211 1.44636 1.45989 1.46537 1.47321 1.48553 1.49728 1.50650 1.50855 1.51193 1.52290 1.52922 1.53736 1.54848 1.55498 1.56163 1.56630 1.57721 1.58783 1.59675 1.60001 1.60996 1.61386 1.62115 1.62212 1.62438 1.63526 1.63712 1.64604 1.64968 1.66052 1.67108 1.67890 1.68645 1.69131 1.69732 1.70053 1.70975 1.71922 1.72450 1.72809 1.73790 1.74520 1.75081 1.75479 1.76462 1.76996 1.78270 1.79036 1.79760 1.80677 1.80918 1.81448 1.82704 1.83120 1.84164 1.84240 1.85115 1.86616 1.87056 1.87621 1.88846 1.90680 1.91354 1.92961 1.93202 1.95166 1.95377 1.95721 1.96280 1.97923 1.98728 2.00620 2.01238 2.02567 2.03606 2.04745 2.05562 2.06286 2.06873 2.08910 2.09351 2.11593 2.13207 2.13664 2.15526 2.16123 2.16392 2.18948 2.20387 2.20820 2.22423 2.23152 2.24633 2.24967 2.25027 2.26780 2.27084 2.28245 2.28478 2.30302 2.30848 2.33391 2.34079 2.36549 2.36941 2.38094 2.39989 2.41247 2.41752 2.42845 2.44391 2.45198 2.46200 2.48367 2.48775 2.49813 2.50304 2.51460 2.52426 2.53015 2.53282 2.53594 2.53916 2.54925 2.56547 2.57609 2.59231 2.59474 2.60983 2.61956 2.62190 2.63116 2.64265 2.64588 2.65254 2.67083 2.67650 2.68899 2.69303 2.70252 2.71411 2.72892 2.73632 2.74541 2.75047 2.75720 2.76517 2.77329 2.77869 2.78850 2.79336 2.80159 2.80916 2.81053 2.82550 2.83229 2.86102 2.86798 2.87315 2.88515 2.89541 2.89789 2.90471 2.91968 2.92848 2.94353 2.95569 2.96349 2.96783 2.99405 3.00831 3.02813 3.04220 3.05044 3.07502 3.09880 3.11551 3.14396 3.15163 3.15927 3.17969 3.19331 3.19840 3.21848 3.22464 3.27332 3.28879 3.29410 3.36475 3.37179 3.38408 3.42629 3.45173 3.47566 3.48828 3.51962 3.55547 3.60246 3.64714 3.67035 3.68158 3.71212 3.77427 3.79603 3.79814 3.80633 3.81120 3.82040 3.83599 3.83881 3.85339 3.86366 3.86444 3.88944 3.90162 3.93603 3.98898 3.99202 4.09478 4.13286 4.14314 4.15856 4.17232 4.25429 4.27052 4.28812 4.30650 4.41342 4.53772 4.74833 4.83066 4.88713 5.00696 5.25225 5.44554 5.47865 5.68217 9.77234 23.56699 23.73117 23.78777 23.86972 23.89824 23.91046 23.91186 23.93720 23.97078 23.98044 23.99095 23.99978 24.00587 24.06279 24.09222 24.16942 25.83243 26.12002 26.58206 35.45165 35.49699 35.62605 49.98869 215.76466 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 44 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 H 0.339634 -0.180013 0.159453 -0.103535 -0.167105 0.622281 0.454169 -0.602301 -0.854775 -0.577387 -0.656161 -0.470651 -0.947842 1.098003 0.073484 -0.535641 -0.426079 -0.030833 -0.825708 -0.579200 0.734373 0.190772 0.191136 0.239141 0.237297 0.165084 0.163864 0.161298 0.160160 0.162273 0.165547 0.161503 0.146423 0.159234 0.196662 0.161709 0.258698 0.241146 0.162901 0.417944 0.222035 0.179242 0.172996 0.158769 1.00000 -4.3396 9.3222 -2.1297 10.5010 -131.4873 -83.3634 -126.6605 14.5126 -0.7148 -12.2945 -17.6502 30.4737 -12.8234 14.5126 -0.7148 -12.2945 -113.3080 150.2054 -19.3750 44.7890 28.5947 -4.8652 -4.9559 22.7330 -31.7402 -2.3596 -6528.5952 -1921.3140 -939.0049 127.8057 11.8660 148.1496 -70.1645 -49.8570 -54.4947 -1409.5144 -1234.7672 -542.7692 -22.0480 -10.3897 25.3972 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ12 APULGAR 2024-11-01T00:00:00.000 0 Wavefunction tebuconazole CONF17 octanol 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1323.3986922 RMSD=7.030e-09 Dipole=-0.6325892,3.9795195,0.9120881 Quadrupole=-4.7269853,16.5519546,-11.8249693,18.180509,5.1563363,3.6424959 PG=C01 [X(C16H23Cl1N3O1)] 0 4.5299538132 -1.8739846206 -1.7823905546 0 -1.1518951288 0.0712959946 -1.0388372115 0 -0.7196150584 2.0722390317 0.7857251602 0 -0.277644871 2.5123321002 2.0039546298 0 1.1569956197 3.0168863848 0.4254124568 0 -2.0962065143 0.0465060557 0.0426424207 0 -3.5588696824 -0.2051076544 -0.5334967931 0 -1.7137200908 -1.0337411456 1.078391296 0 -2.0585999314 1.4724745453 0.651942046 0 -3.7204975571 -1.6765332581 -0.96930861 0 -4.6453117374 0.1138129622 0.5142373922 0 -3.7988969574 0.6691300502 -1.781724863 0 -0.3322236418 -0.9662467918 1.7581531068 0 0.8722508196 -1.1986014237 0.8686942061 0 0.1423136771 2.3786642283 -0.1698347899 0 0.9363153232 -2.2877492363 -0.0104090462 0 1.978136918 -0.346635875 0.9332709264 0 0.8697189235 3.0823903325 1.7588841618 0 2.0469379623 -2.5024179501 -0.8226647212 0 3.1021273004 -0.5416808962 0.1311140549 0 3.1182272344 -1.6174073279 -0.7476097834 0 -1.8031183343 -2.0062357522 0.5933401505 0 -2.4697341943 -1.0220348582 1.8669300186 0 -2.6334527262 2.1687830219 0.0468424592 0 -2.4731365742 1.467815378 1.6561781283 0 -2.9050072045 -2.0030902952 -1.6223579506 0 -4.6505434318 -1.7837638931 -1.5341593145 0 -3.7762005433 -2.3594834977 -0.1193028918 0 -4.6987854505 1.1803128255 0.7482291356 