Gaussian 16 GINC-DEPAZ07 APULGAR Optimization difenoconazole_RR CONF17 octanol EM64L-G16RevC.01 23-Dec-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 45 45 105 105 718 (5D, 7F) 6-311+G(d,p) 129 129 C1[X(C19H18Cl2N3O3)] C1[X(C19H18Cl2N3O3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 389.12759999999975 1 1 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2/rA:45nClClOOONNN2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;s7;/rC:.3942,.7996,1.8982;-7.6266,.6267,1.2739;3.278,-.0275,-1.4815;2.6828,1.4243,.1024;-2.8104,-1.5538,-1.2425;4.6019,-.4873,.8993;5.0503,.5806,1.5649;6.7645,-.3618,.6243;2.5482,.0963,-.2983;3.4848,1.2701,-2.0569;3.1974,-.8103,.7531;2.7443,2.1881,-1.0896;1.093,-.3116,-.5041;2.9821,1.3364,-3.478;.0791,-.0365,.4107;.7315,-1.0286,-1.6432;-1.235,-.4266,.1998;-.5697,-1.4224,-1.885;-1.5595,-1.113,-.962;5.6646,-1.0343,.331;6.3571,.6329,1.3937;-3.9037,-1.0065,-.6225;-4.7755,-1.8653,.0254;-4.1703,.3536,-.6951;-5.9307,-1.3644,.6058;-5.3165,.8575,-.103;-6.1898,-.0053,.5422;4.5599,1.4728,-2.0335;3.1446,-1.8501,.436;2.7146,-.729,1.7259;3.2757,3.1162,-.8844;1.7387,2.4322,-1.4511;3.4981,.62,-4.1174;3.1698,2.3312,-3.8854;1.9095,1.1469,-3.5365;1.4869,-1.2828,-2.3728;-1.9852,-.1974,.9447;-.8171,-1.9688,-2.7858;5.5949,-1.9199,-.2806;6.9711,1.4003,1.8374;-4.5611,-2.925,.0719;-3.4962,1.0251,-1.2118;-6.6148,-2.0353,1.1072;-5.5259,1.9169,-.1556;4.4319,1.187,2.0948; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6600251/Gau-1706539.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6600251/" 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 difenoconazole_RR 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 45 35 35 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 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 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 3 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -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 -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 R46 R47 R48 1 2 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 16 16 17 17 18 18 20 21 22 22 23 23 24 24 25 25 26 26 15 27 9 10 9 12 19 22 7 11 20 21 45 20 21 11 13 12 14 28 29 30 31 32 15 16 33 34 35 17 18 36 19 37 19 38 39 40 23 24 25 41 26 42 27 43 27 44 1.7351 1.7318 1.3956 1.4345 1.3936 1.417 1.3555 1.3709 1.3358 1.4486 1.3234 1.319 1.0154 1.3222 1.3219 1.5326 1.5253 1.5254 1.5088 1.0942 1.0883 1.089 1.0889 1.0961 1.3931 1.3937 1.0901 1.0913 1.0908 1.3869 1.3808 1.0806 1.3879 1.0817 1.3883 1.0823 1.0785 1.0784 1.3847 1.3878 1.3866 1.0822 1.3851 1.0827 1.385 1.0814 1.3869 1.0813 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A81 A82 9 9 19 7 7 11 6 6 21 20 3 3 3 4 4 11 3 3 3 12 12 14 6 6 6 9 9 29 4 4 4 10 10 31 9 9 15 10 10 10 33 33 34 1 1 13 13 13 18 15 15 19 16 16 19 5 5 17 6 6 8 7 7 8 5 5 23 22 22 25 22 22 26 23 23 27 24 24 27 2 2 25 3 4 5 6 6 6 7 7 7 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 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 10 12 22 11 20 20 21 45 45 21 4 11 13 11 13 13 12 14 28 14 28 28 9 29 30 29 30 30 10 31 32 31 32 32 15 16 16 33 34 35 34 35 35 13 17 17 18 36 36 19 37 37 19 38 38 17 18 18 8 39 39 8 40 40 23 24 24 25 41 41 26 42 42 27 43 43 27 44 44 25 26 26 109.5868 106.022 120.832 123.6409 105.9569 130.0161 107.4331 122.2135 130.3483 104.8023 106.1299 107.9189 111.1434 109.0003 112.6912 109.7835 102.7093 111.6864 107.4999 114.1456 110.6011 109.8376 110.3627 106.8285 108.8451 110.1618 112.3869 108.071 103.3022 108.7912 110.9524 113.3003 111.727 108.6664 123.5699 119.6947 116.7155 111.4595 109.5346 111.7473 107.3795 108.6548 107.9052 121.7307 115.9767 122.2874 122.2946 119.4394 118.2639 119.2073 119.5201 121.271 119.4675 120.3404 120.1921 123.351 116.6087 120.0014 111.2495 122.0798 126.6696 110.5516 122.6134 126.8349 117.7807 121.3831 120.7576 119.7572 120.1832 120.0576 119.5454 120.8786 119.5755 119.4168 119.8026 120.7794 119.584 119.7332 120.6806 119.5967 119.4702 120.9328 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D119 10 10 10 9 9 9 12 12 12 9 9 9 22 22 19 19 11 11 20 20 7 7 7 20 20 20 7 7 11 11 6 6 45 45 21 21 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 11 11 3 3 3 14 14 14 28 28 28 3 3 3 12 12 12 28 28 28 9 9 16 16 9 9 15 15 1 1 13 13 13 13 36 36 15 15 37 37 16 16 38 38 5 5 24 24 5 5 23 23 22 22 41 41 22 22 42 42 23 23 43 43 24 24 44 44 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 9 9 9 10 10 10 9 9 9 12 12 12 19 19 22 22 7 7 7 7 11 11 11 11 11 11 20 20 20 20 21 21 21 21 20 20 21 21 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 4 11 13 12 14 28 3 11 13 10 31 32 17 18 23 24 21 45 21 45 9 29 30 9 29 30 8 39 8 39 8 40 8 40 6 39 7 40 6 29 30 6 29 30 6 29 30 15 16 15 16 15 16 4 31 32 4 31 32 4 31 32 33 34 35 33 34 35 33 34 35 1 17 1 17 18 36 18 36 19 37 19 37 19 38 19 38 5 18 5 18 5 17 5 17 25 41 25 41 26 42 26 42 27 43 27 43 27 44 27 44 2 26 2 26 2 25 2 25 -19.3916 -136.1165 103.4557 -1.8003 -124.5494 114.8992 34.0875 150.0839 -87.7768 -34.3288 -154.9784 85.5294 20.6133 -161.6603 -126.0366 57.1639 -174.3261 6.4163 -0.8271 179.9153 76.5356 -163.7052 -47.2395 -95.2929 24.4663 140.932 0.6815 -179.6689 173.6118 -6.7385 0.7061 -179.3941 179.8819 -0.2182 -0.2576 -179.8874 -0.283 179.8224 55.2327 -62.4933 176.935 -59.6111 -177.337 62.0913 176.5099 58.784 -61.7877 -166.4156 15.2613 -47.4317 134.2452 74.265 -104.0581 21.7204 139.2508 -97.6049 142.8001 -99.6696 23.4747 -92.7418 24.7885 147.9329 -60.4838 -179.1706 61.3081 -176.4431 64.8701 -54.6512 58.692 -59.9948 -179.5161 -0.5004 -179.6414 177.8688 -1.2722 -179.8461 -0.3849 1.7181 -178.8207 -179.3136 0.2429 -0.1263 179.4302 -0.7532 179.3105 179.7795 -0.1568 178.8074 1.1547 -0.7411 -178.3938 -178.5377 -0.7306 1.3987 179.2058 -176.6317 2.8523 0.1888 179.6728 177.2243 -2.5281 0.5195 -179.2329 -0.723 179.661 179.7923 0.1763 -0.6831 179.8438 179.0725 -0.4006 -179.6333 0.5594 -0.0211 -179.8285 -179.6602 0.1474 -0.1922 179.6154 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 745 A 718 A 1150 745 2734.8456748637 45 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= 718 RedAO= T EigKep= 1.21D-06 NBF= 718 NBsUse= 715 1.00D-06 EigRej= 5.74D-07 NBFU= 715 Berny optimization. local minimum Step number 53 out of a maximum of 259 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00129 0.00214 0.00272 0.00441 0.00745 0.00856 0.01075 0.01212 0.01580 0.01766 0.01924 0.02181 0.02193 0.02238 0.02249 0.02256 0.02268 0.02274 0.02276 0.02284 0.02290 0.02305 0.02328 0.02332 0.02457 0.02569 0.02620 0.02716 0.03017 0.03383 0.03655 0.04072 0.04452 0.04793 0.05287 0.05358 0.05728 0.05778 0.05880 0.06165 0.07233 0.08184 0.09085 0.09632 0.10191 0.10873 0.11103 0.12795 0.13459 0.14644 0.14908 0.15456 0.15772 0.15837 0.15963 0.15982 0.16004 0.16017 0.16035 0.16078 0.16118 0.16127 0.16479 0.18938 0.19863 0.20701 0.21797 0.22259 0.22643 0.23273 0.24227 0.24390 0.24513 0.24693 0.24941 0.25861 0.26040 0.26851 0.27125 0.28459 0.29987 0.31594 0.31810 0.32234 0.32925 0.34127 0.34330 0.34597 0.34715 0.34798 0.34871 0.34953 0.35232 0.35582 0.35685 0.35741 0.35751 0.35778 0.35797 0.36021 0.36059 0.36196 0.36252 0.36495 0.39827 0.40568 0.40804 0.42220 0.42913 0.43807 0.44555 0.44981 0.45227 0.45887 0.46661 0.47607 0.47872 0.48307 0.48550 0.48793 0.49936 0.51656 0.52010 0.52718 0.54716 0.60323 0.60875 0.62428 0.65249 -9.96827465e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 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 A81 A82 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 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2.90777 2.89711 2.88540 2.85860 2.06758 2.05613 2.05628 2.05742 2.06961 2.64468 2.64879 2.06453 2.06775 2.06498 2.63129 2.61805 2.04325 2.63221 2.04282 2.63510 2.04683 2.03836 2.03871 2.62566 2.62687 2.63290 2.04720 2.63201 2.04723 2.62981 2.04575 2.63063 2.04587 1.91248 1.84357 2.08427 2.14799 1.84866 2.28490 1.87280 2.11187 2.29347 1.83029 1.85138 1.88528 1.93762 1.89080 1.96300 1.93220 1.78774 1.92646 1.86643 2.01090 1.92690 1.93514 1.93046 1.86037 1.89419 1.91720 1.94695 1.91251 1.79732 1.88628 1.91947 1.98561 1.94931 1.92069 2.16504 2.08091 2.03720 1.93040 1.91317 1.93292 1.88717 1.90200 1.89728 2.13198 2.01571 2.13550 2.13400 2.06664 2.08251 2.07701 2.09505 2.11112 2.08271 2.11477 2.08569 2.15266 2.03068 2.09981 1.94209 2.12787 2.21321 1.93091 2.13878 2.21350 2.07877 2.08238 2.12087 2.08333 2.09128 2.10857 2.08357 2.09164 2.10797 2.07698 2.10123 2.10498 2.07670 2.10115 2.10533 2.07889 2.07938 2.12492 -0.24046 -2.26463 1.89704 -0.15216 -2.30204 1.87459 0.56195 2.58238 -1.55936 -0.64548 -2.75179 1.43430 0.06836 -3.08111 -1.66053 1.53209 -3.08688 -0.04143 -0.00053 3.04492 1.20747 -2.99223 -0.93369 -1.86380 0.21968 2.27823 0.00504 3.14001 3.08537 -0.06285 -0.00415 3.13805 -3.03581 0.10639 -0.00743 3.14119 0.00703 -3.13520 0.95747 -1.09139 3.06757 -1.04080 -3.08965 1.06930 3.08233 1.03348 -1.09075 -2.95330 0.19757 -0.88190 2.26897 1.23608 -1.89623 0.47958 2.51648 -1.57934 2.57157 -1.67471 0.51265 -1.50306 0.53385 2.72121 -1.05327 -3.13255 1.05727 -3.06715 1.13676 -0.95661 1.01169 -1.06759 3.12223 -0.00941 3.13354 3.12311 -0.01712 -3.13677 -0.00374 0.01343 -3.13672 -3.13226 0.00947 0.00806 -3.13339 -0.00078 3.13609 -3.13375 0.00313 3.13886 0.00544 -0.00288 -3.13629 3.14024 -0.00898 0.00328 3.13725 -3.09125 0.04869 -0.00185 3.13809 3.09214 -0.04901 0.00285 -3.13830 -0.00133 3.13889 -3.14125 -0.00104 -0.00063 -3.13910 3.14051 0.00204 -3.14131 0.00357 0.00166 -3.13664 -3.14089 -0.00258 -0.00242 3.13588 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.001368 0.000213 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.789395e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 2 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 16 16 17 17 18 18 20 21 22 22 23 23 24 24 25 25 26 26 15 27 9 10 9 12 19 22 7 11 20 21 45 20 21 11 13 12 14 28 29 30 31 32 15 16 33 34 35 17 18 36 19 37 19 38 39 40 23 24 25 41 26 42 27 43 27 44 1.7702 1.7658 1.4157 1.4588 1.42 1.4386 1.3724 1.3946 1.3538 1.4623 1.3346 1.3309 1.018 1.3354 1.3338 1.5387 1.5331 1.5269 1.5127 1.0941 1.0881 1.0881 1.0887 1.0952 1.3995 1.4017 1.0925 1.0942 1.0927 1.3924 1.3854 1.0812 1.3929 1.081 1.3944 1.0831 1.0787 1.0788 1.3894 1.3901 1.3933 1.0833 1.3928 1.0834 1.3916 1.0826 1.3921 1.0826 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A81 A82 9 9 19 7 7 11 6 6 21 20 3 3 3 4 4 11 3 3 3 12 12 14 6 6 6 9 9 29 4 4 4 10 10 31 9 9 15 10 10 10 33 33 34 1 1 13 13 13 18 15 15 19 16 16 19 5 5 17 6 6 8 7 7 8 5 5 23 22 22 25 22 22 26 23 23 27 24 24 27 2 2 25 3 4 5 6 6 6 7 7 7 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 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 10 12 22 11 20 20 21 45 45 21 4 11 13 11 13 13 12 14 28 14 28 28 9 29 30 29 30 30 10 31 32 31 32 32 15 16 16 33 34 35 34 35 35 13 17 17 18 36 36 19 37 37 19 38 38 17 18 18 8 39 39 8 40 40 23 24 24 25 41 41 26 42 42 27 43 43 27 44 44 25 26 26 109.576 105.628 119.4203 123.0721 105.919 130.9154 107.3058 121.0029 131.4015 104.8687 106.0777 108.0168 111.0177 108.3364 112.4695 110.7077 102.4284 110.3772 106.9377 115.217 110.4032 110.8774 110.6047 106.5927 108.529 109.8455 111.5568 109.5771 102.9779 108.0758 109.9769 113.767 111.6885 110.0478 124.0466 119.2291 116.7224 110.6044 109.618 110.7464 108.1271 108.9773 108.7049 122.1534 115.4907 122.3559 122.2693 118.4107 119.3182 119.0035 120.0371 120.9594 119.3312 121.1666 119.5016 123.3391 116.3492 120.3101 111.2736 121.9161 126.809 110.631 122.5442 126.8247 119.106 119.3102 121.5172 119.3656 119.8223 120.8121 119.3802 119.8411 120.7787 119.0022 120.392 120.6058 118.985 120.3882 120.6266 119.1104 119.1399 121.7494 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D118 10 10 10 9 9 9 12 12 12 9 9 9 22 22 19 19 11 11 20 20 7 7 7 20 20 20 7 7 11 11 6 6 45 45 21 21 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 11 11 3 3 3 14 14 14 28 28 28 3 3 3 12 12 12 28 28 28 9 9 16 16 9 9 15 15 1 1 13 13 13 13 36 36 15 15 37 37 16 16 38 38 5 5 24 24 5 5 23 23 22 22 41 41 22 22 42 42 23 23 43 43 24 24 44 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 9 9 9 10 10 10 9 9 9 12 12 12 19 19 22 22 7 7 7 7 11 11 11 11 11 11 20 20 20 20 21 21 21 21 20 20 21 21 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 4 11 13 12 14 28 3 11 13 10 31 32 17 18 23 24 21 45 21 45 9 29 30 9 29 30 8 39 8 39 8 40 8 40 6 39 7 40 6 29 30 6 29 30 6 29 30 15 16 15 16 15 16 4 31 32 4 31 32 4 31 32 33 34 35 33 34 35 33 34 35 1 17 1 17 18 36 18 36 19 37 19 37 19 38 19 38 5 18 5 18 5 17 5 17 25 41 25 41 26 42 26 42 27 43 27 43 27 44 27 44 2 26 2 26 2 25 2 -13.7685 -129.7463 108.6999 -8.7296 -131.9086 107.3931 32.1945 147.9559 -89.3475 -36.988 -157.67 82.1755 3.9317 -176.5216 -95.1528 87.7686 -176.8682 -2.3816 -0.0353 174.4514 69.189 -171.4393 -53.4948 -106.7794 12.5923 130.5368 0.2928 179.9099 176.7803 -3.6025 -0.2327 179.7984 -173.9296 6.1015 -0.4265 179.9794 0.4 -179.6327 54.8616 -62.528 175.7631 -59.6319 -177.0215 61.2696 176.6071 59.2176 -62.4914 -169.2193 11.3138 -50.5364 129.9967 70.8159 -108.651 27.4874 144.1927 -90.4799 147.3485 -95.9462 29.3812 -86.1074 30.5979 155.9254 -60.3636 -179.4992 60.5617 -175.7483 65.1161 -54.823 57.9496 -61.186 178.8749 -0.5365 179.5421 178.9427 -0.9788 -179.7245 -0.2144 0.77 -179.7198 -179.4664 0.5391 0.4599 -179.5346 -0.0486 179.6842 -179.5544 0.1784 179.84 0.3105 -0.1655 -179.695 179.9283 -0.5103 0.191 179.7523 -177.1189 2.7884 -0.1072 179.8001 177.1688 -2.8043 0.1631 -179.81 -0.0752 179.8461 -179.9815 -0.0603 -0.0349 -179.8572 179.938 0.1156 -179.982 0.2048 0.0969 -179.7163 -179.9624 -0.1493 -0.1405 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0533047079 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 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2/rA:45nClClOOONNN2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;s7;/rC:.3942,.7996,1.8982;-7.6266,.6267,1.2739;3.2779,-.0275,-1.4815;2.6828,1.4243,.1024;-2.8104,-1.5538,-1.2425;4.6019,-.4873,.8993;5.0503,.5806,1.5649;6.7645,-.3618,.6243;2.5482,.0963,-.2983;3.4848,1.2701,-2.0569;3.1974,-.8103,.7532;2.7443,2.1881,-1.0896;1.093,-.3116,-.5041;2.9821,1.3364,-3.478;.0791,-.0365,.4107;.7315,-1.0286,-1.6432;-1.235,-.4266,.1998;-.5697,-1.4224,-1.885;-1.5595,-1.113,-.962;5.6645,-1.0343,.331;6.3571,.6329,1.3937;-3.9037,-1.0065,-.6225;-4.7755,-1.8653,.0254;-4.1703,.3536,-.6951;-5.9307,-1.3644,.6058;-5.3165,.8575,-.103;-6.1898,-.0053,.5422;4.5599,1.4728,-2.0335;3.1446,-1.8501,.436;2.7146,-.729,1.7259;3.2757,3.1162,-.8844;1.7387,2.4322,-1.4511;3.4981,.62,-4.1174;3.1698,2.3313,-3.8854;1.9095,1.1469,-3.5365;1.487,-1.2828,-2.3728;-1.9852,-.1974,.9447;-.8171,-1.9688,-2.7858;5.5949,-1.9199,-.2806;6.9711,1.4003,1.8374;-4.5611,-2.925,.0719;-3.4962,1.0251,-1.2118;-6.6148,-2.0353,1.1072;-5.5259,1.917,-.1556;4.4319,1.187,2.0948; 0.000000 8.046933 0.000000 4.519054 11.266278 0.000000 2.975357 10.406361 2.229483 0.000000 5.066696 5.855142 6.281249 6.391605 0.000000 4.512032 12.284871 2.762715 2.823549 7.788907 0.000000 4.673116 12.680313 3.576496 2.907872 8.615517 1.335827 0.000000 6.599358 14.439599 4.086801 4.485812 9.827699 2.183583 2.170526 0.000000 3.155741 10.309231 1.395614 1.393621 5.685863 2.447974 3.156933 4.340244 0.000000 5.041433 11.617762 1.434483 2.308603 6.947453 3.616045 4.005428 4.539594 2.312520 0.000000 3.429349 10.931355 2.369161 2.383687 6.374045 1.448617 2.454988 3.597509 1.532640 3.508197 0.000000 4.046957 10.750837 2.312467 1.417043 6.699260 3.816341 3.866229 5.059736 2.245066 1.525427 3.548507 0.000000 2.737505 8.948339 2.410385 2.430791 4.162254 3.783292 4.553809 5.782885 1.525299 3.260964 2.501603 3.052613 0.000000 5.990685 11.645973 2.435955 3.593926 6.848594 5.011053 5.502639 5.832566 3.440423 1.508821 4.749475 2.546849 3.889540 0.000000 1.735145 7.782176 3.716624 3.001404 3.658452 4.571445 5.140608 6.696714 2.572373 4.404064 3.231076 3.782016 1.393079 5.043278 0.000000 3.999649 9.005927 2.740964 3.587701 3.602909 4.662397 5.615483 6.479465 2.524861 3.610581 3.445416 3.834806 1.393660 3.745024 2.372463 0.000000 2.653760 6.566206 4.832475 4.334133 2.415038 5.879057 6.510255 8.011041 3.851578 5.499868 4.483287 4.933010 2.434825 5.866705 1.386930 2.761545 0.000000 4.492026 7.998539 4.112532 4.757317 2.334641 5.947495 6.891881 7.823800 3.813878 4.870150 4.639545 4.965025 2.430048 4.771166 2.758968 1.380792 2.404251 0.000000 3.956745 6.695889 4.984913 5.056519 1.355547 6.466841 7.276240 8.507073 4.333232 5.685389 5.065755 5.425603 2.808527 5.740741 2.393421 2.391620 1.387902 1.388268 0.000000 5.796152 13.427667 3.161408 3.871419 8.635382 1.323404 2.123167 1.322217 3.374270 3.970330 2.513026 4.574922 4.703072 5.227242 5.674448 5.313434 6.927538 6.627746 7.339315 0.000000 5.986457 13.984172 4.264260 3.974170 9.786378 2.140050 1.318965 1.321886 4.202141 4.534599 3.532272 4.651589 5.674901 5.968140 6.389636 6.605368 7.758098 7.934380 8.442189 2.094927 0.000000 5.299765 4.485926 7.298767 7.058044 1.370874 8.656272 9.352930 10.760111 6.553518 7.863247 7.235747 7.390534 5.046144 7.813902 4.227394 4.746262 2.852031 3.589176 2.370998 9.615658 10.584694 0.000000 6.110213 3.987227 8.396761 8.151903 2.359289 9.518314 10.241990 11.652887 7.588776 9.077424 8.075200 8.615186 6.093701 9.094217 5.201902 5.814687 3.825586 4.640474 3.447200 10.477481 11.491164 1.384713 0.000000 5.268644 3.987224 7.499283 6.981904 2.405570 8.955480 9.496200 11.037258 6.735118 7.829116 7.598305 7.164703 5.308540 7.737351 4.408171 5.180363 3.166215 4.187305 3.006288 9.985106 10.736193 1.387800 2.410179 0.000000 6.808665 2.699379 9.536447 9.067710 3.631654 10.573195 11.193118 12.734759 8.651248 10.133304 9.146096 9.526379 7.188393 10.169103 6.157859 7.039590 4.805617 5.911682 4.650668 11.603225 12.473973 2.397044 1.386553 2.782649 0.000000 6.051485 2.699204 8.749158 8.021993 3.659654 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0.4176301 0.0644757 0.0609572 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= 718 718 718 718 718 MxSgAt= 45 MxSgA2= 45. 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= 718 RedAO= T EigKep= 1.00D-06 NBF= 718 NBsUse= 715 1.00D-06 EigRej= 5.86D-07 NBFU= 715 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= 718 718 718 718 718 MxSgAt= 45 MxSgA2= 45. 1 7.64404088e+00 -1.24917490e+00 1.05232694e-02 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 17 17 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001107518 0.007444290 0.014381892 -0.012451694 0.005511108 0.006452597 0.006132419 -0.011696841 -0.007713561 0.003026477 0.008528380 0.013016340 -0.001604779 -0.009014111 -0.008357041 -0.009806543 -0.006774498 -0.001106323 -0.006150397 0.012152164 0.010129640 0.015299235 -0.003129280 -0.003992587 -0.007392569 -0.009999954 0.004591399 0.003888423 0.008575679 -0.006647546 -0.004078184 -0.005882046 0.004132855 -0.000524230 0.010775216 -0.006615026 -0.000287382 -0.000836953 -0.000814895 -0.001302037 0.000184550 -0.004494867 -0.001656761 -0.003368385 -0.005057091 0.002745550 -0.002182243 -0.004705253 -0.003638485 0.000922567 0.003758740 0.000654556 -0.002585280 -0.004003301 0.006857146 0.002768228 0.000426299 0.000950252 -0.012964263 -0.009719523 0.010525616 0.011198080 0.005649842 -0.005979597 0.002698826 0.004369210 -0.000057743 -0.004934532 0.000174693 0.001947722 0.003778832 -0.002889062 -0.002697246 -0.004100401 0.002480224 -0.000172374 0.005265454 -0.000896119 0.006246580 -0.002599297 -0.003172547 0.000392254 -0.000835265 0.001125897 0.000038943 0.000512089 -0.001469307 -0.000268941 0.001684936 -0.000684470 0.000568402 -0.000080575 0.001053890 -0.000808055 -0.001649867 0.000491465 0.001298414 -0.001889021 -0.000013730 0.000686586 0.002384863 -0.000266546 -0.001368717 -0.001015441 0.001328199 0.001797710 0.001152652 0.000332230 -0.000306626 -0.000354498 -0.000927998 -0.001635713 -0.000314305 -0.000090801 -0.000440865 -0.000003273 -0.000228607 0.000114327 0.000267252 0.000169416 0.001421376 -0.000628669 -0.000559986 0.001357121 -0.000828863 -0.000274525 -0.001071197 -0.000182259 0.000663879 -0.000862251 0.001014028 0.000094799 -0.002494242 0.001030927 -0.000122792 0.015299235 0.004999676 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2045.40702814065 -2045.40703283558 -0.000004694929 -2045.40703287044 -0.000000034865 -2045.40703287920 -0.000000008753 -2045.40703288045 -0.000000001259 -2045.40703288080 -0.000000000344 -2045.40703288078 0.000000000016 -2045.40703288088 -0.000000000103 -2045.40703288104 -0.000000000152 -2045.40703288 9 2.038538991567e+03 -1.021006973049e+04 3.413057552296e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414453558 LenY= 1413897788 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) PT588142.300S 2024-12-24T14:56:34.000 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 45 Cl Cl O O O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.453543 0.319580 0.056879 0.046952 0.006953 0.281453 -0.097315 -0.174393 -0.306597 0.285580 -1.007846 -0.268713 0.747119 -0.689143 -0.064819 -0.173325 0.112845 -0.496509 -1.032396 0.085119 0.076200 -0.570543 -0.073243 0.014225 -0.590611 -0.494023 0.824206 0.190503 0.258329 0.268699 0.200467 0.201042 0.174947 0.170737 0.167403 0.170255 0.204242 0.165461 0.221190 0.219423 0.167159 0.179175 0.184719 0.182651 0.402419 1.00000 -101.57119 -101.56496 -19.18598 -19.16698 -19.15831 -14.47718 -14.46701 -14.36797 -10.32488 -10.30397 -10.30178 -10.26633 -10.26389 -10.26084 -10.25403 -10.25100 -10.24482 -10.23713 -10.21228 -10.20121 -10.20116 -10.20102 -10.20082 -10.19812 -10.19802 -10.19268 -10.17114 -9.48611 -9.47952 -7.25064 -7.24401 -7.24107 -7.24046 -7.23442 -7.23407 -1.17409 -1.12626 -1.10471 -1.02781 -0.98067 -0.93893 -0.91554 -0.90663 -0.86298 -0.85053 -0.83876 -0.78502 -0.78117 -0.77817 -0.76543 -0.74352 -0.71877 -0.71104 -0.69690 -0.67582 -0.65134 -0.64476 -0.63480 -0.61869 -0.61030 -0.60057 -0.57156 -0.56980 -0.55758 -0.54147 -0.53418 -0.51831 -0.51709 -0.50842 -0.50471 -0.50215 -0.49259 -0.47252 -0.46923 -0.46605 -0.45602 -0.45255 -0.45049 -0.44725 -0.43549 -0.43334 -0.43022 -0.42195 -0.40835 -0.40480 -0.39960 -0.39885 -0.38534 -0.38059 -0.37334 -0.37050 -0.36677 -0.35879 -0.35463 -0.35262 -0.34348 -0.33679 -0.33242 -0.32866 -0.30429 -0.29794 -0.28435 -0.27402 -0.26071 -0.25493 -0.07861 -0.04822 -0.03604 -0.03479 -0.03194 -0.02018 -0.01306 -0.00518 -0.00287 0.00282 0.00816 0.01042 0.01438 0.02125 0.02266 0.02551 0.02713 0.03156 0.03360 0.03683 0.04242 0.04315 0.04809 0.05069 0.05213 0.05828 0.05879 0.06099 0.06600 0.06782 0.06907 0.07530 0.07680 0.07801 0.08327 0.08495 0.08697 0.09085 0.09656 0.09667 0.09778 0.10166 0.10549 0.10639 0.11222 0.11414 0.11599 0.11828 0.12108 0.12195 0.12448 0.12628 0.12859 0.13081 0.13250 0.13520 0.13767 0.14125 0.14411 0.14521 0.14911 0.15172 0.15748 0.15876 0.16218 0.16430 0.16590 0.17070 0.17107 0.17508 0.17724 0.17974 0.18171 0.18337 0.18633 0.18819 0.19098 0.19306 0.19424 0.19539 0.19905 0.20003 0.20349 0.20399 0.20611 0.20731 0.21044 0.21304 0.21489 0.21696 0.21840 0.22003 0.22491 0.22798 0.23024 0.23245 0.23507 0.23594 0.23909 0.24303 0.24489 0.24683 0.24739 0.25193 0.25300 0.25457 0.25667 0.26230 0.26369 0.26868 0.27043 0.27208 0.27632 0.27798 0.28246 0.28596 0.28839 0.29124 0.29441 0.29589 0.29905 0.29931 0.30222 0.30670 0.31189 0.31365 0.31512 0.31813 0.32312 0.32414 0.33005 0.33075 0.33814 0.34191 0.34413 0.34729 0.35091 0.35475 0.36114 0.36678 0.37248 0.38098 0.38174 0.39082 0.39207 0.40070 0.40261 0.40490 0.41139 0.41790 0.41985 0.43342 0.43587 0.44187 0.44429 0.44894 0.45188 0.45367 0.45974 0.46364 0.46818 0.47774 0.47997 0.48623 0.49193 0.50099 0.50698 0.50959 0.51695 0.53012 0.53188 0.53681 0.54895 0.54983 0.55499 0.55974 0.56570 0.57462 0.57653 0.57818 0.58622 0.58834 0.58955 0.59401 0.60026 0.60307 0.61127 0.61386 0.61514 0.61831 0.62037 0.63070 0.63257 0.63919 0.64479 0.64870 0.65421 0.65983 0.66110 0.67013 0.67634 0.67710 0.68402 0.68645 0.68978 0.69091 0.69664 0.70015 0.70337 0.70710 0.71007 0.71392 0.71904 0.72538 0.73000 0.73154 0.73790 0.73958 0.74727 0.75269 0.75754 0.75921 0.76142 0.76855 0.77200 0.78041 0.78270 0.79188 0.80198 0.82300 0.83079 0.83506 0.83603 0.84062 0.84328 0.84876 0.85181 0.85496 0.85963 0.86058 0.86392 0.86728 0.87478 0.87807 0.87894 0.88572 0.89047 0.89681 0.90176 0.90349 0.91807 0.92725 0.93254 0.93324 0.93785 0.94460 0.94738 0.95442 0.95793 0.97324 0.97898 0.98516 0.99327 0.99455 0.99706 0.99958 1.00653 1.01023 1.01749 1.03366 1.04012 1.05147 1.05573 1.05984 1.06494 1.07581 1.07875 1.09196 1.09519 1.10984 1.11382 1.11866 1.13001 1.13387 1.14962 1.15749 1.16745 1.18432 1.19610 1.20232 1.20608 1.21368 1.23254 1.25363 1.25796 1.26149 1.26488 1.27446 1.28122 1.28566 1.29397 1.30092 1.30700 1.31120 1.31934 1.32479 1.33679 1.34385 1.36220 1.36603 1.39041 1.39300 1.41842 1.42625 1.44979 1.45597 1.46303 1.46970 1.47566 1.48632 1.49584 1.50593 1.51255 1.51775 1.52709 1.53166 1.53707 1.54491 1.55127 1.55360 1.56516 1.57413 1.57478 1.58441 1.59023 1.60075 1.60585 1.60734 1.61049 1.61463 1.62732 1.63029 1.63914 1.64457 1.65575 1.66221 1.66737 1.67736 1.68950 1.69719 1.69746 1.70177 1.71497 1.71951 1.72290 1.72822 1.73446 1.74031 1.74944 1.75293 1.76034 1.76288 1.77375 1.79049 1.79077 1.79735 1.81228 1.83304 1.84124 1.84733 1.85847 1.87006 1.88180 1.88569 1.89161 1.89768 1.90117 1.91311 1.92096 1.92608 1.93229 1.93521 1.94575 1.94900 1.96467 1.96967 1.97549 1.98432 1.99195 1.99558 2.00874 2.01176 2.02713 2.03841 2.04231 2.05218 2.05865 2.06651 2.06948 2.08064 2.08220 2.09826 2.10427 2.11788 2.12366 2.16316 2.17656 2.18324 2.18753 2.19562 2.21196 2.22156 2.22564 2.24417 2.26118 2.26773 2.27974 2.28357 2.29662 2.30321 2.31447 2.31913 2.32978 2.34033 2.36091 2.37369 2.39150 2.39465 2.39752 2.40281 2.41788 2.42783 2.43511 2.46403 2.46809 2.48456 2.49763 2.50100 2.52160 2.52788 2.53498 2.54645 2.55062 2.57133 2.58105 2.58988 2.60381 2.60552 2.61751 2.62248 2.63728 2.64456 2.64783 2.65812 2.66964 2.67472 2.67818 2.68142 2.69095 2.70808 2.71474 2.71996 2.72095 2.73104 2.74108 2.74700 2.75739 2.76550 