0 -4.493822599 -0.4345666859 1.4472094033 0 -5.6230720434 -0.1765700677 0.1191896164 0 -4.8250875969 0.5223442828 -2.1301792475 0 -3.6760406125 1.7378518668 -1.5889521113 0 -3.1244574109 0.3961708617 -2.5952029293 0 -0.3363241807 -1.7480765805 2.5270920458 0 -0.2084663231 -0.0272977507 2.2994059854 0 -0.9876388224 -0.8287388369 -1.3438023849 0 0.0422444764 2.1557758736 -1.2169068461 0 0.1092774737 -2.9865691526 -0.0731301077 0 1.9873143136 3.3705892742 -0.0394959542 0 1.5117717463 3.538610633 2.494001359 0 2.0781469938 -3.3466503479 -1.5005628363 0 3.9481873204 0.1320179611 0.1923754966 0 1.9703213983 0.4843881957 1.6288254014 Gaussian 16 1-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 126 C1[X(C16H23ClN3O)] 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 0 285.6436999999998 AuxInfo=1/0/N:10,11,12,16,17,19,20,13,8,9,18,15,14,21,7,6,1,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,19.2/rA:44nClONN2NCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s3s6;s7;s7;s7;s8;s13;s3s5;s14;s14;s4s5;s16;s17;s1s19s20;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s2;s15;s16;s5;s18;s19;s20;s17;/rC:4.53,-1.874,-1.7824;-1.1519,.0713,-1.0388;-.7196,2.0722,.7857;-.2776,2.5123,2.004;1.157,3.0169,.4254;-2.0962,.0465,.0426;-3.5589,-.2051,-.5335;-1.7137,-1.0337,1.0784;-2.0586,1.4725,.6519;-3.7205,-1.6765,-.9693;-4.6453,.1138,.5142;-3.7989,.6691,-1.7817;-.3322,-.9662,1.7582;.8723,-1.1986,.8687;.1423,2.3787,-.1698;.9363,-2.2877,-.0104;1.9781,-.3466,.9333;.8697,3.0824,1.7589;2.0469,-2.5024,-.8227;3.1021,-.5417,.1311;3.1182,-1.6174,-.7476;-1.8031,-2.0062,.5933;-2.4697,-1.022,1.8669;-2.6335,2.1688,.0468;-2.4731,1.4678,1.6562;-2.905,-2.0031,-1.6224;-4.6505,-1.7838,-1.5342;-3.7762,-2.3595,-.1193;-4.6988,1.1803,.7482;-4.4938,-.4346,1.4472;-5.6231,-.1766,.1192;-4.8251,.5223,-2.1302;-3.676,1.7379,-1.589;-3.1245,.3962,-2.5952;-.3363,-1.7481,2.5271;-.2085,-.0273,2.2994;-.9876,-.8287,-1.3438;.0422,2.1558,-1.2169;.1093,-2.9866,-.0731;1.9873,3.3706,-.0395;1.5118,3.5386,2.494;2.0781,-3.3466,-1.5006;3.9482,.132,.1924;1.9703,.4844,1.6288; oldchk=opt-b3lyp-pople.chk #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 CONF17 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 44 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 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 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 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 629 A 608 A 608 957 629 82 82 1918.1414022164 44 44 44 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 -0.0571792199 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.051479 0.000000 7.051657 2.742201 0.000000 7.529222 3.997693 1.368613 0.000000 6.338128 4.018894 2.131631 2.191932 0.000000 7.136178 1.435945 2.559447 3.637885 4.421877 0.000000 8.353080 2.474933 3.871437 4.958788 5.791385 1.592052 0.000000 6.919071 2.453449 3.274296 3.936193 5.007492 1.544670 2.586386 0.000000 7.780347 2.375742 1.473260 2.465977 3.574434 1.551144 2.543690 2.565525 0.000000 8.292770 3.107645 5.112605 6.183860 6.911105 2.575118 1.543097 2.938267 3.912366 0.000000 9.664954 3.823324 4.395479 5.200833 6.488644 2.593235 1.542664 3.198340 2.925064 2.502305 0.000000 8.708455 2.813522 4.247645 5.488896 5.911369 2.571990 1.542718 3.927849 3.097859 2.483607 2.509231 0.000000 6.082780 3.093786 3.213734 3.487680 4.456380 2.660880 4.030166 1.541157 3.186132 4.407262 4.616989 5.217568 0.000000 4.567623 3.057529 3.638587 4.047481 4.248284 3.323311 4.752683 2.599692 3.971337 4.969911 5.682567 5.686191 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4.195808 4.578895 5.174005 6.699876 2.820071 2.202268 2.867753 3.193676 2.824902 1.092752 3.482396 4.206932 5.450979 5.658874 5.919910 6.492929 6.421348 7.225641 7.709866 8.009972 3.230964 2.149004 3.492769 2.783145 3.795635 3.276195 2.583456 1.771558 0.000000 10.468102 4.625353 5.435559 6.273446 7.500750 3.534742 2.165120 4.115561 3.963412 2.656032 1.093801 2.767002 5.594897 6.617819 6.312878 6.891983 7.646570 7.447534 8.070050 8.732843 8.901554 4.261988 3.703100 3.800492 3.871489 3.709048 2.502488 2.869307 1.758160 1.762215 0.000000 9.663340 3.858344 5.268736 6.459903 6.967001 3.520564 2.163767 4.732540 4.036880 2.720809 2.681820 1.093633 6.125427 6.664425 5.653667 6.751579 7.511572 7.355914 7.621254 8.311819 8.341839 4.789945 4.889752 3.500492 4.556544 3.212851 2.388271 3.667250 2.955353 3.717946 2.486950 0.000000 8.967783 3.074304 3.806752 5.005786 5.389975 2.831718 2.214228 4.318235 2.776355 3.470441 2.828497 1.092896 5.449438 5.945565 4.123635 6.322269 6.532719 5.803423 7.163768 7.355165 7.624152 4.721062 4.584242 1.987087 3.471422 3.819719 3.654372 4.354085 2.611374 3.821838 3.220821 1.758037 0.000000 8.025228 2.533539 4.474723 5.808161 5.858593 2.852682 2.191092 4.186899 3.583076 2.700907 3.472944 1.091385 5.348314 5.524089 4.525979 5.511303 6.248068 6.490554 6.187652 6.861685 6.814632 4.205271 4.727642 3.219261 4.432480 2.598276 2.864763 3.761447 3.777820 4.348147 3.733502 1.767572 1.765472 0.000000 6.501396 4.085477 4.215932 4.292808 5.417742 3.534148 4.704546 2.122788 4.105408 4.866474 5.107405 6.033092 1.096605 2.124349 4.953029 2.889597 3.140228 5.037668 4.179694 4.361084 4.761793 2.440805 2.348274 5.173995 3.958083 4.886829 5.925160 4.382918 5.547151 4.491798 6.018084 6.855216 6.344070 6.213645 0.000000 6.521038 3.470396 2.638287 2.557694 3.826669 2.943126 4.391145 2.183940 2.895937 5.073346 4.784594 5.480131 1.090823 2.141690 3.465379 3.428617 2.597987 3.335387 4.578252 3.990753 4.783267 3.061008 2.507961 3.972074 2.788877 5.153186 6.124822 4.900813 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C16H23ClN3O(1+) 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 0 285.6436999999998 AuxInfo=1/0/N:10,11,12,16,17,19,20,13,8,9,18,15,14,21,7,6,1,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,19.2/rA:44nClONN2NCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s3s6;s7;s7;s7;s8;s13;s3s5;s14;s14;s4s5;s16;s17;s1s19s20;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s2;s15;s16;s5;s18;s19;s20;s17;/rC:5.1326,-1.0527,-.906;-.9018,-.6057,-.9918;-1.1832,1.9987,-.1812;-.998,2.9985,.735;.4223,3.1882,-.9237;-1.9186,-.4454,.0093;-3.2011,-1.2984,-.3931;-1.3884,-.8616,1.3992;-2.3061,1.0559,-.0372;-2.9399,-2.8026,-.1688;-4.4376,-.8909,.4344;-3.5199,-1.1093,-1.8907;-.1485,-.1491,1.9739;1.1629,-.3845,1.2524;-.33,2.1127,-1.1856;1.592,-1.674,.9116;2.0053,.6865,.942;-.0119,3.7091,.2617;2.8005,-1.8883,.2536;3.2207,.4971,.2848;3.6002,-.7937,-.0608;-1.1781,-1.9311,1.3685;-2.2022,-.7371,2.1174;-2.9702,1.2599,-.8731;-2.8101,1.347,.8801;-2.004,-3.1302,-.6324;-3.7477,-3.3797,-.627;-2.9116,-3.0676,.89;-4.7824,.1194,.1993;-4.2527,-.9483,1.5099;-5.2632,-1.5717,.2077;-4.4331,-1.6592,-2.135;-3.6912,-.0657,-2.166;-2.7161,-1.494,-2.5209;-.0371,-.5192,3.0001;-.3233,.9234,2.0693;-.4848,-1.4696,-.8921;-.2591,1.4652,-2.0411;.9791,-2.5346,1.1565;1.1812,3.5342,-1.5025;.4129,4.5811,.7306;3.115,-2.8914,-.0071;3.8584,1.3404,.049;1.7148,1.6917,1.2241; 0.4070866 0.1896576 0.1521712 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= 608 RedAO= T EigKep= 1.30D-06 NBF= 608 NBsUse= 607 1.00D-06 EigRej= 9.59D-07 NBFU= 607 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= 624 624 624 624 624 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -1323.39869217358 -1323.39869217 1 1.318365709087e+03 -6.914173754473e+03 2.354329600386e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414774137 LenY= 1414377867 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.5277 273.83 0.0006 0.000 82 83 0.70373 -1323.23230121 2 Singlet-A 4.9922 248.36 0.0160 0.000 81 84 0.14551 81 86 0.27615 82 84 0.41075 82 85 0.43813 82 86 -0.18060 3 Singlet-A 5.2274 237.18 0.0116 0.000 82 84 0.52723 82 85 -0.46306 4 Singlet-A 5.2335 236.91 0.0050 0.000 81 83 0.70324 5 Singlet-A 5.4889 225.88 0.0640 0.000 80 83 0.56648 82 85 0.10115 82 86 0.37087 6 Singlet-A 5.4976 225.52 0.1170 0.000 80 83 -0.41444 81 84 -0.15272 81 85 -0.15049 82 84 0.12701 82 85 0.14637 82 86 0.48671 7 Singlet-A 5.7412 215.95 0.0024 0.000 82 87 0.59669 82 89 -0.31353 82 90 -0.15758 8 Singlet-A 5.9089 209.83 0.0128 0.000 81 84 0.56695 81 85 -0.38423 9 Singlet-A 5.9409 208.70 0.0047 0.000 82 87 0.31792 82 89 0.59671 10 Singlet-A 6.1256 202.40 0.0893 0.000 80 84 0.37195 80 85 0.31192 81 84 0.11486 81 85 0.18194 81 86 0.35561 82 85 -0.15629 82 86 0.15431 PT43908.100S Fri Nov 1 02:58:58 2024 -101.56370 -19.13973 -14.46162 -14.43757 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0.10573 0.11193 0.11378 0.11414 0.11973 0.12344 0.12539 0.12771 0.12995 0.13282 0.13816 0.13972 0.14404 0.14548 0.14806 0.15184 0.15530 0.15854 0.16235 0.16608 0.16747 0.17024 0.17187 0.17322 0.17918 0.17977 0.18117 0.18389 0.18465 0.19076 0.19230 0.19742 0.19837 0.20175 0.20649 0.20800 0.21013 0.21431 0.21686 0.21788 0.21838 0.22177 0.22411 0.22516 0.22958 0.23126 0.23381 0.23579 0.23875 0.24447 0.24580 0.24774 0.25132 0.25195 0.25782 0.25838 0.25878 0.26580 0.26735 0.27260 0.27534 0.27693 0.27933 0.28431 0.28546 0.28917 0.29138 0.29484 0.29610 0.30111 0.30823 0.30966 0.31543 0.31815 0.32107 0.32537 0.33024 0.33120 0.33729 0.33978 0.34374 0.34906 0.35408 0.35768 0.36484 0.36827 0.37949 0.38148 0.39321 