2.77301 2.77646 2.77818 2.78957 2.79618 2.80540 2.81414 2.82049 2.83012 2.83794 2.85235 2.85737 2.86094 2.87190 2.87923 2.88094 2.88865 2.89170 2.90611 2.92246 2.92915 2.93538 2.93769 2.95015 2.96636 2.99541 3.00494 3.02599 3.04315 3.05381 3.06834 3.08803 3.09892 3.10646 3.10920 3.11110 3.12545 3.13527 3.14410 3.17559 3.18529 3.20450 3.21569 3.22296 3.24900 3.28869 3.30279 3.31060 3.34404 3.35186 3.38302 3.39162 3.42364 3.43522 3.46309 3.48753 3.49130 3.52031 3.55191 3.58142 3.61503 3.62793 3.66097 3.66627 3.73014 3.74466 3.77440 3.78076 3.78914 3.79859 3.81231 3.81551 3.82953 3.86789 3.88249 3.92005 3.96858 3.97071 4.05339 4.08038 4.10052 4.11338 4.12331 4.13379 4.14998 4.16788 4.18915 4.23997 4.25484 4.33250 4.33730 4.44412 4.73640 4.82118 4.82584 4.84192 5.11608 5.13533 5.19170 5.25814 5.41317 5.42606 5.42946 5.49887 5.54326 5.75457 5.88191 9.77068 9.81869 23.53898 23.55158 23.73692 23.81843 23.84594 23.86672 23.89040 23.89523 23.89564 23.91248 23.94953 23.95212 23.97480 24.02796 24.03487 24.07573 24.08039 24.16339 24.16716 25.82657 25.92869 26.11563 26.35487 26.59402 26.75915 35.43362 35.48940 35.63108 49.95614 49.97111 49.99680 215.76212 215.82212 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 45 Cl Cl O O O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.430736 0.325422 0.045708 0.026730 -0.015378 0.202059 -0.058009 -0.185102 -0.078129 0.280879 -1.001911 -0.264935 0.636793 -0.704557 -0.177969 -0.061750 0.229094 -0.500577 -1.170486 0.109777 0.061707 -0.376346 -0.143302 -0.048753 -0.545911 -0.574146 0.793822 0.198239 0.254566 0.266059 0.206294 0.205719 0.177489 0.171724 0.168960 0.175444 0.208832 0.166361 0.221317 0.224094 0.172350 0.172602 0.187897 0.187999 0.398587 1.00000 7.55553517e+00 -1.04263914e+00 2.57953334e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 19.2043 -2.6501 0.6557 19.3973 -94.1614 -151.3063 -148.1866 -23.8089 13.6058 5.8662 37.0567 -20.0882 -16.9685 -23.8089 13.6058 5.8662 527.2243 -17.0622 0.4583 110.1470 -101.5962 83.4502 56.2468 -4.4092 20.5359 -37.9730 -18459.5496 -2173.4365 -1053.5435 -762.9829 776.8319 -86.5198 -44.7410 -11.6652 27.4098 -3138.4316 -2851.0101 -534.7515 -5.2121 105.5062 -7.2803 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -2045.4070329 2.842E-9 6.393E-6 28.3728367,-11.2494807,-17.1233559,12.0120755,15.2333169,-4.0715803 C01 [X(C19H18Cl2N3O3)] 7.5793263 0.6903925 0.562956 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Gaussian 16 GINC-DEPAZ07 APULGAR Optimization difenoconazole_RR CONF17 octanol EM64L-G16RevC.01 129 C1[X(C19H18Cl2N3O3)] 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 0 389.12759999999975 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Optimization difenoconazole_RR 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 45 35 35 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 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 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 3 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 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 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 (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 R46 R47 R48 1 2 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 16 16 17 17 18 18 20 21 22 22 23 23 24 24 25 25 26 26 15 27 9 10 9 12 19 22 7 11 20 21 45 20 21 11 13 12 14 28 29 30 31 32 15 16 33 34 35 17 18 36 19 37 19 38 39 40 23 24 25 41 26 42 27 43 27 44 1.7702 1.7658 1.4157 1.4588 1.42 1.4386 1.3724 1.3946 1.3538 1.4623 1.3346 1.3309 1.018 1.3354 1.3338 1.5387 1.5331 1.5269 1.5127 1.0941 1.0881 1.0881 1.0887 1.0952 1.3995 1.4017 1.0925 1.0942 1.0927 1.3924 1.3854 1.0812 1.3929 1.081 1.3944 1.0831 1.0787 1.0788 1.3894 1.3901 1.3933 1.0833 1.3928 1.0834 1.3916 1.0826 1.3921 1.0826 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A81 A82 9 9 19 7 7 11 6 6 21 20 3 3 3 4 4 11 3 3 3 12 12 14 6 6 6 9 9 29 4 4 4 10 10 31 9 9 15 10 10 10 33 33 34 1 1 13 13 13 18 15 15 19 16 16 19 5 5 17 6 6 8 7 7 8 5 5 23 22 22 25 22 22 26 23 23 27 24 24 27 2 2 25 3 4 5 6 6 6 7 7 7 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 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 10 12 22 11 20 20 21 45 45 21 4 11 13 11 13 13 12 14 28 14 28 28 9 29 30 29 30 30 10 31 32 31 32 32 15 16 16 33 34 35 34 35 35 13 17 17 18 36 36 19 37 37 19 38 38 17 18 18 8 39 39 8 40 40 23 24 24 25 41 41 26 42 42 27 43 43 27 44 44 25 26 26 109.576 105.628 119.4203 123.0721 105.919 130.9154 107.3058 121.0029 131.4015 104.8687 106.0777 108.0168 111.0177 108.3364 112.4695 110.7077 102.4284 110.3772 106.9377 115.217 110.4032 110.8774 110.6047 106.5927 108.529 109.8455 111.5568 109.5771 102.9779 108.0758 109.9769 113.767 111.6885 110.0478 124.0466 119.2291 116.7224 110.6044 109.618 110.7464 108.1271 108.9773 108.7049 122.1534 115.4907 122.3559 122.2693 118.4107 119.3182 119.0035 120.0371 120.9594 119.3312 121.1666 119.5016 123.3391 116.3492 120.3101 111.2736 121.9161 126.809 110.631 122.5442 126.8247 119.106 119.3102 121.5172 119.3656 119.8223 120.8121 119.3802 119.8411 120.7787 119.0022 120.392 120.6058 118.985 120.3882 120.6266 119.1104 119.1399 121.7494 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D119 10 10 10 9 9 9 12 12 12 9 9 9 22 22 19 19 11 11 20 20 7 7 7 20 20 20 7 7 11 11 6 6 45 45 21 21 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 11 11 3 3 3 14 14 14 28 28 28 3 3 3 12 12 12 28 28 28 9 9 16 16 9 9 15 15 1 1 13 13 13 13 36 36 15 15 37 37 16 16 38 38 5 5 24 24 5 5 23 23 22 22 41 41 22 22 42 42 23 23 43 43 24 24 44 44 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 9 9 9 10 10 10 9 9 9 12 12 12 19 19 22 22 7 7 7 7 11 11 11 11 11 11 20 20 20 20 21 21 21 21 20 20 21 21 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 4 11 13 12 14 28 3 11 13 10 31 32 17 18 23 24 21 45 21 45 9 29 30 9 29 30 8 39 8 39 8 40 8 40 6 39 7 40 6 29 30 6 29 30 6 29 30 15 16 15 16 15 16 4 31 32 4 31 32 4 31 32 33 34 35 33 34 35 33 34 35 1 17 1 17 18 36 18 36 19 37 19 37 19 38 19 38 5 18 5 18 5 17 5 17 25 41 25 41 26 42 26 42 27 43 27 43 27 44 27 44 2 26 2 26 2 25 2 25 -13.7685 -129.7463 108.6999 -8.7296 -131.9086 107.3931 32.1945 147.9559 -89.3475 -36.988 -157.67 82.1755 3.9317 -176.5216 -95.1528 87.7686 -176.8682 -2.3816 -0.0353 174.4514 69.189 -171.4393 -53.4948 -106.7794 12.5923 130.5368 0.2928 179.9099 176.7803 -3.6025 -0.2327 179.7984 -173.9296 6.1015 -0.4265 179.9794 0.4 -179.6327 54.8616 -62.528 175.7631 -59.6319 -177.0215 61.2696 176.6071 59.2176 -62.4914 -169.2193 11.3138 -50.5364 129.9967 70.8159 -108.651 27.4874 144.1927 -90.4799 147.3485 -95.9462 29.3812 -86.1074 30.5979 155.9254 -60.3636 -179.4992 60.5617 -175.7483 65.1161 -54.823 57.9496 -61.186 178.8749 -0.5365 179.5421 178.9427 -0.9788 -179.7245 -0.2144 0.77 -179.7198 -179.4664 0.5391 0.4599 -179.5346 -0.0486 179.6842 -179.5544 0.1784 179.84 0.3105 -0.1655 -179.695 179.9283 -0.5103 0.191 179.7523 -177.1189 2.7884 -0.1072 179.8001 177.1688 -2.8043 0.1631 -179.81 -0.0752 179.8461 -179.9815 -0.0603 -0.0349 -179.8572 179.938 0.1156 -179.982 0.2048 0.0969 -179.7163 -179.9624 -0.1493 -0.1405 179.6726 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00165 0.00257 0.00279 0.00321 0.00558 0.00778 0.00818 0.00916 0.01002 0.01417 0.01625 0.01704 0.01751 0.01803 0.01850 0.02053 0.02149 0.02236 0.02343 0.02371 0.02568 0.02640 0.02687 0.02721 0.02846 0.02921 0.02981 0.03009 0.03464 0.03552 0.04022 0.04234 0.04245 0.04447 0.04564 0.04711 0.04928 0.05214 0.05457 0.05879 0.06388 0.07006 0.08076 0.08865 0.09159 0.10283 0.10333 0.10714 0.10775 0.10972 0.11109 0.11122 0.11639 0.11689 0.11777 0.11896 0.12120 0.12391 0.12462 0.12650 0.14727 0.14824 0.15441 0.15453 0.16028 0.17420 0.17587 0.17970 0.18157 0.19332 0.19673 0.19881 0.20602 0.20917 0.21435 0.22264 0.22615 0.23315 0.24274 0.25090 0.25296 0.25453 0.25584 0.26370 0.28067 0.29110 0.29717 0.29758 0.29938 0.30742 0.31212 0.33012 0.33344 0.33536 0.33596 0.33893 0.34355 0.34823 0.34991 0.35381 0.35902 0.35933 0.36033 0.36169 0.36229 0.36283 0.36546 0.36630 0.37315 0.37455 0.38534 0.38972 0.41048 0.41280 0.41595 0.42989 0.43469 0.44596 0.45017 0.45657 0.46685 0.46736 0.47469 0.49074 0.50084 0.51076 0.52587 0.54555 0.58796 Angle between quadratic step and forces= 74.57 degrees. 1 2 0.00026329 0.00000004 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 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 A81 A82 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 D119 3.34518 3.33694 2.67531 2.75681 2.68334 2.71859 2.59350 2.63542 2.55826 2.76328 2.52205 2.51510 1.92371 2.52360 2.52052 2.90781 2.89715 2.88536 2.85859 2.06758 2.05614 2.05628 2.05741 2.06962 2.64469 2.64878 2.06452 2.06774 2.06498 2.63129 2.61806 2.04326 2.63220 2.04282 2.63511 2.04683 2.03836 2.03872 2.62566 2.62687 2.63289 2.04720 2.63203 2.04724 2.62982 2.04575 2.63061 2.04587 1.91246 1.84356 2.08428 2.14801 1.84864 2.28491 1.87284 2.11190 2.29339 1.83030 1.85140 1.88525 1.93763 1.89083 1.96296 1.93221 1.78771 1.92645 1.86641 2.01092 1.92690 1.93518 1.93042 1.86039 1.89419 1.91717 1.94703 1.91248 1.79730 1.88628 1.91946 1.98561 1.94933 1.92070 2.16502 2.08094 2.03719 1.93041 1.91320 1.93289 1.88717 1.90201 1.89726 2.13198 2.01569 2.13551 2.13400 2.06666 2.08250 2.07700 2.09504 2.11114 2.08272 2.11476 2.08570 2.15267 2.03068 2.09981 1.94209 2.12784 2.21323 1.93088 2.13880 2.21351 2.07879 2.08236 2.12088 2.08332 2.09129 2.10857 2.08358 2.09162 2.10799 2.07698 2.10124 2.10497 2.07668 2.10117 2.10533 2.07887 2.07938 2.12493 -0.24031 -2.26450 1.89717 -0.15236 -2.30224 1.87436 0.56190 2.58232 -1.55941 -0.64556 -2.75186 1.43423 0.06862 -3.08088 -1.66073 1.53185 -3.08693 -0.04157 -0.00062 3.04475 1.20758 -2.99218 -0.93366 -1.86365 0.21978 2.27830 0.00511 3.14002 3.08540 -0.06288 -0.00406 3.13807 -3.03564 0.10649 -0.00744 3.14123 0.00698 -3.13518 0.95752 -1.09132 3.06764 -1.04077 -3.08961 1.06936 3.08238 1.03354 -1.09068 -2.95343 0.19746 -0.88203 2.26887 1.23597 -1.89632 0.47975 2.51664 -1.57917 2.57172 -1.67458 0.51280 -1.50286 0.53403 2.72141 -1.05354 -3.13285 1.05700 -3.06739 1.13649 -0.95684 1.01141 -1.06790 3.12196 -0.00936 3.13360 3.12314 -0.01708 -3.13678 -0.00374 0.01344 -3.13670 -3.13228 0.00941 0.00803 -3.13347 -0.00085 3.13608 -3.13382 0.00311 3.13880 0.00542 -0.00289 -3.13627 3.14034 -0.00891 0.00333 3.13727 -3.09131 0.04867 -0.00187 3.13810 3.09218 -0.04894 0.00285 -3.13828 -0.00131 3.13891 -3.14127 -0.00105 -0.00061 -3.13910 3.14051 0.00202 -3.14128 0.00357 0.00169 -3.13664 -3.14094 -0.00261 -0.00245 3.13588 -0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 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 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 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0.00001 0.00039 -0.00024 -0.00019 -0.00017 -0.00020 -0.00016 -0.00013 -0.00000 0.00003 -0.00003 0.00000 -0.00001 0.00001 -0.00043 -0.00041 0.00000 -0.00004 0.00000 -0.00002 -0.00006 -0.00006 -0.00007 -0.00004 -0.00004 -0.00005 -0.00005 -0.00005 -0.00005 0.00016 0.00011 0.00013 0.00009 0.00013 0.00008 -0.00018 -0.00016 -0.00018 -0.00014 -0.00012 -0.00014 -0.00019 -0.00017 -0.00019 0.00034 0.00037 0.00033 0.00028 0.00032 0.00027 0.00032 0.00036 0.00031 -0.00009 -0.00011 -0.00005 -0.00006 0.00004 0.00003 -0.00000 -0.00001 0.00004 0.00005 0.00005 0.00006 0.00008 0.00004 0.00008 0.00004 0.00006 0.00003 0.00005 0.00002 -0.00012 -0.00009 -0.00008 -0.00005 0.00005 0.00003 0.00001 -0.00000 -0.00004 -0.00008 -0.00000 -0.00004 -0.00000 -0.00001 0.00001 0.00000 -0.00002 -0.00003 0.00002 0.00001 -0.00004 -0.00002 -0.00003 -0.00001 0.00005 0.00003 0.00007 0.00004 3.34515 3.33695 2.67528 2.75674 2.68339 2.71855 2.59350 2.63540 2.55827 2.76330 2.52203 2.51510 1.92371 2.52361 2.52053 2.90775 2.89713 2.88541 2.85859 2.06758 2.05613 2.05628 2.05742 2.06962 2.64469 2.64879 2.06453 2.06775 2.06498 2.63127 2.61806 2.04325 2.63222 2.04282 2.63509 2.04683 2.03836 2.03871 2.62566 2.62687 2.63289 2.04720 2.63202 2.04723 2.62981 2.04575 2.63062 2.04587 1.91248 1.84356 2.08427 2.14802 1.84866 2.28488 1.87281 2.11186 2.29350 1.83028 1.85137 1.88528 1.93763 1.89082 1.96298 1.93220 1.78774 1.92646 1.86641 2.01094 1.92689 1.93514 1.93047 1.86035 1.89420 1.91720 1.94694 1.91252 1.79731 1.88629 1.91947 1.98561 1.94931 1.92069 2.16504 2.08091 2.03720 1.93038 1.91318 1.93293 1.88716 1.90200 1.89728 2.13197 2.01572 2.13549 2.13401 2.06664 2.08250 2.07701 2.09506 2.11111 2.08271 2.11477 2.08570 2.15266 2.03068 2.09981 1.94210 2.12787 2.21320 1.93090 2.13879 2.21349 2.07877 2.08238 2.12087 2.08333 2.09128 2.10857 2.08357 2.09165 2.10796 2.07698 2.10123 2.10498 2.07669 2.10115 2.10534 2.07888 2.07938 2.12492 -0.24053 -2.26472 1.89695 -0.15210 -2.30203 1.87462 0.56201 2.58244 -1.55930 -0.64550 -2.75182 1.43428 0.06831 -3.08116 -1.66041 1.53221 -3.08690 -0.04115 -0.00061 3.04514 1.20734 -2.99237 -0.93383 -1.86385 0.21962 2.27816 0.00511 3.14005 3.08536 -0.06287 -0.00407 3.13809 -3.03607 0.10608 -0.00744 3.14120 0.00699 -3.13520 0.95745 -1.09138 3.06757 -1.04081 -3.08965 