0.39851 0.40827 0.41216 0.41511 0.42459 0.43582 0.43904 0.44607 0.45189 0.45484 0.46206 0.46353 0.47131 0.48989 0.50049 0.50990 0.51760 0.52153 0.52436 0.52725 0.53277 0.54387 0.54711 0.55714 0.56240 0.56951 0.57701 0.57986 0.58579 0.58705 0.59064 0.59650 0.59990 0.60421 0.61133 0.62085 0.62722 0.63100 0.63624 0.64315 0.64549 0.65317 0.65525 0.65998 0.66734 0.66854 0.67531 0.67944 0.68632 0.68963 0.69282 0.69722 0.69956 0.70417 0.71477 0.71796 0.72402 0.72488 0.72830 0.73630 0.73792 0.74388 0.74777 0.75152 0.75721 0.76066 0.76824 0.77367 0.77828 0.78575 0.79388 0.79681 0.80609 0.81852 0.82009 0.82400 0.83027 0.83613 0.84673 0.85059 0.85547 0.86441 0.86895 0.87242 0.87905 0.88400 0.88984 0.90082 0.91532 0.92307 0.92685 0.92925 0.93905 0.94161 0.94581 0.95283 0.95972 0.96966 0.97774 0.98096 0.99908 1.00937 1.01248 1.02401 1.03130 1.04501 1.05598 1.05901 1.07157 1.07918 1.09103 1.11065 1.11984 1.12706 1.13885 1.14863 1.15587 1.16146 1.17802 1.18798 1.19906 1.20126 1.21850 1.22537 1.23988 1.25391 1.26526 1.27345 1.28011 1.28972 1.31659 1.32567 1.33878 1.34522 1.37184 1.37471 1.39552 1.41657 1.43680 1.44211 1.44636 1.45989 1.46537 1.47321 1.48553 1.49728 1.50650 1.50855 1.51193 1.52290 1.52922 1.53736 1.54848 1.55498 1.56163 1.56630 1.57721 1.58783 1.59675 1.60001 1.60996 1.61386 1.62115 1.62212 1.62438 1.63526 1.63712 1.64604 1.64968 1.66052 1.67108 1.67890 1.68645 1.69131 1.69732 1.70053 1.70975 1.71922 1.72450 1.72809 1.73790 1.74520 1.75081 1.75479 1.76462 1.76996 1.78270 1.79036 1.79760 1.80677 1.80918 1.81448 1.82704 1.83120 1.84164 1.84240 1.85115 1.86616 1.87056 1.87621 1.88846 1.90680 1.91354 1.92961 1.93202 1.95166 1.95377 1.95721 1.96280 1.97923 1.98728 2.00620 2.01238 2.02567 2.03606 2.04745 2.05562 2.06286 2.06873 2.08910 2.09351 2.11593 2.13207 2.13664 2.15526 2.16123 2.16392 2.18948 2.20387 2.20820 2.22423 2.23152 2.24633 2.24967 2.25027 2.26780 2.27084 2.28245 2.28478 2.30302 2.30848 2.33391 2.34079 2.36549 2.36941 2.38094 2.39989 2.41247 2.41752 2.42845 2.44391 2.45198 2.46200 2.48367 2.48775 2.49813 2.50304 2.51460 2.52426 2.53015 2.53282 2.53594 2.53916 2.54925 2.56547 2.57609 2.59231 2.59474 2.60983 2.61956 2.62190 2.63116 2.64265 2.64588 2.65254 2.67083 2.67650 2.68899 2.69303 2.70252 2.71411 2.72892 2.73632 2.74541 2.75047 2.75720 2.76517 2.77329 2.77869 2.78850 2.79336 2.80159 2.80916 2.81053 2.82550 2.83229 2.86102 2.86798 2.87315 2.88515 2.89541 2.89789 2.90471 2.91968 2.92848 2.94353 2.95569 2.96349 2.96783 2.99405 3.00831 3.02813 3.04220 3.05044 3.07502 3.09880 3.11551 3.14396 3.15163 3.15927 3.17969 3.19331 3.19840 3.21848 3.22464 3.27332 3.28879 3.29410 3.36475 3.37179 3.38408 3.42629 3.45173 3.47566 3.48828 3.51962 3.55547 3.60246 3.64714 3.67035 3.68158 3.71212 3.77427 3.79603 3.79814 3.80633 3.81120 3.82040 3.83599 3.83881 3.85339 3.86366 3.86444 3.88944 3.90162 3.93603 3.98898 3.99202 4.09478 4.13286 4.14314 4.15856 4.17232 4.25429 4.27052 4.28812 4.30650 4.41342 4.53772 4.74833 4.83066 4.88713 5.00696 5.25225 5.44554 5.47865 5.68217 9.77234 23.56699 23.73117 23.78777 23.86972 23.89824 23.91046 23.91186 23.93720 23.97078 23.98044 23.99095 23.99978 24.00587 24.06279 24.09222 24.16942 25.83243 26.12002 26.58206 35.45165 35.49699 35.62605 49.98869 215.76466 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 44 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 H 0.339634 -0.180013 0.159453 -0.103535 -0.167105 0.622280 0.454169 -0.602301 -0.854775 -0.577387 -0.656161 -0.470651 -0.947842 1.098003 0.073484 -0.535641 -0.426079 -0.030833 -0.825708 -0.579200 0.734373 0.190772 0.191136 0.239141 0.237297 0.165084 0.163864 0.161298 0.160160 0.162273 0.165547 0.161503 0.146423 0.159234 0.196662 0.161709 0.258698 0.241146 0.162901 0.417944 0.222035 0.179242 0.172996 0.158769 1.00000 -4.3396 9.3222 -2.1297 10.5010 -131.4873 -83.3634 -126.6605 14.5126 -0.7148 -12.2945 -17.6502 30.4737 -12.8234 14.5126 -0.7148 -12.2945 -113.3080 150.2054 -19.3750 44.7890 28.5947 -4.8652 -4.9559 22.7330 -31.7402 -2.3596 -6528.5952 -1921.3140 -939.0049 127.8057 11.8660 148.1496 -70.1645 -49.8570 -54.4947 -1409.5144 -1234.7672 -542.7692 -22.0480 -10.3897 25.3972 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ12 APULGAR 2024-11-01T00:00:00.000 0 Electronic spectrum tebuconazole CONF17 octanol 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1323.3986922 RMSD=6.577e-09 PG=C01 [X(C16H23Cl1N3O1)] 0 4.5299538132 -1.8739846206 -1.7823905546 0 -1.1518951288 0.0712959946 -1.0388372115 0 -0.7196150584 2.0722390317 0.7857251602 0 -0.277644871 2.5123321002 2.0039546298 0 1.1569956197 3.0168863848 0.4254124568 0 -2.0962065143 0.0465060557 0.0426424207 0 -3.5588696824 -0.2051076544 -0.5334967931 0 -1.7137200908 -1.0337411456 1.078391296 0 -2.0585999314 1.4724745453 0.651942046 0 -3.7204975571 -1.6765332581 -0.96930861 0 -4.6453117374 0.1138129622 0.5142373922 0 -3.7988969574 0.6691300502 -1.781724863 0 -0.3322236418 -0.9662467918 1.7581531068 0 0.8722508196 -1.1986014237 0.8686942061 0 0.1423136771 2.3786642283 -0.1698347899 0 0.9363153232 -2.2877492363 -0.0104090462 0 1.978136918 -0.346635875 0.9332709264 0 0.8697189235 3.0823903325 1.7588841618 0 2.0469379623 -2.5024179501 -0.8226647212 0 3.1021273004 -0.5416808962 0.1311140549 0 3.1182272344 -1.6174073279 -0.7476097834 0 -1.8031183343 -2.0062357522 0.5933401505 0 -2.4697341943 -1.0220348582 1.8669300186 0 -2.6334527262 2.1687830219 0.0468424592 0 -2.4731365742 1.467815378 1.6561781283 0 -2.9050072045 -2.0030902952 -1.6223579506 0 -4.6505434318 -1.7837638931 -1.5341593145 0 -3.7762005433 -2.3594834977 -0.1193028918 0 -4.6987854505 1.1803128255 0.7482291356 0 -4.493822599 -0.4345666859 1.4472094033 0 -5.6230720434 -0.1765700677 0.1191896164 0 -4.8250875969 0.5223442828 -2.1301792475 0 -3.6760406125 1.7378518668 -1.5889521113 0 -3.1244574109 0.3961708617 -2.5952029293 0 -0.3363241807 -1.7480765805 2.5270920458 0 -0.2084663231 -0.0272977507 2.2994059854 0 -0.9876388224 -0.8287388369 -1.3438023849 0 0.0422444764 2.1557758736 -1.2169068461 0 0.1092774737 -2.9865691526 -0.0731301077 0 1.9873143136 3.3705892742 -0.0394959542 0 1.5117717463 3.538610633 2.494001359 0 2.0781469938 -3.3466503479 -1.5005628363 0 3.9481873204 0.1320179611 0.1923754966 0 1.9703213983 0.4843881957 1.6288254014 Gaussian 16 1-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 126 C1[X(C16H23ClN3O)] 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 0 285.6436999999998 AuxInfo=1/0/N:10,11,12,16,17,19,20,13,8,9,18,15,14,21,7,6,1,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,19.2/rA:44nClONN2NCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s3s6;s7;s7;s7;s8;s13;s3s5;s14;s14;s4s5;s16;s17;s1s19s20;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s2;s15;s16;s5;s18;s19;s20;s17;/rC:4.53,-1.874,-1.7824;-1.1519,.0713,-1.0388;-.7196,2.0722,.7857;-.2776,2.5123,2.004;1.157,3.0169,.4254;-2.0962,.0465,.0426;-3.5589,-.2051,-.5335;-1.7137,-1.0337,1.0784;-2.0586,1.4725,.6519;-3.7205,-1.6765,-.9693;-4.6453,.1138,.5142;-3.7989,.6691,-1.7817;-.3322,-.9662,1.7582;.8723,-1.1986,.8687;.1423,2.3787,-.1698;.9363,-2.2877,-.0104;1.9781,-.3466,.9333;.8697,3.0824,1.7589;2.0469,-2.5024,-.8227;3.1021,-.5417,.1311;3.1182,-1.6174,-.7476;-1.8031,-2.0062,.5933;-2.4697,-1.022,1.8669;-2.6335,2.1688,.0468;-2.4731,1.4678,1.6562;-2.905,-2.0031,-1.6224;-4.6505,-1.7838,-1.5342;-3.7762,-2.3595,-.1193;-4.6988,1.1803,.7482;-4.4938,-.4346,1.4472;-5.6231,-.1766,.1192;-4.8251,.5223,-2.1302;-3.676,1.7379,-1.589;-3.1245,.3962,-2.5952;-.3363,-1.7481,2.5271;-.2085,-.0273,2.2994;-.9876,-.8287,-1.3438;.0422,2.1558,-1.2169;.1093,-2.9866,-.0731;1.9873,3.3706,-.0395;1.5118,3.5386,2.494;2.0781,-3.3466,-1.5006;3.9482,.132,.1924;1.9703,.4844,1.6288; oldchk=opt-b3lyp-pople.chk #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 CONF17 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 44 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 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 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 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1160 A 1034 A 1034 1488 1160 82 82 1918.1414022164 44 44 44 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 -0.0571792199 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.051479 0.000000 7.051657 2.742201 0.000000 7.529222 3.997693 1.368613 0.000000 6.338128 4.018894 2.131631 2.191932 0.000000 7.136178 1.435945 2.559447 3.637885 4.421877 0.000000 8.353080 2.474933 3.871437 4.958788 5.791385 1.592052 0.000000 6.919071 2.453449 3.274296 3.936193 5.007492 1.544670 2.586386 0.000000 7.780347 2.375742 1.473260 2.465977 3.574434 1.551144 2.543690 2.565525 0.000000 8.292770 3.107645 5.112605 6.183860 6.911105 2.575118 1.543097 2.938267 3.912366 0.000000 9.664954 3.823324 4.395479 5.200833 6.488644 2.593235 1.542664 3.198340 2.925064 2.502305 0.000000 8.708455 2.813522 4.247645 5.488896 5.911369 2.571990 1.542718 3.927849 3.097859 2.483607 2.509231 0.000000 6.082780 3.093786 3.213734 3.487680 4.456380 2.660880 4.030166 1.541157 3.186132 4.407262 4.616989 5.217568 0.000000 4.567623 3.057529 3.638587 4.047481 4.248284 3.323311 4.752683 2.599692 3.971337 4.969911 5.682567 5.686191 1.515218 0.000000 6.319553 2.784617 1.322843 2.218015 1.338367 