1.06931 3.08233 1.03350 -1.09073 -2.95328 0.19757 -0.88190 2.26896 1.23610 -1.89624 0.47957 2.51647 -1.57936 2.57158 -1.67470 0.51265 -1.50304 0.53386 2.72122 -1.05321 -3.13248 1.05733 -3.06710 1.13681 -0.95657 1.01173 -1.06754 3.12226 -0.00946 3.13349 3.12309 -0.01715 -3.13675 -0.00371 0.01344 -3.13671 -3.13224 0.00946 0.00808 -3.13341 -0.00077 3.13612 -3.13373 0.00315 3.13886 0.00545 -0.00284 -3.13625 3.14022 -0.00900 0.00326 3.13722 -3.09126 0.04870 -0.00186 3.13810 3.09214 -0.04902 0.00285 -3.13831 -0.00132 3.13889 -3.14126 -0.00105 -0.00063 -3.13913 3.14053 0.00202 -3.14132 0.00356 0.00166 -3.13665 -3.14088 -0.00258 -0.00239 3.13592 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.001553 0.000263 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.244645e-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 R46 R47 R48 1 2 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 16 16 17 17 18 18 20 21 22 22 23 23 24 24 25 25 26 26 15 27 9 10 9 12 19 22 7 11 20 21 45 20 21 11 13 12 14 28 29 30 31 32 15 16 33 34 35 17 18 36 19 37 19 38 39 40 23 24 25 41 26 42 27 43 27 44 1.7702 1.7658 1.4157 1.4588 1.42 1.4386 1.3724 1.3946 1.3538 1.4623 1.3346 1.3309 1.018 1.3354 1.3338 1.5387 1.5331 1.5269 1.5127 1.0941 1.0881 1.0881 1.0887 1.0952 1.3995 1.4017 1.0925 1.0942 1.0927 1.3924 1.3854 1.0812 1.3929 1.081 1.3944 1.0831 1.0787 1.0788 1.3894 1.3901 1.3933 1.0833 1.3928 1.0834 1.3916 1.0826 1.3921 1.0826 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A81 A82 9 9 19 7 7 11 6 6 21 20 3 3 3 4 4 11 3 3 3 12 12 14 6 6 6 9 9 29 4 4 4 10 10 31 9 9 15 10 10 10 33 33 34 1 1 13 13 13 18 15 15 19 16 16 19 5 5 17 6 6 8 7 7 8 5 5 23 22 22 25 22 22 26 23 23 27 24 24 27 2 2 25 3 4 5 6 6 6 7 7 7 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 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 10 12 22 11 20 20 21 45 45 21 4 11 13 11 13 13 12 14 28 14 28 28 9 29 30 29 30 30 10 31 32 31 32 32 15 16 16 33 34 35 34 35 35 13 17 17 18 36 36 19 37 37 19 38 38 17 18 18 8 39 39 8 40 40 23 24 24 25 41 41 26 42 42 27 43 43 27 44 44 25 26 26 109.576 105.628 119.4203 123.0721 105.919 130.9154 107.3058 121.0029 131.4015 104.8687 106.0777 108.0168 111.0177 108.3364 112.4695 110.7077 102.4284 110.3772 106.9377 115.217 110.4032 110.8774 110.6047 106.5927 108.529 109.8455 111.5568 109.5771 102.9779 108.0758 109.9769 113.767 111.6885 110.0478 124.0466 119.2291 116.7224 110.6044 109.618 110.7464 108.1271 108.9773 108.7049 122.1534 115.4907 122.3559 122.2693 118.4107 119.3182 119.0035 120.0371 120.9594 119.3312 121.1666 119.5016 123.3391 116.3492 120.3101 111.2736 121.9161 126.809 110.631 122.5442 126.8247 119.106 119.3102 121.5172 119.3656 119.8223 120.8121 119.3802 119.8411 120.7787 119.0022 120.392 120.6058 118.985 120.3882 120.6266 119.1104 119.1399 121.7494 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D118 10 10 10 9 9 9 12 12 12 9 9 9 22 22 19 19 11 11 20 20 7 7 7 20 20 20 7 7 11 11 6 6 45 45 21 21 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 11 11 3 3 3 14 14 14 28 28 28 3 3 3 12 12 12 28 28 28 9 9 16 16 9 9 15 15 1 1 13 13 13 13 36 36 15 15 37 37 16 16 38 38 5 5 24 24 5 5 23 23 22 22 41 41 22 22 42 42 23 23 43 43 24 24 44 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 9 9 9 10 10 10 9 9 9 12 12 12 19 19 22 22 7 7 7 7 11 11 11 11 11 11 20 20 20 20 21 21 21 21 20 20 21 21 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 4 11 13 12 14 28 3 11 13 10 31 32 17 18 23 24 21 45 21 45 9 29 30 9 29 30 8 39 8 39 8 40 8 40 6 39 7 40 6 29 30 6 29 30 6 29 30 15 16 15 16 15 16 4 31 32 4 31 32 4 31 32 33 34 35 33 34 35 33 34 35 1 17 1 17 18 36 18 36 19 37 19 37 19 38 19 38 5 18 5 18 5 17 5 17 25 41 25 41 26 42 26 42 27 43 27 43 27 44 27 44 2 26 2 26 2 25 2 -13.7685 -129.7463 108.6999 -8.7296 -131.9086 107.3931 32.1945 147.9559 -89.3475 -36.988 -157.67 82.1755 3.9317 -176.5216 -95.1528 87.7686 -176.8682 -2.3816 -0.0353 174.4514 69.189 -171.4393 -53.4948 -106.7794 12.5923 130.5368 0.2928 179.9099 176.7803 -3.6025 -0.2327 179.7984 -173.9296 6.1015 -0.4265 179.9794 0.4 -179.6327 54.8616 -62.528 175.7631 -59.6319 -177.0215 61.2696 176.6071 59.2176 -62.4914 -169.2193 11.3138 -50.5364 129.9967 70.8159 -108.651 27.4874 144.1927 -90.4799 147.3485 -95.9462 29.3812 -86.1074 30.5979 155.9254 -60.3636 -179.4992 60.5617 -175.7483 65.1161 -54.823 57.9496 -61.186 178.8749 -0.5365 179.5421 178.9427 -0.9788 -179.7245 -0.2144 0.77 -179.7198 -179.4664 0.5391 0.4599 -179.5346 -0.0486 179.6842 -179.5544 0.1784 179.84 0.3105 -0.1655 -179.695 179.9283 -0.5103 0.191 179.7523 -177.1189 2.7884 -0.1072 179.8001 177.1688 -2.8043 0.1631 -179.81 -0.0752 179.8461 -179.9815 -0.0603 -0.0349 -179.8572 179.938 0.1156 -179.982 0.2048 0.0969 -179.7163 -179.9624 -0.1493 -0.1405 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 745 A 718 A 718 1150 745 105 105 2713.1238360753 45 45 45 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 -0.0530690648 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 7.875656 0.000000 4.598493 11.349498 0.000000 3.072455 10.488997 2.265827 0.000000 5.113637 5.908786 6.309977 6.428532 0.000000 4.534828 12.124792 2.787638 2.841669 7.870034 0.000000 4.716590 12.556333 3.513395 2.828502 8.663850 1.353771 0.000000 6.654504 14.325204 4.231902 4.595367 9.962501 2.204056 2.191209 0.000000 3.208082 10.299664 1.415712 1.419961 5.718489 2.467717 3.117988 4.445070 0.000000 5.181761 11.942354 1.458841 2.321108 7.068559 3.558968 3.798276 4.597519 2.348711 0.000000 3.425793 10.744669 2.391553 2.399746 6.447859 1.462266 2.476167 3.636802 1.538745 3.502717 0.000000 4.210598 11.053133 2.327731 1.438618 6.748775 3.819667 3.736365 5.177538 2.277394 1.526869 3.568581 0.000000 2.780123 8.940661 2.431364 2.455753 4.187610 3.819042 4.544891 5.889162 1.533104 3.350016 2.527146 3.100066 0.000000 6.236879 12.264741 2.439935 3.645679 7.105227 4.954121 5.289016 5.840397 3.516819 1.512699 4.779908 2.566645 4.068509 0.000000 1.770191 7.712207 3.752217 3.050913 3.681793 4.600942 5.157520 6.778228 2.590660 4.519315 3.240880 3.878233 1.399508 5.272539 0.000000 4.049381 9.060929 2.738566 3.591683 3.624431 4.725330 5.611994 6.619575 2.532534 3.677415 3.510084 3.826087 1.401672 3.900488 2.384845 0.000000 2.682156 6.500375 4.865526 4.377242 2.434128 5.924348 6.541876 8.103446 3.873451 5.623371 4.513794 5.017361 2.446066 6.123934 1.392416 2.776093 0.000000 4.539574 8.078696 4.116575 4.769625 2.350919 6.015047 6.903589 7.961551 3.827353 4.957079 4.705750 4.972204 2.440825 4.970285 2.771821 1.385417 2.417672 0.000000 3.992103 6.725262 5.002125 5.082365 1.372422 6.523174 7.299289 8.620481 4.349224 5.796367 5.113969 5.471785 2.817012 5.985912 2.399954 2.399279 1.392901 1.394441 0.000000 5.832139 13.280313 3.341637 3.998337 8.775014 1.334612 2.145925 1.335430 3.494639 4.084206 2.544747 4.723275 4.818944 5.314136 5.749653 5.477099 7.015146 6.782397 7.457502 0.000000 6.046215 13.883262 4.280716 3.980892 9.868365 2.162415 1.330935 1.333802 4.227774 4.409809 3.565953 4.616138 5.715226 5.797939 6.439630 6.654281 7.819044 7.991827 8.501640 2.115780 0.000000 5.277065 4.515190 7.356481 7.121486 1.394604 8.666625 9.356632 10.827331 6.579111 8.067716 7.225582 7.539420 5.063784 8.211597 4.215114 4.786451 2.824639 3.637348 2.389312 9.671263 10.621125 0.000000 5.673102 4.023400 8.112249 7.860730 2.400122 9.085181 9.825787 11.255056 7.239734 8.973760 7.626626 8.468592 5.766703 9.247519 4.824989 5.587222 3.490618 4.501630 3.270538 10.064250 11.090874 1.389441 0.000000 5.616888 4.023415 7.914757 7.432035 2.403182 9.331216 9.869491 11.490006 7.127257 8.409408 7.939349 7.705298 5.666291 8.488185 4.748549 5.490562 3.438847 4.425042 3.216186 10.414320 11.154680 1.390079 2.425324 0.000000 6.347198 2.728710 9.295973 8.812182 3.671883 10.113296 10.758222 12.303541 8.327574 10.100463 8.673476 9.457604 6.896600 10.425732 5.805664 6.858173 4.507061 5.819991 4.521297 11.153386 12.051214 2.402157 1.393267 2.799495 0.000000 6.295797 2.729459 9.122826 8.429957 3.673712 10.334461 10.797187 12.518378 8.228785 9.600335 8.949450 8.777902 6.811785 9.755943 5.741203 6.778780 4.466175 5.760309 4.481507 11.470123 12.109045 2.402491 2.799885 1.392810 2.431721 0.000000 6.618221 1.765833 9.733517 9.053542 4.143091 10.678621 11.197354 12.881940 8.755870 10.365260 9.265980 9.579259 7.337888 10.635168 6.189362 7.354958 4.898300 6.329253 4.991750 11.794643 12.514897 2.749357 2.399585 2.399338 1.391641 1.392058 0.000000 5.813967 12.903642 2.062844 2.792978 8.100382 3.353866 3.396354 3.877928 2.963211 1.094118 3.746167 2.166386 4.220862 2.159858 5.367213 4.637503 6.559454 5.962828 6.804081 3.640788 3.706922 9.088673 9.942724 9.452006 11.059590 10.618505 11.350407 0.000000 4.065651 10.840169 2.663156 3.341353 6.282423 2.056890 3.320026 3.941172 2.165267 4.013486 1.088062 4.355780 2.757778 5.090797 3.560978 3.380066 4.638143 4.490585 5.020713 2.656836 4.204767 7.151940 7.460423 8.022385 8.583644 9.076712 9.311314 4.289201 0.000000 2.738450 10.171901 3.346881 2.686825 6.415208 2.081716 2.728563 4.213886 2.186818 4.332646 1.088135 4.060793 2.809576 5.645600 3.028167 3.990667 4.278489 5.008298 5.122751 3.260081 3.933471 7.001887 7.281438 7.692280 8.207760 8.574271 8.793104 4.604484 1.778018 0.000000 4.766105 11.692098 3.243698 2.055948 7.704587 4.251318 3.817217 5.300672 3.196977 2.203769 4.278678 1.088737 4.116265 3.156111 4.745404 4.909168 5.896053 6.026386 6.448862 5.111863 4.543665 8.411075 9.347535 8.468313 10.261831 9.464724 10.297965 2.407116 5.167015 4.677109 0.000000 4.151499 10.330577 2.851701 2.084618 6.058936 4.703095 4.728709 6.213669 2.713955 2.183290 4.176952 1.095195 2.974470 2.667891 3.596612 3.521961 4.514699 4.451726 4.873419 5.652159 5.681997 6.820637 7.857910 6.866642 8.825811 7.952747 8.849710 3.056639 4.871483 4.582745 1.789499 0.000000 6.973094 12.955796 2.705090 4.398642 7.546571 5.143659 5.631146 5.781337 4.016240 2.155219 5.073379 3.501714 4.600625 1.092498 5.913606 4.237338 6.736525 5.299368 6.465137 5.242829 5.977706 8.747247 9.730897 9.140659 10.974577 10.452683 11.281518 2.492388 5.193477 6.048069 4.089150 3.708018 0.000000 6.861299 12.840500 3.384401 4.166807 7.884033 5.659720 5.773019 6.347828 4.347288 2.144061 5.622959 2.859406 4.947334 1.094203 6.041801 4.869190 6.888339 5.868668 6.803310 6.014594 6.181997 8.929008 10.030807 9.065972 11.156550 10.294620 11.256842 2.498911 6.045365 6.434203 3.097760 2.920919 1.770503 0.000000 5.958815 11.407274 2.708878 3.801449 6.191915 5.425911 5.863974 6.608422 3.553210 2.157181 4.955957 2.798214 3.671275 1.092742 4.790794 3.275503 5.443377 4.149175 5.161907 5.925369 6.544525 7.310319 8.407000 7.550318 9.586944 8.842573 9.760967 3.069352 5.202444 5.738391 3.558138 2.482408 1.778787 1.777150 0.000000 4.915828 10.088333 2.319467 3.826516 4.483817 4.642770 5.594027 6.286360 2.692675 3.263039 3.657624 3.834977 2.139144 3.270511 3.365088 1.081245 3.857333 2.134354 3.377576 5.169154 6.474508 5.734474 6.541812 6.436797 7.848958 7.760785 8.365161 4.159685 3.419376 4.381268 4.910999 3.668907 3.382129 4.315270 2.743318 0.000000 2.775496 5.567246 5.837467 5.066614 2.712187 6.641545 7.155874 8.841428 4.737649 6.539380 5.252101 5.775843 3.417891 7.092748 2.148100 3.857041 1.081016 3.402579 2.158234 7.792689 8.466789 2.530981 3.002673 2.989330 3.762395 3.750862 4.064664 7.448077 5.434330 4.826759 6.555618 5.253434 7.758346 7.798079 6.414193 4.938282 0.000000 5.622161 8.458812 4.723792 5.677362 2.553166 6.804460 7.755702 8.631155 4.687898 5.518667 5.560621 5.722780 3.423421 5.268829 3.854923 2.155403 3.394547 1.083135 2.145973 7.438575 8.769808 3.944919 4.813945 4.745438 6.164455 6.110660 6.693271 6.517149 5.226412 5.959348 6.779676 5.170738 5.447051 6.157352 4.384281 2.475466 4.293197 0.000000 6.285515 13.387911 3.507970 4.630174 8.650259 2.113489 3.177742 2.161707 3.826532 4.465901 2.869531 5.301969 4.951724 5.500876 5.962977 5.375659 7.115629 6.616019 7.393397 1.078655 3.167831 9.623939 9.967153 10.474296 11.118246 11.575349 11.853470 4.134004 2.549292 3.668472 5.833706 6.133977 5.254340 6.308885 6.043279 4.963691 7.946509 7.159231 0.000000 6.673659 14.549024 5.144346 4.597651 10.732716 3.194227 2.116634 2.160524 5.083575 5.038482 4.538470 5.107728 6.573292 6.392262 7.225371 7.561062 8.616482 8.896649 9.362543 3.168243 1.078842 11.436347 11.931852 11.887741 12.840947 12.798757 13.235567 4.244669 5.248646 4.802135 4.808108 6.184635 6.625535 6.617160 7.194886 7.397757 9.211409 9.694207 4.193615 0.000000 5.780938 4.887461 7.938101 7.886601 2.621933 8.783544 9.632617 10.908595 7.105887 8.940404 7.328709 8.578911 5.674430 9.254286 4.859776 5.433453 3.645610 4.393098 3.338873 9.671656 10.854800 2.145059 1.083330 3.400503 2.158950 3.883070 3.389924 9.867431 7.024696 7.011318 9.510755 8.069621 9.638096 10.118156 8.464930 6.325819 3.348207 4.658957 9.481621 11.748269 0.000000 5.683046 4.887457 7.577742 7.114592 2.626963 9.227831 9.711132 11.332928 6.902070 7.912148 7.893496 7.196572 5.492809 7.864720 4.724848 5.256531 3.557592 4.253475 3.244297 