3.239611 4.528453 4.080127 2.518038 5.657305 5.340306 4.588446 3.889827 3.795811 0.000000 4.028071 3.314119 4.731325 5.345291 5.327082 3.827238 4.981737 3.127413 4.852578 4.793639 6.098960 5.856870 2.546247 1.401132 4.736166 0.000000 4.027329 3.723033 3.626374 3.795868 3.499354 4.189040 5.729736 3.758056 4.436615 6.153281 6.652644 6.463521 2.530240 1.397498 3.466172 2.396632 0.000000 7.106588 4.580487 2.119770 1.304404 1.365637 4.578077 5.972859 4.907114 3.520256 7.152655 6.385700 6.336853 4.223284 4.372566 2.178143 5.654488 3.697086 0.000000 2.735209 4.111358 5.582851 6.208154 5.728212 4.940791 6.065174 4.462463 5.901667 5.828113 7.308774 6.719546 3.831560 2.437319 5.280033 1.392596 2.781266 6.264210 0.000000 2.734085 4.454350 4.676196 4.925179 4.066147 5.232252 6.702527 4.932732 5.564278 7.003358 7.784553 7.262861 3.823909 2.438835 4.168871 2.785592 1.394580 4.557102 2.422315 0.000000 1.769061 4.601139 5.540184 6.013136 5.167116 5.530228 6.828181 5.198333 6.189156 6.842573 8.053690 7.358278 4.313753 2.798615 5.015822 2.398659 2.395835 5.781557 1.391595 1.389101 0.000000 6.765308 2.721072 4.224328 4.973365 5.832858 2.145441 2.756172 1.090418 3.488571 2.495379 3.546678 4.096541 2.145203 2.808148 4.857416 2.819266 4.143394 5.864867 4.132094 5.140040 5.115562 0.000000 7.939710 3.372767 3.715703 4.161224 5.616407 2.146935 2.759644 1.092469 2.804961 3.168127 2.802332 4.235492 2.141004 3.492351 4.747205 4.089940 4.594719 5.292441 5.461299 5.855718 6.198032 1.742142 0.000000 8.426414 2.788040 2.053787 3.081906 3.902575 2.189226 2.613149 3.488003 1.086944 4.123189 2.913578 2.636452 4.248841 4.929977 2.792110 5.710272 5.327274 4.004744 6.669499 6.344336 6.931682 4.291724 3.677070 0.000000 8.487323 3.310446 2.048867 2.456043 4.134279 2.183047 2.961784 2.677375 1.086440 4.282058 2.802801 3.770241 3.243234 4.349888 3.317310 5.339114 4.860932 3.713769 6.506803 6.119433 6.823499 3.694263 2.498756 1.762674 0.000000 7.437804 2.777945 5.213743 6.359419 6.774467 2.761744 2.201340 3.106903 4.238915 1.094595 3.474907 2.822268 4.372884 4.595674 5.531343 4.175544 5.755013 7.179378 5.040893 6.426200 6.098630 2.474568 3.650625 4.501611 4.794006 0.000000 9.184296 3.990881 5.975184 7.077919 7.785478 3.515797 2.164540 4.001610 4.701096 1.093408 2.792267 2.608310 5.491406 6.051229 6.492971 5.812814 7.217545 8.062065 6.773400 8.026195 7.810258 3.561401 4.111395 4.710716 5.048972 1.761471 0.000000 8.484914 3.693401 5.459117 6.362602 7.317000 2.938944 2.204569 2.728716 4.269528 1.091803 2.697021 3.454947 4.162562 4.892023 6.148768 4.714320 6.186426 7.397712 5.867205 7.118884 6.962656 2.127369 2.727773 4.673187 4.415713 1.773462 1.760042 0.000000 10.045019 4.123585 4.078080 4.785144 6.145517 2.925199 2.204908 3.731174 2.658046 3.473982 1.093176 2.733455 4.969359 6.058893 5.071009 6.660131 6.851796 5.970558 7.844425 8.012511 8.436259 4.308477 3.327236 2.394706 2.420856 4.355615 3.741307 3.759512 0.000000 9.691789 4.195808 4.578895 5.174005 6.699876 2.820071 2.202268 2.867753 3.193676 2.824902 1.092752 3.482396 4.206932 5.450979 5.658874 5.919910 6.492929 6.421348 7.225641 7.709866 8.009972 3.230964 2.149004 3.492769 2.783145 3.795635 3.276195 2.583456 1.771558 0.000000 10.468102 4.625353 5.435559 6.273446 7.500750 3.534742 2.165120 4.115561 3.963412 2.656032 1.093801 2.767002 5.594897 6.617819 6.312878 6.891983 7.646570 7.447534 8.070050 8.732843 8.901554 4.261988 3.703100 3.800492 3.871489 3.709048 2.502488 2.869307 1.758160 1.762215 0.000000 9.663340 3.858344 5.268736 6.459903 6.967001 3.520564 2.163767 4.732540 4.036880 2.720809 2.681820 1.093633 6.125427 6.664425 5.653667 6.751579 7.511572 7.355914 7.621254 8.311819 8.341839 4.789945 4.889752 3.500492 4.556544 3.212851 2.388271 3.667250 2.955353 3.717946 2.486950 0.000000 8.967783 3.074304 3.806752 5.005786 5.389975 2.831718 2.214228 4.318235 2.776355 3.470441 2.828497 1.092896 5.449438 5.945565 4.123635 6.322269 6.532719 5.803423 7.163768 7.355165 7.624152 4.721062 4.584242 1.987087 3.471422 3.819719 3.654372 4.354085 2.611374 3.821838 3.220821 1.758037 0.000000 8.025228 2.533539 4.474723 5.808161 5.858593 2.852682 2.191092 4.186899 3.583076 2.700907 3.472944 1.091385 5.348314 5.524089 4.525979 5.511303 6.248068 6.490554 6.187652 6.861685 6.814632 4.205271 4.727642 3.219261 4.432480 2.598276 2.864763 3.761447 3.777820 4.348147 3.733502 1.767572 1.765472 0.000000 6.501396 4.085477 4.215932 4.292808 5.417742 3.534148 4.704546 2.122788 4.105408 4.866474 5.107405 6.033092 1.096605 2.124349 4.953029 2.889597 3.140228 5.037668 4.179694 4.361084 4.761793 2.440805 2.348274 5.173995 3.958083 4.886829 