10.305464 10.969598 2.145849 3.400551 1.083350 3.882706 2.158205 3.389609 8.975222 8.044509 7.747491 7.923714 6.271895 8.556767 8.356534 6.892651 6.132597 3.326976 4.533192 10.402474 11.668929 4.283947 0.000000 6.923999 2.867726 9.996824 9.520102 4.550173 10.607168 11.277399 12.776934 8.990983 10.883395 9.180290 10.265523 7.604948 11.277696 6.503632 7.606541 5.277737 6.608699 5.348399 11.616238 12.555854 3.387666 2.153900 3.882036 1.082566 3.410664 2.154684 11.807047 9.034505 8.652191 11.072555 9.699039 11.791543 12.047134 10.474239 8.585768 4.518726 6.947143 11.548743 13.355943 2.495861 4.965264 0.000000 6.840957 2.869208 9.710745 8.887056 4.552714 10.978147 11.343477 13.141254 8.828888 10.050974 9.637824 9.135602 7.468728 10.162455 6.401918 7.479683 5.216151 6.515549 5.288899 12.149932 12.654285 3.388067 3.882488 2.153499 3.410796 1.082628 2.155329 11.067791 9.850481 9.260052 9.736056 8.255970 10.920580 10.603164 9.243500 8.442841 4.502095 6.862451 12.317899 13.284521 4.965690 2.494842 4.301917 0.000000 4.100114 11.972095 3.722559 2.374078 8.396356 2.070911 1.017984 3.187181 3.059828 3.843738 2.699564 3.372490 4.367669 5.352049 4.775315 5.573624 6.159259 6.798822 7.043554 3.110319 2.144694 8.981599 9.485583 9.379785 10.337956 10.239608 10.675417 3.600699 3.714989 2.688999 3.337566 4.294052 5.876365 5.756090 5.831654 5.708390 6.679961 7.721812 4.095250 2.590154 9.393161 9.203494 10.886446 10.721185 0.000000 C19H18Cl2N3O3(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 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2/rA:45nClClOOONNN2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;s7;/rC:.1939,-1.9046,.8449;-7.6631,-1.4007,.6486;3.3296,1.2683,-.2713;2.7419,-.2504,1.3042;-2.918,1.6817,-1.0533;4.3754,-1.2634,-.7888;4.8821,-1.8249,.334;6.5685,-1.3602,-.9856;2.4963,.1482,-.0364;3.8457,1.7684,.9982;2.9509,-.9874,-.97;3.0476,.9603,2.0186;1.024,.4967,-.2836;3.6697,3.2684,1.0841;-.0474,-.3311,.0708;.7035,1.7083,-.9113;-1.3731,.0251,-.1623;-.6051,2.0888,-1.1605;-1.6467,1.244,-.7785;5.4246,-.9899,-1.5669;6.2047,-1.8692,.1923;-4.0098,.922,-.6337;-4.5884,.0229,-1.521;-4.5313,1.125,.6387;-5.7162,-.6947,-1.1282;-5.6579,.4097,1.0375;-6.2341,-.4924,.1476;4.9048,1.4971,1.0409;2.8222,-.6863,-2.0076;2.3947,-1.9041,-.7847;3.6158,.6934,2.9082;2.1214,1.4705,2.3038;4.212,3.766,.2767;4.0685,3.6312,2.0362;2.6127,3.5383,1.0213;1.5107,2.3668,-1.2011;-2.1722,-.6401,.1338;-.8326,3.0318,-1.6424;5.3112,-.533,-2.5374;6.8566,-2.2712,.9521;-4.161,-.1114,-2.5074;-4.0601,1.8352,1.3075;-6.182,-1.3977,-1.807;-6.0791,.5567,2.024;4.2819,-2.0484,1.1253; 0.4176301 0.0644757 0.0609572 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= 718 RedAO= T EigKep= 1.00D-06 NBF= 718 NBsUse= 715 1.00D-06 EigRej= 5.86D-07 NBFU= 715 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= 718 718 718 718 718 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -2045.40703288106 -2045.40703288088 0.000000000179 -2045.40703288 2 2.038538991722e+03 -1.021006973287e+04 3.413057554525e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414453558 LenY= 1413897788 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= 45. Will process 46 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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. 13999 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= 720000000 NMat= 135 IRICut= 337 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 6.41D-14 1.00D-09 XBig12= 3.25D+02 6.02D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 6.41D-14 1.00D-09 XBig12= 5.18D+01 1.07D+00. 135 vectors produced by pass 2 Test12= 6.41D-14 1.00D-09 XBig12= 4.07D-01 5.80D-02. 135 vectors produced by pass 3 Test12= 6.41D-14 1.00D-09 XBig12= 1.80D-03 3.50D-03. 135 vectors produced by pass 4 Test12= 6.41D-14 1.00D-09 XBig12= 4.96D-06 2.18D-04. 130 vectors produced by pass 5 Test12= 6.41D-14 1.00D-09 XBig12= 1.03D-08 1.00D-05. 60 vectors produced by pass 6 Test12= 6.41D-14 1.00D-09 XBig12= 1.43D-11 2.90D-07. 4 vectors produced by pass 7 Test12= 6.41D-14 1.00D-09 XBig12= 1.78D-14 1.03D-08. 1 vectors produced by pass 8 Test12= 6.41D-14 1.00D-09 XBig12= 3.95D-17 1.03D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 870 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 360.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 446.461 26.047 325.902 -9.304 -22.893 307.890 464.242 32.464 380.264 -14.459 -35.509 368.237 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT123056.300S 2024-12-24T19:13:47.000 -101.57119 -101.56496 -19.18598 -19.16698 -19.15831 -14.47718 -14.46701 -14.36797 -10.32488 -10.30397 -10.30178 -10.26633 -10.26389 -10.26084 -10.25403 -10.25100 -10.24482 -10.23713 -10.21228 -10.20121 -10.20116 -10.20102 -10.20082 -10.19812 -10.19802 -10.19268 -10.17114 -9.48611 -9.47952 -7.25064 -7.24401 -7.24107 -7.24046 -7.23442 -7.23407 -1.17409 -1.12626 -1.10471 -1.02781 -0.98067 -0.93893 -0.91554 -0.90663 -0.86298 -0.85053 -0.83876 -0.78502 -0.78117 -0.77817 -0.76543 -0.74352 -0.71877 -0.71104 -0.69690 -0.67582 -0.65134 -0.64476 -0.63480 -0.61869 -0.61030 -0.60057 -0.57156 -0.56980 -0.55758 -0.54147 -0.53418 -0.51831 -0.51709 -0.50842 -0.50471 -0.50215 -0.49259 -0.47252 -0.46923 -0.46605 -0.45602 -0.45255 -0.45049 -0.44725 -0.43549 -0.43334 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2.79618 2.80540 2.81414 2.82049 2.83012 2.83794 2.85235 2.85737 2.86094 2.87190 2.87923 2.88094 2.88865 2.89170 2.90611 2.92246 2.92915 2.93538 2.93769 2.95015 2.96636 2.99541 3.00494 3.02599 3.04315 3.05381 3.06834 3.08803 3.09892 3.10646 3.10920 3.11110 3.12545 3.13527 3.14410 3.17559 3.18529 3.20450 3.21569 3.22296 3.24900 3.28869 3.30279 3.31060 3.34404 3.35186 3.38302 3.39162 3.42364 3.43522 3.46309 3.48753 3.49130 3.52031 3.55191 3.58142 3.61503 3.62793 3.66097 3.66627 3.73014 3.74466 3.77440 3.78076 3.78914 3.79859 3.81231 3.81551 3.82953 3.86789 3.88249 3.92005 3.96858 3.97071 4.05339 4.08038 4.10052 4.11338 4.12331 4.13379 4.14998 4.16788 4.18915 4.23997 4.25484 4.33250 4.33730 4.44412 4.73640 4.82118 4.82584 4.84192 5.11608 5.13533 5.19170 5.25814 5.41317 5.42606 5.42946 5.49887 5.54326 5.75457 5.88191 9.77068 9.81869 23.53898 23.55158 23.73692 23.81843 23.84594 23.86672 23.89040 23.89523 23.89564 23.91248 23.94953 23.95212 23.97480 24.02796 24.03487 24.07573 24.08039 24.16339 24.16716 25.82657 25.92869 26.11563 26.35487 26.59402 26.75915 35.43362 35.48940 35.63108 49.95614 49.97111 49.99680 215.76212 215.82212 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 45 Cl Cl O O O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.430736 0.325422 0.045708 0.026730 -0.015378 0.202059 -0.058009 -0.185102 -0.078129 0.280879 -1.001911 -0.264935 0.636793 -0.704557 -0.177969 -0.061750 0.229094 -0.500577 -1.170486 0.109777 0.061707 -0.376346 -0.143302 -0.048753 -0.545911 -0.574146 0.793822 0.198239 0.254566 0.266059 0.206294 0.205719 0.177489 0.171724 0.168960 0.175444 0.208832 0.166361 0.221317 0.224094 0.172350 0.172602 0.187897 0.187999 0.398587 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 22 23 24 25 26 27 Cl Cl O O O N N N C C C C C C C C C C C C C C C C C C C 0.430736 0.325422 0.045708 0.026730 -0.015378 0.202059 0.340578 -0.185102 -0.078129 0.479117 -0.481286 0.147077 0.636793 -0.186382 -0.177969 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Gaussian 16 24-Dec-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(C19H18Cl2N3O3)] 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 0 389.12759999999975 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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 difenoconazole_RR 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 45 35 35 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 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 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 3 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 745 A 718 A 718 1150 745 105 105 2713.1238360753 45 45 45 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 -0.0530690648 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 7.875656 0.000000 4.598493 11.349498 0.000000 3.072455 10.488997 2.265827 0.000000 5.113637 5.908786 6.309977 6.428532 0.000000 4.534828 12.124792 2.787638 2.841669 7.870034 0.000000 4.716590 12.556333 3.513395 2.828502 8.663850 1.353771 0.000000 6.654504 14.325204 4.231902 4.595367 9.962501 2.204056 2.191209 0.000000 3.208082 10.299664 1.415712 1.419961 5.718489 2.467717 3.117988 4.445070 0.000000 5.181761 11.942354 1.458841 2.321108 7.068559 3.558968 3.798276 4.597519 2.348711 0.000000 3.425793 10.744669 2.391553 2.399746 6.447859 1.462266 2.476167 3.636802 1.538745 3.502717 0.000000 4.210598 11.053133 2.327731 1.438618 6.748775 3.819667 3.736365 5.177538 2.277394 1.526869 3.568581 0.000000 2.780123 8.940661 2.431364 2.455753 4.187610 3.819042 4.544891 5.889162 1.533104 3.350016 2.527146 3.100066 0.000000 6.236879 12.264741 2.439935 3.645679 7.105227 4.954121 5.289016 5.840397 3.516819 1.512699 4.779908 2.566645 4.068509 0.000000 1.770191 7.712207 3.752217 3.050913 3.681793 4.600942 5.157520 6.778228 2.590660 4.519315 3.240880 3.878233 1.399508 5.272539 0.000000 4.049381 9.060929 2.738566 3.591683 3.624431 4.725330 5.611994 6.619575 2.532534 3.677415 3.510084 3.826087 1.401672 3.900488 2.384845 0.000000 2.682156 6.500375 4.865526 4.377242 2.434128 5.924348 6.541876 8.103446 3.873451 5.623371 4.513794 5.017361 2.446066 6.123934 1.392416 2.776093 0.000000 4.539574 8.078696 4.116575 4.769625 2.350919 6.015047 6.903589 7.961551 3.827353 4.957079 4.705750 4.972204 2.440825 4.970285 2.771821 1.385417 2.417672 0.000000 3.992103 6.725262 5.002125 5.082365 1.372422 6.523174 7.299289 8.620481 4.349224 5.796367 5.113969 5.471785 2.817012 5.985912 2.399954 2.399279 1.392901 1.394441 0.000000 5.832139 13.280313 3.341637 3.998337 8.775014 1.334612 2.145925 1.335430 3.494639 4.084206 2.544747 4.723275 4.818944 5.314136 5.749653 5.477099 7.015146 6.782397 7.457502 0.000000 6.046215 13.883262 4.280716 3.980892 9.868365 2.162415 1.330935 1.333802 4.227774 4.409809 3.565953 4.616138 5.715226 5.797939 6.439630 6.654281 7.819044 7.991827 8.501640 2.115780 0.000000 5.277065 4.515190 7.356481 7.121486 1.394604 8.666625 9.356632 10.827331 6.579111 8.067716 7.225582 7.539420 5.063784 8.211597 4.215114 4.786451 2.824639 3.637348 2.389312 9.671263 10.621125 0.000000 5.673102 4.023400 8.112249 7.860730 2.400122 9.085181 9.825787 11.255056 7.239734 8.973760 7.626626 8.468592 5.766703 9.247519 4.824989 5.587222 3.490618 4.501630 3.270538 10.064250 11.090874 1.389441 0.000000 5.616888 4.023415 7.914757 7.432035 2.403182 9.331216 9.869491 11.490006 7.127257 8.409408 7.939349 7.705298 5.666291 8.488185 4.748549 5.490562 3.438847 4.425042 3.216186 10.414320 11.154680 1.390079 2.425324 0.000000 6.347198 2.728710 9.295973 8.812182 3.671883 10.113296 10.758222 12.303541 8.327574 10.100463 8.673476 9.457604 6.896600 10.425732 5.805664 6.858173 4.507061 5.819991 4.521297 11.153386 12.051214 2.402157 1.393267 2.799495 0.000000 6.295797 2.729459 9.122826 8.429957 3.673712 10.334461 10.797187 12.518378 8.228785 9.600335 8.949450 8.777902 6.811785 9.755943 5.741203 6.778780 4.466175 5.760309 4.481507 11.470123 12.109045 2.402491 2.799885 1.392810 2.431721 0.000000 6.618221 1.765833 9.733517 9.053542 4.143091 10.678621 11.197354 12.881940 8.755870 10.365260 9.265980 9.579259 7.337888 10.635168 6.189362 7.354958 4.898300 6.329253 4.991750 11.794643 12.514897 2.749357 2.399585 2.399338 1.391641 1.392058 0.000000 5.813967 12.903642 2.062844 2.792978 8.100382 3.353866 3.396354 3.877928 2.963211 1.094118 3.746167 2.166386 4.220862 2.159858 5.367213 4.637503 6.559454 5.962828 6.804081 3.640788 3.706922 9.088673 9.942724 9.452006 11.059590 10.618505 11.350407 0.000000 4.065651 10.840169 2.663156 3.341353 6.282423 2.056890 3.320026 3.941172 2.165267 4.013486 1.088062 4.355780 2.757778 5.090797 3.560978 3.380066 4.638143 4.490585 5.020713 2.656836 4.204767 7.151940 7.460423 8.022385 8.583644 9.076712 9.311314 4.289201 0.000000 2.738450 10.171901 3.346881 2.686825 6.415208 2.081716 2.728563 4.213886 2.186818 4.332646 1.088135 4.060793 2.809576 5.645600 3.028167 3.990667 4.278489 5.008298 5.122751 3.260081 3.933471 7.001887 7.281438 7.692280 8.207760 8.574271 8.793104 4.604484 1.778018 0.000000 4.766105 11.692098 3.243698 2.055948 7.704587 4.251318 3.817217 5.300672 3.196977 2.203769 4.278678 1.088737 4.116265 3.156111 4.745404 4.909168 5.896053 6.026386 6.448862 5.111863 4.543665 8.411075 9.347535 8.468313 10.261831 9.464724 10.297965 2.407116 5.167015 4.677109 0.000000 4.151499 10.330577 2.851701 2.084618 6.058936 4.703095 4.728709 6.213669 2.713955 2.183290 4.176952 1.095195 2.974470 2.667891 3.596612 3.521961 4.514699 4.451726 4.873419 5.652159 5.681997 6.820637 7.857910 6.866642 8.825811 7.952747 8.849710 3.056639 4.871483 4.582745 1.789499 0.000000 6.973094 12.955796 2.705090 4.398642 7.546571 5.143659 5.631146 5.781337 4.016240 2.155219 5.073379 3.501714 4.600625 1.092498 5.913606 4.237338 6.736525 5.299368 6.465137 5.242829 5.977706 8.747247 9.730897 9.140659 10.974577 10.452683 11.281518 2.492388 5.193477 6.048069 4.089150 3.708018 0.000000 6.861299 12.840500 3.384401 4.166807 7.884033 5.659720 5.773019 6.347828 4.347288 2.144061 5.622959 2.859406 4.947334 1.094203 6.041801 4.869190 6.888339 5.868668 6.803310 6.014594 6.181997 8.929008 10.030807 9.065972 11.156550 10.294620 11.256842 2.498911 6.045365 6.434203 3.097760 2.920919 1.770503 0.000000 5.958815 11.407274 2.708878 3.801449 6.191915 5.425911 5.863974 6.608422 3.553210 2.157181 4.955957 2.798214 3.671275 1.092742 4.790794 3.275503 5.443377 4.149175 5.161907 5.925369 6.544525 7.310319 8.407000 7.550318 9.586944 8.842573 9.760967 3.069352 5.202444 5.738391 3.558138 2.482408 1.778787 1.777150 0.000000 4.915828 10.088333 2.319467 3.826516 4.483817 4.642770 5.594027 6.286360 2.692675 3.263039 3.657624 3.834977 2.139144 3.270511 3.365088 1.081245 3.857333 2.134354 3.377576 5.169154 6.474508 5.734474 6.541812 6.436797 7.848958 7.760785 8.365161 4.159685 3.419376 4.381268 4.910999 3.668907 3.382129 4.315270 2.743318 0.000000 2.775496 5.567246 5.837467 5.066614 2.712187 6.641545 7.155874 8.841428 4.737649 6.539380 5.252101 5.775843 3.417891 7.092748 2.148100 3.857041 1.081016 3.402579 2.158234 7.792689 8.466789 2.530981 3.002673 2.989330 3.762395 3.750862 4.064664 7.448077 5.434330 4.826759 6.555618 5.253434 7.758346 7.798079 6.414193 4.938282 0.000000 5.622161 8.458812 4.723792 5.677362 2.553166 6.804460 7.755702 8.631155 4.687898 5.518667 5.560621 5.722780 3.423421 5.268829 3.854923 2.155403 3.394547 1.083135 2.145973 7.438575 8.769808 3.944919 4.813945 4.745438 6.164455 6.110660 6.693271 6.517149 5.226412 5.959348 6.779676 5.170738 5.447051 6.157352 4.384281 2.475466 4.293197 0.000000 6.285515 13.387911 3.507970 4.630174 8.650259 2.113489 3.177742 2.161707 3.826532 4.465901 2.869531 5.301969 4.951724 5.500876 5.962977 5.375659 7.115629 6.616019 7.393397 1.078655 3.167831 9.623939 9.967153 10.474296 11.118246 11.575349 11.853470 4.134004 2.549292 3.668472 5.833706 6.133977 5.254340 6.308885 6.043279 4.963691 7.946509 7.159231 0.000000 6.673659 14.549024 5.144346 4.597651 10.732716 3.194227 2.116634 2.160524 5.083575 5.038482 4.538470 5.107728 6.573292 6.392262 7.225371 7.561062 8.616482 8.896649 9.362543 3.168243 1.078842 11.436347 11.931852 11.887741 12.840947 12.798757 13.235567 4.244669 5.248646 4.802135 4.808108 6.184635 6.625535 6.617160 7.194886 7.397757 9.211409 9.694207 4.193615 0.000000 5.780938 4.887461 7.938101 7.886601 2.621933 8.783544 9.632617 10.908595 7.105887 8.940404 7.328709 8.578911 5.674430 9.254286 4.859776 5.433453 3.645610 4.393098 3.338873 9.671656 10.854800 2.145059 1.083330 3.400503 2.158950 3.883070 3.389924 9.867431 7.024696 7.011318 9.510755 8.069621 9.638096 10.118156 8.464930 6.325819 3.348207 4.658957 9.481621 11.748269 0.000000 5.683046 4.887457 7.577742 7.114592 2.626963 9.227831 9.711132 11.332928 6.902070 7.912148 7.893496 7.196572 5.492809 7.864720 4.724848 5.256531 3.557592 4.253475 3.244297 10.305464 10.969598 2.145849 3.400551 1.083350 3.882706 2.158205 3.389609 8.975222 8.044509 7.747491 7.923714 6.271895 8.556767 8.356534 6.892651 6.132597 3.326976 4.533192 10.402474 11.668929 4.283947 0.000000 6.923999 2.867726 9.996824 9.520102 4.550173 10.607168 11.277399 12.776934 8.990983 10.883395 9.180290 10.265523 7.604948 11.277696 6.503632 7.606541 5.277737 6.608699 5.348399 11.616238 12.555854 3.387666 2.153900 3.882036 1.082566 3.410664 2.154684 11.807047 9.034505 8.652191 11.072555 9.699039 11.791543 12.047134 10.474239 8.585768 4.518726 6.947143 11.548743 13.355943 2.495861 4.965264 0.000000 6.840957 2.869208 9.710745 8.887056 4.552714 10.978147 11.343477 13.141254 8.828888 10.050974 9.637824 9.135602 7.468728 10.162455 6.401918 7.479683 5.216151 6.515549 5.288899 12.149932 12.654285 3.388067 3.882488 2.153499 3.410796 1.082628 2.155329 11.067791 9.850481 9.260052 9.736056 8.255970 10.920580 10.603164 9.243500 8.442841 4.502095 6.862451 12.317899 13.284521 4.965690 2.494842 4.301917 0.000000 4.100114 11.972095 3.722559 2.374078 8.396356 2.070911 1.017984 3.187181 3.059828 3.843738 2.699564 3.372490 4.367669 5.352049 4.775315 5.573624 6.159259 6.798822 7.043554 3.110319 2.144694 8.981599 9.485583 9.379785 10.337956 10.239608 10.675417 3.600699 3.714989 2.688999 3.337566 4.294052 5.876365 5.756090 5.831654 5.708390 6.679961 7.721812 4.095250 2.590154 9.393161 9.203494 10.886446 10.721185 0.000000 C19H18Cl2N3O3(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 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2/rA:45nClClOOONNN2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;s7;/rC:.1939,-1.9046,.8449;-7.6631,-1.4007,.6486;3.3296,1.2683,-.2713;2.7419,-.2504,1.3042;-2.918,1.6817,-1.0533;4.3754,-1.2634,-.7888;4.8821,-1.8249,.334;6.5685,-1.3602,-.9856;2.4963,.1482,-.0364;3.8457,1.7684,.9982;2.9509,-.9874,-.97;3.0476,.9603,2.0186;1.024,.4967,-.2836;3.6697,3.2684,1.0841;-.0474,-.3311,.0708;.7035,1.7083,-.9113;-1.3731,.0251,-.1623;-.6051,2.0888,-1.1605;-1.6467,1.244,-.7785;5.4246,-.9899,-1.5669;6.2047,-1.8692,.1923;-4.0098,.922,-.6337;-4.5884,.0229,-1.521;-4.5313,1.125,.6387;-5.7162,-.6947,-1.1282;-5.6579,.4097,1.0375;-6.2341,-.4924,.1476;4.9048,1.4971,1.0409;2.8222,-.6863,-2.0076;2.3947,-1.9041,-.7847;3.6158,.6934,2.9082;2.1214,1.4705,2.3038;4.212,3.766,.2767;4.0685,3.6312,2.0362;2.6127,3.5383,1.0213;1.5107,2.3668,-1.2011;-2.1722,-.6401,.1338;-.8326,3.0318,-1.6424;5.3112,-.533,-2.5374;6.8566,-2.2712,.9521;-4.161,-.1114,-2.5074;-4.0601,1.8352,1.3075;-6.182,-1.3977,-1.807;-6.0791,.5567,2.024;4.2819,-2.0484,1.1253; 0.4176301 0.0644757 0.0609572 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= 718 RedAO= T EigKep= 1.00D-06 NBF= 718 NBsUse= 715 1.00D-06 EigRej= 5.86D-07 NBFU= 715 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= 718 718 718 718 718 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -2045.40703288093 -2045.40703288075 0.000000000182 -2045.40703288 2 2.038538991718e+03 -1.021006973261e+04 3.413057554268e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414453558 LenY= 1413897788 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. PT1444.200S 2024-12-24T19:16:51.000 -101.57119 -101.56496 -19.18598 -19.16698 -19.15831 -14.47718 -14.46701 -14.36797 -10.32488 -10.30397 -10.30178 -10.26633 -10.26389 -10.26084 -10.25403 -10.25100 -10.24482 -10.23713 -10.21228 -10.20121 -10.20116 -10.20102 -10.20082 -10.19812 -10.19802 -10.19268 -10.17114 -9.48611 -9.47952 -7.25064 -7.24401 -7.24107 -7.24046 -7.23442 -7.23407 -1.17409 -1.12626 -1.10471 -1.02781 -0.98067 -0.93893 -0.91554 -0.90663 -0.86298 -0.85053 -0.83876 -0.78502 -0.78117 -0.77817 -0.76543 -0.74352 -0.71877 -0.71104 -0.69690 -0.67582 -0.65134 -0.64476 -0.63480 -0.61869 -0.61030 -0.60057 -0.57156 -0.56980 -0.55758 -0.54147 -0.53418 -0.51831 -0.51709 -0.50842 -0.50471 -0.50215 -0.49259 -0.47252 -0.46923 -0.46605 -0.45602 -0.45255 -0.45049 -0.44725 -0.43549 -0.43334 -0.43022 -0.42195 -0.40835 -0.40480 -0.39960 -0.39885 -0.38534 -0.38059 -0.37334 -0.37050 -0.36677 -0.35879 -0.35463 -0.35262 -0.34348 -0.33679 -0.33242 -0.32866 -0.30429 -0.29794 -0.28435 -0.27402 -0.26071 -0.25493 -0.07861 -0.04822 -0.03604 -0.03479 -0.03194 -0.02018 -0.01306 -0.00518 -0.00287 0.00282 0.00816 0.01042 0.01438 0.02125 0.02266 0.02551 0.02713 0.03156 0.03360 0.03683 0.04242 0.04315 0.04809 0.05069 0.05213 0.05828 0.05879 0.06099 0.06600 0.06782 0.06907 0.07530 0.07680 0.07801 0.08327 0.08495 0.08697 0.09085 0.09656 0.09667 0.09778 0.10166 0.10549 0.10639 0.11222 0.11414 0.11599 0.11828 0.12108 0.12195 0.12448 0.12628 0.12859 0.13081 0.13250 0.13520 0.13767 0.14125 0.14411 0.14521 0.14911 0.15172 0.15748 0.15876 0.16218 0.16430 0.16590 0.17070 0.17107 0.17508 0.17724 0.17974 0.18171 0.18337 0.18633 0.18819 0.19098 0.19306 0.19424 0.19539 0.19905 0.20003 0.20349 0.20399 0.20611 0.20731 0.21044 0.21304 0.21489 0.21696 0.21840 0.22003 0.22491 0.22798 0.23024 0.23245 0.23507 0.23594 0.23909 0.24303 0.24489 0.24683 0.24739 0.25193 0.25300 0.25457 0.25667 0.26230 0.26369 0.26868 0.27043 0.27208 0.27632 0.27798 0.28246 0.28596 0.28839 0.29124 0.29441 0.29589 0.29905 0.29931 0.30222 0.30670 0.31189 0.31365 0.31512 0.31813 0.32312 0.32414 0.33005 0.33075 0.33814 0.34191 0.34413 0.34729 0.35091 0.35475 0.36114 0.36678 0.37248 0.38098 0.38174 0.39082 0.39207 0.40070 0.40261 0.40490 0.41139 0.41790 0.41985 0.43342 0.43587 0.44187 0.44429 0.44894 0.45188 0.45367 0.45974 0.46364 0.46818 0.47774 0.47997 0.48623 0.49193 0.50099 0.50698 0.50959 0.51695 0.53012 0.53188 0.53681 0.54895 0.54983 0.55499 0.55974 0.56570 0.57462 0.57653 0.57818 0.58622 0.58834 0.58955 0.59401 0.60026 0.60307 0.61127 0.61386 0.61514 0.61831 0.62037 0.63070 0.63257 0.63919 0.64479 0.64870 0.65421 0.65983 0.66110 0.67013 0.67634 0.67710 0.68402 0.68645 0.68978 0.69091 0.69664 0.70015 0.70337 0.70710 0.71007 0.71392 0.71904 0.72538 0.73000 0.73154 0.73790 0.73958 0.74727 0.75269 0.75754 0.75921 0.76142 0.76855 0.77200 0.78041 0.78270 0.79188 0.80198 0.82300 0.83079 0.83506 0.83603 0.84062 0.84328 0.84876 0.85181 0.85496 0.85963 0.86058 0.86392 0.86728 0.87478 0.87807 0.87894 0.88572 0.89047 0.89681 0.90176 0.90349 0.91807 0.92725 0.93254 0.93324 0.93785 0.94460 0.94738 0.95442 0.95793 0.97324 0.97898 0.98516 0.99327 0.99455 0.99706 0.99958 1.00653 1.01023 1.01749 1.03366 1.04012 1.05147 1.05573 1.05984 1.06494 1.07581 1.07875 1.09196 1.09519 1.10984 1.11382 1.11866 1.13001 1.13387 1.14962 1.15749 1.16745 1.18432 1.19610 1.20232 1.20608 1.21368 1.23254 1.25363 1.25796 1.26149 1.26488 1.27446 1.28122 1.28566 1.29397 1.30092 1.30700 1.31120 1.31934 1.32479 1.33679 1.34385 1.36220 1.36603 1.39041 1.39300 1.41842 1.42625 1.44979 1.45597 1.46303 1.46970 1.47566 1.48632 1.49584 1.50593 1.51255 1.51775 1.52709 1.53166 1.53707 1.54491 1.55127 1.55360 1.56516 1.57413 1.57478 1.58441 1.59023 1.60075 1.60585 1.60734 1.61049 1.61463 1.62732 1.63029 1.63914 1.64457 1.65575 1.66221 1.66737 1.67736 1.68950 1.69719 1.69746 1.70177 1.71497 1.71951 1.72290 1.72822 1.73446 1.74031 1.74944 1.75293 1.76034 1.76288 1.77375 1.79049 1.79077 1.79735 1.81228 1.83304 1.84124 1.84733 1.85847 1.87006 1.88180 1.88569 1.89161 1.89768 1.90117 1.91311 1.92096 1.92608 1.93229 1.93521 1.94575 1.94900 1.96467 1.96967 1.97549 1.98432 1.99195 1.99558 2.00874 2.01176 2.02713 2.03841 2.04231 2.05218 2.05865 2.06651 2.06948 2.08064 2.08220 2.09826 2.10427 2.11788 2.12366 2.16316 2.17656 2.18324 2.18753 2.19562 2.21196 2.22156 2.22564 2.24417 2.26118 2.26773 2.27974 2.28357 2.29662 2.30321 2.31447 2.31913 2.32978 2.34033 2.36091 2.37369 2.39150 2.39465 2.39752 2.40281 2.41788 2.42783 2.43511 2.46403 2.46809 2.48456 2.49763 2.50100 2.52160 2.52788 2.53498 2.54645 2.55062 2.57133 2.58105 2.58988 2.60381 2.60552 2.61751 2.62248 2.63728 2.64456 2.64783 2.65812 2.66964 2.67472 2.67818 2.68142 2.69095 2.70808 2.71474 2.71996 2.72095 2.73104 2.74108 2.74700 2.75739 2.76550 2.77301 2.77646 2.77818 2.78957 2.79618 2.80540 2.81414 2.82049 2.83012 2.83794 2.85235 2.85737 2.86094 2.87190 2.87923 2.88094 2.88865 2.89170 2.90611 2.92246 2.92915 2.93538 2.93769 2.95015 2.96636 2.99541 3.00494 3.02599 3.04315 3.05381 3.06834 3.08803 3.09892 3.10646 3.10920 3.11110 3.12545 3.13527 3.14410 3.17559 3.18529 3.20450 3.21569 3.22296 3.24900 3.28869 3.30279 3.31060 3.34404 3.35186 3.38302 3.39162 3.42364 3.43522 3.46309 3.48753 3.49130 3.52031 3.55191 3.58142 3.61503 3.62793 3.66097 3.66627 3.73014 3.74466 3.77440 3.78076 3.78914 3.79859 3.81231 3.81551 3.82953 3.86789 3.88249 3.92005 3.96858 3.97071 4.05339 4.08038 4.10052 4.11338 4.12331 4.13379 4.14998 4.16788 4.18915 4.23997 4.25484 4.33250 4.33730 4.44412 4.73640 4.82118 4.82584 4.84192 5.11608 5.13533 5.19170 5.25814 5.41317 5.42606 5.42946 5.49887 5.54326 5.75457 5.88191 9.77068 9.81869 23.53898 23.55158 23.73692 23.81843 23.84594 23.86672 23.89040 23.89523 23.89564 23.91248 23.94953 23.95212 23.97480 24.02796 24.03487 24.07573 24.08039 24.16339 24.16716 25.82657 25.92869 26.11563 26.35487 26.59402 26.75915 35.43362 35.48940 35.63108 49.95614 49.97111 49.99680 215.76212 215.82212 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 45 Cl Cl O O O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.430736 0.325422 0.045708 0.026730 -0.015378 0.202059 -0.058009 -0.185102 -0.078129 0.280879 -1.001911 -0.264935 0.636793 -0.704557 -0.177969 -0.061750 0.229094 -0.500577 -1.170486 0.109777 0.061707 -0.376346 -0.143302 -0.048753 -0.545911 -0.574146 0.793822 0.198239 0.254566 0.266059 0.206294 0.205719 0.177489 0.171724 0.168960 0.175444 0.208832 0.166361 0.221317 0.224094 0.172350 0.172602 0.187897 0.187999 0.398587 1.00000 19.2043 -2.6501 0.6557 19.3973 -94.1614 -151.3063 -148.1866 -23.8089 13.6058 5.8662 37.0567 -20.0882 -16.9685 -23.8089 13.6058 5.8662 527.2243 -17.0622 0.4583 110.1470 -101.5962 83.4502 56.2468 -4.4092 20.5359 -37.9730 -18459.5495 -2173.4365 -1053.5435 -762.9828 