5.925160 4.382918 5.547151 4.491798 6.018084 6.855216 6.344070 6.213645 0.000000 6.521038 3.470396 2.638287 2.557694 3.826669 2.943126 4.391145 2.183940 2.895937 5.073346 4.784594 5.480131 1.090823 2.141690 3.465379 3.428617 2.597987 3.335387 4.578252 3.990753 4.783267 3.061008 2.507961 3.972074 2.788877 5.153186 6.124822 4.900813 4.901779 4.388210 5.838971 6.421567 5.500832 5.713101 1.740479 0.000000 5.632826 0.964389 3.608656 4.782711 4.745357 1.979193 2.767081 2.536975 3.228860 2.885744 4.209428 3.215363 3.173422 2.913954 3.597558 2.758305 3.770055 5.326666 3.504489 4.357060 4.223219 2.409155 3.541578 3.691576 4.059649 2.265612 3.790142 3.408615 4.710148 4.498716 4.904377 4.143649 3.724915 2.762680 4.031528 3.810825 0.000000 6.057910 2.408887 2.144282 3.256288 2.163653 3.257063 4.359913 4.304047 2.893621 5.376442 5.398116 4.157343 4.328768 4.036148 1.075199 4.690407 3.825312 3.224695 5.086550 4.296082 4.890687 4.899459 5.091028 2.959153 3.880084 5.113399 6.135379 6.014385 5.224046 5.863727 6.270630 5.214699 3.760149 3.876069 5.422260 4.146459 3.159761 0.000000 4.868449 3.445821 5.197714 5.890832 6.114551 3.751947 4.626421 2.909099 5.010838 4.145661 5.706443 5.617585 2.762286 2.160090 5.366207 1.084562 3.387437 6.384890 2.133245 3.869928 3.373915 2.249999 3.778165 5.840772 5.431474 3.528916 5.122230 3.936027 6.415217 5.478383 6.386933 6.394676 6.240713 5.316091 2.914375 3.806202 2.733874 5.268437 0.000000 6.083441 4.662473 3.113546 3.168964 1.015222 5.266063 6.617386 5.860499 4.522206 7.675748 7.409787 6.619176 5.236406 4.790165 2.098793 5.755192 3.842411 2.136878 5.925295 4.071581 5.163381 6.608942 6.541780 4.775278 5.137264 7.437519 8.535955 8.127620 7.079672 7.661243 8.397946 7.674130 6.094279 6.442749 6.179596 4.673067 5.309041 2.577860 6.628847 0.000000 7.529485 5.621240 3.169786 2.120237 2.162666 5.587617 6.992323 5.771841 4.517705 8.158976 7.318359 7.397226 4.922960 5.048939 3.211995 6.367864 4.212899 1.077389 6.912359 4.976067 6.298672 6.733968 6.086468 5.004788 4.568330 8.195291 9.084486 8.341434 6.868792 7.276611 8.387389 8.404564 6.842999 7.567665 5.600501 3.963936 6.328470 4.224048 7.150883 2.583211 0.000000 2.873939 4.725327 6.512983 7.222124 6.712116 5.596447 6.525371 5.136031 6.705961 6.057706 7.825543 7.123566 4.700578 3.417847 6.188499 2.155368 3.864406 7.308684 1.083166 3.402758 2.153831 4.609269 6.117767 7.417118 7.338820 5.162539 6.907895 6.095553 8.454423 7.769194 8.484208 7.938525 7.679235 6.501849 4.960556 5.539537 3.970327 5.873845 2.458388 6.874902 7.980235 0.000000 2.874404 5.246943 5.089686 5.177390 4.020886 6.046853 7.549599 5.848180 6.171671 7.964239 8.599544 8.012670 4.688258 3.418968 4.434331 3.868820 2.158503 4.542644 3.403720 1.083255 2.152416 6.149018 6.732435 6.891123 6.720154 7.403933 8.977155 8.122247 8.728003 8.553547 9.576512 9.083885 7.992539 7.606752 5.229024 4.662910 5.257878 4.619314 4.953111 3.793037 4.778962 4.297002 0.000000 4.873401 4.127385 3.235405 3.050677 2.919460 4.386840 5.976872 4.022419 4.261786 6.618557 6.719095 6.704466 2.724478 2.148491 3.188271 3.382455 1.083724 2.824510 3.864801 2.139379 3.373822 4.638349 4.694688 5.151174 4.551065 6.366048 7.680159 6.645756 6.762895 6.531663 7.770167 7.765896 6.618661 6.618683 3.333376 2.336368 4.394354 3.822200 4.290417 3.333728 3.207347 4.947884 2.469718 0.000000 C16H23ClN3O(1+) 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 0 285.6436999999998 AuxInfo=1/0/N:10,11,12,16,17,19,20,13,8,9,18,15,14,21,7,6,1,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,19.2/rA:44nClONN2NCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s3s6;s7;s7;s7;s8;s13;s3s5;s14;s14;s4s5;s16;s17;s1s19s20;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s2;s15;s16;s5;s18;s19;s20;s17;/rC:5.1326,-1.0527,-.906;-.9018,-.6057,-.9918;-1.1832,1.9987,-.1812;-.998,2.9985,.735;.4223,3.1882,-.9237;-1.9186,-.4454,.0093;-3.2011,-1.2984,-.3931;-1.3884,-.8616,1.3992;-2.3061,1.0559,-.0372;-2.9399,-2.8026,-.1688;-4.4376,-.8909,.4344;-3.5199,-1.1093,-1.8907;-.1485,-.1491,1.9739;1.1629,-.3845,1.2524;-.33,2.1127,-1.1856;1.592,-1.674,.9116;2.0053,.6865,.942;-.0119,3.7091,.2617;2.8005,-1.8883,.2536;3.2207,.4971,.2848;3.6002,-.7937,-.0608;-1.1781,-1.9311,1.3685;-2.2022,-.7371,2.1174;-2.9702,1.2599,-.8731;-2.8101,1.347,.8801;-2.004,-3.1302,-.6324;-3.7477,-3.3797,-.627;-2.9116,-3.0676,.89;-4.7824,.1194,.1993;-4.2527,-.9483,1.5099;-5.2632,-1.5717,.2077;-4.4331,-1.6592,-2.135;-3.6912,-.0657,-2.166;-2.7161,-1.494,-2.5209;-.0371,-.5192,3.0001;-.3233,.9234,2.0693;-.4848,-1.4696,-.8921;-.2591,1.4652,-2.0411;.9791,-2.5346,1.1565;1.1812,3.5342,-1.5025;.4129,4.5811,.7306;3.115,-2.8914,-.0071;3.8584,1.3404,.049;1.7148,1.6917,1.2241; 