776.8319 -86.5198 -44.7410 -11.6652 27.4098 -3138.4316 -2851.0101 -534.7515 -5.2121 105.5062 -7.2803 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ07 APULGAR 2024-12-24T00:00:00.000 0 Wavefunction difenoconazole_RR CONF17 octanol 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-2045.4070329 RMSD=3.537e-10 Dipole=7.5793263,0.6903925,0.5629561 Quadrupole=28.3728377,-11.249481,-17.1233567,12.0120757,15.2333159,-4.0715805 PG=C01 [X(C19H18Cl2N3O3)] 0 0.2780936386 0.8312017613 1.8615032334 0 -7.5706412159 0.1805923671 1.8560293412 0 3.2630427016 -0.0757623522 -1.5169040978 0 2.6839786073 1.4510795696 0.0538951495 0 -2.9426865797 -1.2177562948 -1.5410883655 0 4.4971381169 -0.5507761537 0.9371321733 0 4.973142577 0.5953659337 1.4779401453 0 6.6996425092 -0.6200350853 0.8919421143 0 2.4911184792 0.101565233 -0.3434783746 0 3.6718104387 1.2255268446 -2.0343715889 0 3.0707135629 -0.8126436485 0.750152011 0 2.8695854948 2.1914126431 -1.1655631034 0 1.0161894198 -0.2285055654 -0.6004708071 0 3.3952769323 1.3124991598 -3.5190341723 0 -0.0185221979 0.056414445 0.297757369 0 0.6554491317 -0.864515154 -1.7963149421 0 -1.3487229992 -0.2508804859 0.0239704392 0 -0.6583181046 -1.1867049097 -2.0956314105 0 -1.6638334599 -0.8726172248 -1.1819827394 0 5.5698611939 -1.2641657822 0.5885230093 0 6.3018602952 0.53075403 1.4364421874 0 -4.0058206613 -0.8684939914 -0.7088128738 0 -4.4734459539 -1.7948950937 0.2151205662 0 -4.6119477954 0.372848881 -0.8637202494 0 -5.5736789325 -1.4740582823 1.0074241079 0 -5.7114605783 0.699750629 -0.0737034975 0 -6.1763085658 -0.2292070634 0.8530001954 0 4.741869979 1.327842622 -1.8304144012 0 2.9831714501 -1.8536667122 0.4460350171 0 2.5647037261 -0.667203385 1.7024331586 0 3.4014042407 3.1105006078 -0.92515842 0 1.8976402479 2.4259839456 -1.6124982719 0 3.9502657349 0.5419887066 -4.0592689444 0 3.7143859607 2.289056565 -3.8955777335 0 2.3285162758 1.1902114179 -3.7218968325 0 1.4340743385 -1.101607966 -2.508087206 0 -2.1192378569 -0.0070997025 0.7419356364 0 -0.9176477488 -1.6737691773 -3.0276707848 0 5.4835629958 -2.2360920399 0.1287318975 0 6.9332790067 1.3241693232 1.8048197443 0 -3.9820645992 -2.7556287207 0.3107139581 0 -4.226649739 1.0734207024 -1.5947414542 0 -5.9533962026 -2.1842959997 1.7308376339 0 -6.1974552278 1.6610457848 -0.1823459938 0 4.3438591308 1.3485426421 1.7481591528 Gaussian 16 24-Dec-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(C19H18Cl2N3O3)] 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 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2/rA:45nClClOOONNN2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;s7;/rC:.2781,.8312,1.8615;-7.5706,.1806,1.856;3.263,-.0758,-1.5169;2.684,1.4511,.0539;-2.9427,-1.2178,-1.5411;4.4971,-.5508,.9371;4.9731,.5954,1.4779;6.6996,-.62,.8919;2.4911,.1016,-.3435;3.6718,1.2255,-2.0344;3.0707,-.8126,.7502;2.8696,2.1914,-1.1656;1.0162,-.2285,-.6005;3.3953,1.3125,-3.519;-.0185,.0564,.2978;.6554,-.8645,-1.7963;-1.3487,-.2509,.024;-.6583,-1.1867,-2.0956;-1.6638,-.8726,-1.182;5.5699,-1.2642,.5885;6.3019,.5308,1.4364;-4.0058,-.8685,-.7088;-4.4734,-1.7949,.2151;-4.6119,.3728,-.8637;-5.5737,-1.4741,1.0074;-5.7115,.6998,-.0737;-6.1763,-.2292,.853;4.7419,1.3278,-1.8304;2.9832,-1.8537,.446;2.5647,-.6672,1.7024;3.4014,3.1105,-.9252;1.8976,2.426,-1.6125;3.9503,.542,-4.0593;3.7144,2.2891,-3.8956;2.3285,1.1902,-3.7219;1.4341,-1.1016,-2.5081;-2.1192,-.0071,.7419;-.9176,-1.6738,-3.0277;5.4836,-2.2361,.1287;6.9333,1.3242,1.8048;-3.9821,-2.7556,.3107;-4.2267,1.0734,-1.5947;-5.9534,-2.1843,1.7308;-6.1975,1.661,-.1823;4.3439,1.3485,1.7482; 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 difenoconazole_RR 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 45 35 35 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 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 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 3 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 745 A 718 A 718 1150 745 105 105 2713.1238360753 45 45 45 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 -0.0530690648 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 7.875656 0.000000 4.598493 11.349498 0.000000 3.072455 10.488997 2.265827 0.000000 5.113637 5.908786 6.309977 6.428532 0.000000 4.534828 12.124792 2.787638 2.841669 7.870034 0.000000 4.716590 12.556333 3.513395 2.828502 8.663850 1.353771 0.000000 6.654504 14.325204 4.231902 4.595367 9.962501 2.204056 2.191209 0.000000 3.208082 10.299664 1.415712 1.419961 5.718489 2.467717 3.117988 4.445070 0.000000 5.181761 11.942354 1.458841 2.321108 7.068559 3.558968 3.798276 4.597519 2.348711 0.000000 3.425793 10.744669 2.391553 2.399746 6.447859 1.462266 2.476167 3.636802 1.538745 3.502717 0.000000 4.210598 11.053133 2.327731 1.438618 6.748775 3.819667 3.736365 5.177538 2.277394 1.526869 3.568581 0.000000 2.780123 8.940661 2.431364 2.455753 4.187610 3.819042 4.544891 5.889162 1.533104 3.350016 2.527146 3.100066 0.000000 6.236879 12.264741 2.439935 3.645679 7.105227 4.954121 5.289016 5.840397 3.516819 1.512699 4.779908 2.566645 4.068509 0.000000 1.770191 7.712207 3.752217 3.050913 3.681793 4.600942 5.157520 6.778228 2.590660 4.519315 3.240880 3.878233 1.399508 5.272539 0.000000 4.049381 9.060929 2.738566 3.591683 3.624431 4.725330 5.611994 6.619575 2.532534 3.677415 3.510084 3.826087 1.401672 3.900488 2.384845 0.000000 2.682156 6.500375 4.865526 4.377242 2.434128 5.924348 6.541876 8.103446 3.873451 5.623371 4.513794 5.017361 2.446066 6.123934 1.392416 2.776093 0.000000 4.539574 8.078696 4.116575 4.769625 2.350919 6.015047 6.903589 7.961551 3.827353 4.957079 4.705750 4.972204 2.440825 4.970285 2.771821 1.385417 2.417672 0.000000 3.992103 6.725262 5.002125 5.082365 1.372422 6.523174 7.299289 8.620481 4.349224 5.796367 5.113969 5.471785 2.817012 5.985912 2.399954 2.399279 1.392901 1.394441 0.000000 5.832139 13.280313 3.341637 3.998337 8.775014 1.334612 2.145925 1.335430 3.494639 4.084206 2.544747 4.723275 4.818944 5.314136 5.749653 5.477099 7.015146 6.782397 7.457502 0.000000 6.046215 13.883262 4.280716 3.980892 9.868365 2.162415 1.330935 1.333802 4.227774 4.409809 3.565953 4.616138 5.715226 5.797939 6.439630 6.654281 7.819044 7.991827 8.501640 2.115780 0.000000 5.277065 4.515190 7.356481 7.121486 1.394604 8.666625 9.356632 10.827331 6.579111 8.067716 7.225582 7.539420 5.063784 8.211597 4.215114 4.786451 2.824639 3.637348 2.389312 9.671263 10.621125 0.000000 5.673102 4.023400 8.112249 7.860730 2.400122 9.085181 9.825787 11.255056 7.239734 8.973760 7.626626 8.468592 5.766703 9.247519 4.824989 5.587222 3.490618 4.501630 3.270538 10.064250 11.090874 1.389441 0.000000 5.616888 4.023415 7.914757 7.432035 2.403182 9.331216 9.869491 11.490006 7.127257 8.409408 7.939349 7.705298 5.666291 8.488185 4.748549 5.490562 3.438847 4.425042 3.216186 10.414320 11.154680 1.390079 2.425324 0.000000 6.347198 2.728710 9.295973 8.812182 3.671883 10.113296 10.758222 12.303541 8.327574 10.100463 8.673476 9.457604 6.896600 10.425732 5.805664 6.858173 4.507061 5.819991 4.521297 11.153386 12.051214 2.402157 1.393267 2.799495 0.000000 6.295797 2.729459 9.122826 8.429957 3.673712 10.334461 10.797187 12.518378 8.228785 9.600335 8.949450 8.777902 6.811785 9.755943 5.741203 6.778780 4.466175 5.760309 4.481507 11.470123 12.109045 2.402491 2.799885 1.392810 2.431721 0.000000 6.618221 1.765833 9.733517 9.053542 4.143091 10.678621 11.197354 12.881940 8.755870 10.365260 9.265980 9.579259 7.337888 10.635168 6.189362 7.354958 4.898300 6.329253 4.991750 11.794643 12.514897 2.749357 2.399585 2.399338 1.391641 1.392058 0.000000 5.813967 12.903642 2.062844 2.792978 8.100382 3.353866 3.396354 3.877928 2.963211 1.094118 3.746167 2.166386 4.220862 2.159858 5.367213 4.637503 6.559454 5.962828 6.804081 3.640788 3.706922 9.088673 9.942724 9.452006 11.059590 10.618505 11.350407 0.000000 4.065651 10.840169 2.663156 3.341353 6.282423 2.056890 3.320026 3.941172 2.165267 4.013486 1.088062 4.355780 2.757778 5.090797 3.560978 3.380066 4.638143 4.490585 5.020713 2.656836 4.204767 7.151940 7.460423 8.022385 8.583644 9.076712 9.311314 4.289201 0.000000 2.738450 10.171901 3.346881 2.686825 6.415208 2.081716 2.728563 4.213886 2.186818 4.332646 1.088135 4.060793 2.809576 5.645600 3.028167 3.990667 4.278489 5.008298 5.122751 3.260081 3.933471 7.001887 7.281438 7.692280 8.207760 8.574271 8.793104 4.604484 1.778018 0.000000 4.766105 11.692098 3.243698 2.055948 7.704587 4.251318 3.817217 5.300672 3.196977 2.203769 4.278678 1.088737 4.116265 3.156111 4.745404 4.909168 5.896053 6.026386 6.448862 5.111863 4.543665 8.411075 9.347535 8.468313 10.261831 9.464724 10.297965 2.407116 5.167015 4.677109 0.000000 4.151499 10.330577 2.851701 2.084618 6.058936 4.703095 4.728709 6.213669 2.713955 2.183290 4.176952 1.095195 2.974470 2.667891 3.596612 3.521961 4.514699 4.451726 4.873419 5.652159 5.681997 6.820637 7.857910 6.866642 8.825811 7.952747 8.849710 3.056639 4.871483 4.582745 1.789499 0.000000 6.973094 12.955796 2.705090 4.398642 7.546571 5.143659 5.631146 5.781337 4.016240 2.155219 5.073379 3.501714 4.600625 1.092498 5.913606 4.237338 6.736525 5.299368 6.465137 5.242829 5.977706 8.747247 9.730897 9.140659 10.974577 10.452683 11.281518 2.492388 5.193477 6.048069 4.089150 3.708018 0.000000 6.861299 12.840500 3.384401 4.166807 7.884033 5.659720 5.773019 6.347828 4.347288 2.144061 5.622959 2.859406 4.947334 1.094203 6.041801 4.869190 6.888339 5.868668 6.803310 6.014594 6.181997 8.929008 10.030807 9.065972 11.156550 10.294620 11.256842 2.498911 6.045365 6.434203 3.097760 2.920919 1.770503 0.000000 5.958815 11.407274 2.708878 3.801449 6.191915 5.425911 5.863974 6.608422 3.553210 2.157181 4.955957 2.798214 3.671275 1.092742 4.790794 3.275503 5.443377 4.149175 5.161907 5.925369 6.544525 7.310319 8.407000 7.550318 9.586944 8.842573 9.760967 3.069352 5.202444 5.738391 3.558138 2.482408 1.778787 1.777150 0.000000 4.915828 10.088333 2.319467 3.826516 4.483817 4.642770 5.594027 6.286360 2.692675 3.263039 3.657624 3.834977 2.139144 3.270511 3.365088 1.081245 3.857333 2.134354 3.377576 5.169154 6.474508 5.734474 6.541812 6.436797 7.848958 7.760785 8.365161 4.159685 3.419376 4.381268 4.910999 3.668907 3.382129 4.315270 2.743318 0.000000 2.775496 5.567246 5.837467 5.066614 2.712187 6.641545 7.155874 8.841428 4.737649 6.539380 5.252101 5.775843 3.417891 7.092748 2.148100 3.857041 1.081016 3.402579 2.158234 7.792689 8.466789 2.530981 3.002673 2.989330 3.762395 3.750862 4.064664 7.448077 5.434330 4.826759 6.555618 5.253434 7.758346 7.798079 6.414193 4.938282 0.000000 5.622161 8.458812 4.723792 5.677362 2.553166 6.804460 7.755702 8.631155 4.687898 5.518667 5.560621 5.722780 3.423421 5.268829 3.854923 2.155403 3.394547 1.083135 2.145973 7.438575 8.769808 3.944919 4.813945 4.745438 6.164455 6.110660 6.693271 6.517149 5.226412 5.959348 6.779676 5.170738 5.447051 6.157352 4.384281 2.475466 4.293197 0.000000 6.285515 13.387911 3.507970 4.630174 8.650259 2.113489 3.177742 2.161707 3.826532 4.465901 2.869531 5.301969 4.951724 5.500876 5.962977 5.375659 7.115629 6.616019 7.393397 1.078655 3.167831 9.623939 9.967153 10.474296 11.118246 11.575349 11.853470 4.134004 2.549292 3.668472 5.833706 6.133977 5.254340 6.308885 6.043279 4.963691 7.946509 7.159231 0.000000 6.673659 14.549024 5.144346 4.597651 10.732716 3.194227 2.116634 2.160524 5.083575 5.038482 4.538470 5.107728 6.573292 6.392262 7.225371 7.561062 8.616482 8.896649 9.362543 3.168243 1.078842 11.436347 11.931852 11.887741 12.840947 12.798757 13.235567 4.244669 5.248646 4.802135 4.808108 6.184635 6.625535 6.617160 7.194886 7.397757 9.211409 9.694207 4.193615 0.000000 5.780938 4.887461 7.938101 7.886601 2.621933 8.783544 9.632617 10.908595 7.105887 8.940404 7.328709 8.578911 5.674430 9.254286 4.859776 5.433453 3.645610 4.393098 3.338873 9.671656 10.854800 2.145059 1.083330 3.400503 2.158950 3.883070 3.389924 9.867431 7.024696 7.011318 9.510755 8.069621 9.638096 10.118156 8.464930 6.325819 3.348207 4.658957 9.481621 11.748269 0.000000 5.683046 4.887457 7.577742 7.114592 2.626963 9.227831 9.711132 11.332928 6.902070 7.912148 7.893496 7.196572 5.492809 7.864720 4.724848 5.256531 3.557592 4.253475 3.244297 10.305464 10.969598 2.145849 3.400551 1.083350 3.882706 2.158205 3.389609 8.975222 8.044509 7.747491 7.923714 6.271895 8.556767 8.356534 6.892651 6.132597 3.326976 4.533192 10.402474 11.668929 4.283947 0.000000 6.923999 2.867726 9.996824 9.520102 4.550173 10.607168 11.277399 12.776934 8.990983 10.883395 9.180290 10.265523 7.604948 11.277696 6.503632 7.606541 5.277737 6.608699 5.348399 11.616238 12.555854 3.387666 2.153900 3.882036 1.082566 3.410664 2.154684 11.807047 9.034505 8.652191 11.072555 9.699039 11.791543 12.047134 10.474239 8.585768 4.518726 6.947143 11.548743 13.355943 2.495861 4.965264 0.000000 6.840957 2.869208 9.710745 8.887056 4.552714 10.978147 11.343477 13.141254 8.828888 10.050974 9.637824 9.135602 7.468728 10.162455 6.401918 7.479683 5.216151 6.515549 5.288899 12.149932 12.654285 3.388067 3.882488 2.153499 3.410796 1.082628 