0.4070866 0.1896576 0.1521712 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= 1034 RedAO= T EigKep= 1.13D-06 NBF= 1034 NBsUse= 1032 1.00D-06 EigRej= 8.88D-07 NBFU= 1032 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= 1137 1135 1137 1137 1137 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -1323.40526278088 -1323.46007621920 -0.054813438322 -1323.46004948266 0.000026736538 -1323.46033923293 -0.000289750271 -1323.46036476628 -0.000025533343 -1323.46036811099 -0.000003344714 -1323.46036838479 -0.000000273794 -1323.46036839900 -0.000000014216 -1323.46036840053 -0.000000001528 -1323.46036840095 -0.000000000423 -1323.46036840077 0.000000000183 -1323.46036840058 0.000000000194 -1323.46036840 12 1.318111760826e+03 -6.914252474621e+03 2.354600592568e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1412866273 LenY= 1411519513 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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8.69612 8.73773 8.76929 8.82443 8.96576 9.36436 10.02267 10.15441 10.35029 10.43940 10.48192 10.50111 10.60680 10.61362 10.72717 10.75268 10.95336 10.98876 11.17907 11.23421 11.46719 12.29103 14.55770 14.57260 14.59724 14.91435 15.13315 24.01050 24.33877 24.40744 24.42140 24.43190 24.45135 24.47578 24.51746 24.54621 24.95177 24.95752 25.00007 25.10973 25.35641 25.39846 25.77738 26.03971 27.07648 28.13473 36.10414 36.21927 36.30662 50.35086 216.03472 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 44 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 H -0.372783 -0.640773 -0.045875 -0.667732 -0.739287 1.005342 -0.265497 -0.362483 -0.026856 -0.455337 -0.484138 -0.377639 -0.594516 1.295930 0.539297 -0.335682 -0.446177 0.537532 -0.959845 -0.795081 1.003468 0.206823 0.159775 0.190842 0.177437 0.172380 0.156934 0.174544 0.168263 0.157667 0.156465 0.156537 0.157861 0.153001 0.150176 0.172879 0.221934 0.292397 0.159305 0.261304 0.243144 0.162954 0.161846 0.173663 1.00000 -4.3146 9.3556 -2.1084 10.5162 -131.3263 -83.3278 -126.2314 14.2239 -0.5279 -12.2254 -17.6978 30.3007 -12.6029 14.2239 -0.5279 -12.2254 -112.1207 150.9922 -19.2982 44.2955 28.9018 -3.8360 -4.5840 22.8445 -31.4644 -2.5532 -6523.1426 -1918.3462 -937.8606 124.4525 16.1387 144.6708 -70.1494 -48.8265 -54.2826 -1407.8226 -1232.5841 -541.4458 -22.8211 -10.5069 24.4769 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ12 APULGAR 2024-11-01T00:00:00.000 0 Single Point tebuconazoleCONF17 octanol 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1323.4603684 RMSD=3.399e-09 Dipole=-0.6196395,3.9849856,0.9240046 Quadrupole=-4.8849744,16.5668787,-11.6819043,17.9317749,5.2003776,3.5816042 PG=C01 [X(C16H23Cl1N3O1)] 0 4.5299538132 -1.8739846206 -1.7823905546 0 -1.1518951288 0.0712959946 -1.0388372115 0 -0.7196150584 2.0722390317 0.7857251602 0 -0.277644871 2.5123321002 2.0039546298 0 1.1569956197 3.0168863848 0.4254124568 0 -2.0962065143 0.0465060557 0.0426424207 0 -3.5588696824 -0.2051076544 -0.5334967931 0 -1.7137200908 -1.0337411456 1.078391296 0 -2.0585999314 1.4724745453 0.651942046 0 -3.7204975571 -1.6765332581 -0.96930861 0 -4.6453117374 0.1138129622 0.5142373922 0 -3.7988969574 0.6691300502 -1.781724863 0 -0.3322236418 -0.9662467918 1.7581531068 0 0.8722508196 -1.1986014237 0.8686942061 0 0.1423136771 2.3786642283 -0.1698347899 0 0.9363153232 -2.2877492363 -0.0104090462 0 1.978136918 -0.346635875 0.9332709264 0 0.8697189235 3.0823903325 1.7588841618 0 2.0469379623 -2.5024179501 -0.8226647212 0 3.1021273004 -0.5416808962 0.1311140549 0 3.1182272344 -1.6174073279 -0.7476097834 0 -1.8031183343 -2.0062357522 0.5933401505 0 -2.4697341943 -1.0220348582 1.8669300186 0 -2.6334527262 2.1687830219 0.0468424592 0 -2.4731365742 1.467815378 1.6561781283 0 -2.9050072045 -2.0030902952 -1.6223579506 0 -4.6505434318 -1.7837638931 -1.5341593145 0 -3.7762005433 -2.3594834977 -0.1193028918 0 -4.6987854505 1.1803128255 0.7482291356 0 -4.493822599 -0.4345666859 1.4472094033 0 -5.6230720434 -0.1765700677 0.1191896164 0 -4.8250875969 0.5223442828 -2.1301792475 0 -3.6760406125 1.7378518668 -1.5889521113 0 -3.1244574109 0.3961708617 -2.5952029293 0 -0.3363241807 -1.7480765805 2.5270920458 0 -0.2084663231 -0.0272977507 2.2994059854 0 -0.9876388224 -0.8287388369 -1.3438023849 0 0.0422444764 2.1557758736 -1.2169068461 0 0.1092774737 -2.9865691526 -0.0731301077 0 1.9873143136 3.3705892742 -0.0394959542 0 1.5117717463 3.538610633 2.494001359 0 2.0781469938 -3.3466503479 -1.5005628363 0 3.9481873204 0.1320179611 0.1923754966 0 1.9703213983 0.4843881957 1.6288254014