2.155329 11.067791 9.850481 9.260052 9.736056 8.255970 10.920580 10.603164 9.243500 8.442841 4.502095 6.862451 12.317899 13.284521 4.965690 2.494842 4.301917 0.000000 4.100114 11.972095 3.722559 2.374078 8.396356 2.070911 1.017984 3.187181 3.059828 3.843738 2.699564 3.372490 4.367669 5.352049 4.775315 5.573624 6.159259 6.798822 7.043554 3.110319 2.144694 8.981599 9.485583 9.379785 10.337956 10.239608 10.675417 3.600699 3.714989 2.688999 3.337566 4.294052 5.876365 5.756090 5.831654 5.708390 6.679961 7.721812 4.095250 2.590154 9.393161 9.203494 10.886446 10.721185 0.000000 C19H18Cl2N3O3(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 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2/rA:45nClClOOONNN2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;s7;/rC:.1939,-1.9046,.8449;-7.6631,-1.4007,.6486;3.3296,1.2683,-.2713;2.7419,-.2504,1.3042;-2.918,1.6817,-1.0533;4.3754,-1.2634,-.7888;4.8821,-1.8249,.334;6.5685,-1.3602,-.9856;2.4963,.1482,-.0364;3.8457,1.7684,.9982;2.9509,-.9874,-.97;3.0476,.9603,2.0186;1.024,.4967,-.2836;3.6697,3.2684,1.0841;-.0474,-.3311,.0708;.7035,1.7083,-.9113;-1.3731,.0251,-.1623;-.6051,2.0888,-1.1605;-1.6467,1.244,-.7785;5.4246,-.9899,-1.5669;6.2047,-1.8692,.1923;-4.0098,.922,-.6337;-4.5884,.0229,-1.521;-4.5313,1.125,.6387;-5.7162,-.6947,-1.1282;-5.6579,.4097,1.0375;-6.2341,-.4924,.1476;4.9048,1.4971,1.0409;2.8222,-.6863,-2.0076;2.3947,-1.9041,-.7847;3.6158,.6934,2.9082;2.1214,1.4705,2.3038;4.212,3.766,.2767;4.0685,3.6312,2.0362;2.6127,3.5383,1.0213;1.5107,2.3668,-1.2011;-2.1722,-.6401,.1338;-.8326,3.0318,-1.6424;5.3112,-.533,-2.5374;6.8566,-2.2712,.9521;-4.161,-.1114,-2.5074;-4.0601,1.8352,1.3075;-6.182,-1.3977,-1.807;-6.0791,.5567,2.024;4.2819,-2.0484,1.1253; 0.4176301 0.0644757 0.0609572 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= 718 RedAO= T EigKep= 1.00D-06 NBF= 718 NBsUse= 715 1.00D-06 EigRej= 5.86D-07 NBFU= 715 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= 718 718 718 718 718 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -2045.40703288093 -2045.40703288078 0.000000000150 -2045.40703288 2 2.038538991718e+03 -1.021006973261e+04 3.413057554268e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414453558 LenY= 1413897788 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 4.3235 286.76 0.0384 0.000 104 106 0.10016 105 106 0.69852 -2045.24814535 2 Singlet-A 4.6708 265.44 0.0013 0.000 104 106 0.69477 105 106 -0.10103 3 Singlet-A 4.8110 257.71 0.0124 0.000 103 106 0.55244 103 108 0.10832 105 107 0.35249 105 108 -0.10311 4 Singlet-A 4.9045 252.80 0.0377 0.000 103 106 -0.41415 103 107 0.11777 103 108 0.14749 105 107 0.49508 5 Singlet-A 5.0212 246.92 0.0105 0.000 102 108 0.17917 102 109 0.16629 103 109 -0.12679 104 107 0.58077 104 110 -0.18584 105 108 -0.14584 105 110 0.10611 6 Singlet-A 5.1689 239.86 0.0462 0.000 101 106 0.69114 7 Singlet-A 5.2428 236.49 0.0443 0.000 104 107 0.17567 105 108 0.54193 105 109 0.35447 105 110 -0.13319 8 Singlet-A 5.2598 235.72 0.0706 0.000 103 107 0.15895 103 108 0.10759 103 110 0.10854 104 107 -0.10381 105 107 -0.25781 105 108 -0.12314 105 109 0.44998 105 110 0.35515 9 Singlet-A 5.3064 233.65 0.0008 0.000 102 106 0.69137 10 Singlet-A 5.3858 230.21 0.1030 0.000 100 106 0.65769 105 110 0.19517 PT43927.500S 2024-12-24T20:48:45.000 -101.57119 -101.56496 -19.18598 -19.16698 -19.15831 -14.47718 -14.46701 -14.36797 -10.32488 -10.30397 -10.30178 -10.26633 -10.26389 -10.26084 -10.25403 -10.25100 -10.24482 -10.23713 -10.21228 -10.20121 -10.20116 -10.20102 -10.20082 -10.19812 -10.19802 -10.19268 -10.17114 -9.48611 -9.47952 -7.25064 -7.24401 -7.24107 -7.24046 -7.23442 -7.23407 -1.17409 -1.12626 -1.10471 -1.02781 -0.98067 -0.93893 -0.91554 -0.90663 -0.86298 -0.85053 -0.83876 -0.78502 -0.78117 -0.77817 -0.76543 -0.74352 -0.71877 -0.71104 -0.69690 -0.67582 -0.65134 -0.64476 -0.63480 -0.61869 -0.61030 -0.60057 -0.57156 -0.56980 -0.55758 -0.54147 -0.53418 -0.51831 -0.51709 -0.50842 -0.50471 -0.50215 -0.49259 -0.47252 -0.46923 -0.46605 -0.45602 -0.45255 -0.45049 -0.44725 -0.43549 -0.43334 -0.43022 -0.42195 -0.40835 -0.40480 -0.39960 -0.39885 -0.38534 -0.38059 -0.37334 -0.37050 -0.36677 -0.35879 -0.35463 -0.35262 -0.34348 -0.33679 -0.33242 -0.32866 -0.30429 -0.29794 -0.28435 -0.27402 -0.26071 -0.25493 -0.07861 -0.04822 -0.03604 -0.03479 -0.03194 -0.02018 -0.01306 -0.00518 -0.00287 0.00282 0.00816 0.01042 0.01438 0.02125 0.02266 0.02551 0.02713 0.03156 0.03360 0.03683 0.04242 0.04315 0.04809 0.05069 0.05213 0.05828 0.05879 0.06099 0.06600 0.06782 0.06907 0.07530 0.07680 0.07801 0.08327 0.08495 0.08697 0.09085 0.09656 0.09667 0.09778 0.10166 0.10549 0.10639 0.11222 0.11414 0.11599 0.11828 0.12108 0.12195 0.12448 0.12628 0.12859 0.13081 0.13250 0.13520 0.13767 0.14125 0.14411 0.14521 0.14911 0.15172 0.15748 0.15876 0.16218 0.16430 0.16590 0.17070 0.17107 0.17508 0.17724 0.17974 0.18171 0.18337 0.18633 0.18819 0.19098 0.19306 0.19424 0.19539 0.19905 0.20003 0.20349 0.20399 0.20611 0.20731 0.21044 0.21304 0.21489 0.21696 0.21840 0.22003 0.22491 0.22798 0.23024 0.23245 0.23507 0.23594 0.23909 0.24303 0.24489 0.24683 0.24739 0.25193 0.25300 0.25457 0.25667 0.26230 0.26369 0.26868 0.27043 0.27208 0.27632 0.27798 0.28246 0.28596 0.28839 0.29124 0.29441 0.29589 0.29905 0.29931 0.30222 0.30670 0.31189 0.31365 0.31512 0.31813 0.32312 0.32414 0.33005 0.33075 0.33814 0.34191 0.34413 0.34729 0.35091 0.35475 0.36114 0.36678 0.37248 0.38098 0.38174 0.39082 0.39207 0.40070 0.40261 0.40490 0.41139 0.41790 0.41985 0.43342 0.43587 0.44187 0.44429 0.44894 0.45188 0.45367 0.45974 0.46364 0.46818 0.47774 0.47997 0.48623 0.49193 0.50099 0.50698 0.50959 0.51695 0.53012 0.53188 0.53681 0.54895 0.54983 0.55499 0.55974 0.56570 0.57462 0.57653 0.57818 0.58622 0.58834 0.58955 0.59401 0.60026 0.60307 0.61127 0.61386 0.61514 0.61831 0.62037 0.63070 0.63257 0.63919 0.64479 0.64870 0.65421 0.65983 0.66110 0.67013 0.67634 0.67710 0.68402 0.68645 0.68978 0.69091 0.69664 0.70015 0.70337 0.70710 0.71007 0.71392 0.71904 0.72538 0.73000 0.73154 0.73790 0.73958 0.74727 0.75269 0.75754 0.75921 0.76142 0.76855 0.77200 0.78041 0.78270 0.79188 0.80198 0.82300 0.83079 0.83506 0.83603 0.84062 0.84328 0.84876 0.85181 0.85496 0.85963 0.86058 0.86392 0.86728 0.87478 0.87807 0.87894 0.88572 0.89047 0.89681 0.90176 0.90349 0.91807 0.92725 0.93254 0.93324 0.93785 0.94460 0.94738 0.95442 0.95793 0.97324 0.97898 0.98516 0.99327 0.99455 0.99706 0.99958 1.00653 1.01023 1.01749 1.03366 1.04012 1.05147 1.05573 1.05984 1.06494 1.07581 1.07875 1.09196 1.09519 1.10984 1.11382 1.11866 1.13001 1.13387 1.14962 1.15749 1.16745 1.18432 1.19610 1.20232 1.20608 1.21368 1.23254 1.25363 1.25796 1.26149 1.26488 1.27446 1.28122 1.28566 1.29397 1.30092 1.30700 1.31120 1.31934 1.32479 1.33679 1.34385 1.36220 1.36603 1.39041 1.39300 1.41842 1.42625 1.44979 1.45597 1.46303 1.46970 1.47566 1.48632 1.49584 1.50593 1.51255 1.51775 1.52709 1.53166 1.53707 1.54491 1.55127 1.55360 1.56516 1.57413 1.57478 1.58441 1.59023 1.60075 1.60585 1.60734 1.61049 1.61463 1.62732 1.63029 1.63914 1.64457 1.65575 1.66221 1.66737 1.67736 1.68950 1.69719 1.69746 1.70177 1.71497 1.71951 1.72290 1.72822 1.73446 1.74031 1.74944 1.75293 1.76034 1.76288 1.77375 1.79049 1.79077 1.79735 1.81228 1.83304 1.84124 1.84733 1.85847 1.87006 1.88180 1.88569 1.89161 1.89768 1.90117 1.91311 1.92096 1.92608 1.93229 1.93521 1.94575 1.94900 1.96467 1.96967 1.97549 1.98432 1.99195 1.99558 2.00874 2.01176 2.02713 2.03841 2.04231 2.05218 2.05865 2.06651 2.06948 2.08064 2.08220 2.09826 2.10427 2.11788 2.12366 2.16316 2.17656 2.18324 2.18753 2.19562 2.21196 2.22156 2.22564 2.24417 2.26118 2.26773 2.27974 2.28357 2.29662 2.30321 2.31447 2.31913 2.32978 2.34033 2.36091 2.37369 2.39150 2.39465 2.39752 2.40281 2.41788 2.42783 2.43511 2.46403 2.46809 2.48456 2.49763 2.50100 2.52160 2.52788 2.53498 2.54645 2.55062 2.57133 2.58105 2.58988 2.60381 2.60552 2.61751 2.62248 2.63728 2.64456 2.64783 2.65812 2.66964 2.67472 2.67818 2.68142 2.69095 2.70808 2.71474 2.71996 2.72095 2.73104 2.74108 2.74700 2.75739 2.76550 2.77301 2.77646 2.77818 2.78957 2.79618 2.80540 2.81414 2.82049 2.83012 2.83794 2.85235 2.85737 2.86094 2.87190 2.87923 2.88094 2.88865 2.89170 2.90611 2.92246 2.92915 2.93538 2.93769 2.95015 2.96636 2.99541 3.00494 3.02599 3.04315 3.05381 3.06834 3.08803 3.09892 3.10646 3.10920 3.11110 3.12545 3.13527 3.14410 3.17559 3.18529 3.20450 3.21569 3.22296 3.24900 3.28869 3.30279 3.31060 3.34404 3.35186 3.38302 3.39162 3.42364 3.43522 3.46309 3.48753 3.49130 3.52031 3.55191 3.58142 3.61503 3.62793 3.66097 3.66627 3.73014 3.74466 3.77440 3.78076 3.78914 3.79859 3.81231 3.81551 3.82953 3.86789 3.88249 3.92005 3.96858 3.97071 4.05339 4.08038 4.10052 4.11338 4.12331 4.13379 4.14998 4.16788 4.18915 4.23997 4.25484 4.33250 4.33730 4.44412 4.73640 4.82118 4.82584 4.84192 5.11608 5.13533 5.19170 5.25814 5.41317 5.42606 5.42946 5.49887 5.54326 5.75457 5.88191 9.77068 9.81869 23.53898 23.55158 23.73692 23.81843 23.84594 23.86672 23.89040 23.89523 23.89564 23.91248 23.94953 23.95212 23.97480 24.02796 24.03487 24.07573 24.08039 24.16339 24.16716 25.82657 25.92869 26.11563 26.35487 26.59402 26.75915 35.43362 35.48940 35.63108 49.95614 49.97111 49.99680 215.76212 215.82212 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 45 Cl Cl O O O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.430736 0.325422 0.045708 0.026730 -0.015378 0.202059 -0.058009 -0.185102 -0.078129 0.280879 -1.001911 -0.264935 0.636793 -0.704557 -0.177969 -0.061750 0.229094 -0.500577 -1.170486 0.109777 0.061707 -0.376346 -0.143302 -0.048753 -0.545911 -0.574146 0.793822 0.198239 0.254566 0.266059 0.206294 0.205719 0.177489 0.171724 0.168960 0.175444 0.208832 0.166361 0.221317 0.224094 0.172350 0.172602 0.187897 0.187999 0.398587 1.00000 19.2043 -2.6501 0.6557 19.3973 -94.1614 -151.3063 -148.1866 -23.8089 13.6058 5.8662 37.0567 -20.0882 -16.9685 -23.8089 13.6058 5.8662 527.2243 -17.0622 0.4583 110.1470 -101.5962 83.4502 56.2468 -4.4092 20.5359 -37.9730 -18459.5495 -2173.4365 -1053.5435 -762.9828 776.8319 -86.5198 -44.7410 -11.6652 27.4098 -3138.4316 -2851.0101 -534.7515 -5.2121 105.5062 -7.2803 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ07 APULGAR 2024-12-24T00:00:00.000 0 Electronic spectrum difenoconazole_RR CONF17 octanol 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-2045.4070329 RMSD=4.175e-10 PG=C01 [X(C19H18Cl2N3O3)] 0 0.2780936386 0.8312017613 1.8615032334 0 -7.5706412159 0.1805923671 1.8560293412 0 3.2630427016 -0.0757623522 -1.5169040978 0 2.6839786073 1.4510795696 0.0538951495 0 -2.9426865797 -1.2177562948 -1.5410883655 0 4.4971381169 -0.5507761537 0.9371321733 0 4.973142577 0.5953659337 1.4779401453 0 6.6996425092 -0.6200350853 0.8919421143 0 2.4911184792 0.101565233 -0.3434783746 0 3.6718104387 1.2255268446 -2.0343715889 0 3.0707135629 -0.8126436485 0.750152011 0 2.8695854948 2.1914126431 -1.1655631034 0 1.0161894198 -0.2285055654 -0.6004708071 0 3.3952769323 1.3124991598 -3.5190341723 0 -0.0185221979 0.056414445 0.297757369 0 0.6554491317 -0.864515154 -1.7963149421 0 -1.3487229992 -0.2508804859 0.0239704392 0 -0.6583181046 -1.1867049097 -2.0956314105 0 -1.6638334599 -0.8726172248 -1.1819827394 0 5.5698611939 -1.2641657822 0.5885230093 0 6.3018602952 0.53075403 1.4364421874 0 -4.0058206613 -0.8684939914 -0.7088128738 0 -4.4734459539 -1.7948950937 0.2151205662 0 -4.6119477954 0.372848881 -0.8637202494 0 -5.5736789325 -1.4740582823 1.0074241079 0 -5.7114605783 0.699750629 -0.0737034975 0 -6.1763085658 -0.2292070634 0.8530001954 0 4.741869979 1.327842622 -1.8304144012 0 2.9831714501 -1.8536667122 0.4460350171 0 2.5647037261 -0.667203385 1.7024331586 0 3.4014042407 3.1105006078 -0.92515842 0 1.8976402479 2.4259839456 -1.6124982719 0 3.9502657349 0.5419887066 -4.0592689444 0 3.7143859607 2.289056565 -3.8955777335 0 2.3285162758 1.1902114179 -3.7218968325 0 1.4340743385 -1.101607966 -2.508087206 0 -2.1192378569 -0.0070997025 0.7419356364 0 -0.9176477488 -1.6737691773 -3.0276707848 0 5.4835629958 -2.2360920399 0.1287318975 0 6.9332790067 1.3241693232 1.8048197443 0 -3.9820645992 -2.7556287207 0.3107139581 0 -4.226649739 1.0734207024 -1.5947414542 0 -5.9533962026 -2.1842959997 1.7308376339 0 -6.1974552278 1.6610457848 -0.1823459938 0 4.3438591308 1.3485426421 1.7481591528 Gaussian 16 24-Dec-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(C19H18Cl2N3O3)] 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 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2/rA:45nClClOOONNN2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;s7;/rC:.2781,.8312,1.8615;-7.5706,.1806,1.856;3.263,-.0758,-1.5169;2.684,1.4511,.0539;-2.9427,-1.2178,-1.5411;4.4971,-.5508,.9371;4.9731,.5954,1.4779;6.6996,-.62,.8919;2.4911,.1016,-.3435;3.6718,1.2255,-2.0344;3.0707,-.8126,.7502;2.8696,2.1914,-1.1656;1.0162,-.2285,-.6005;3.3953,1.3125,-3.519;-.0185,.0564,.2978;.6554,-.8645,-1.7963;-1.3487,-.2509,.024;-.6583,-1.1867,-2.0956;-1.6638,-.8726,-1.182;5.5699,-1.2642,.5885;6.3019,.5308,1.4364;-4.0058,-.8685,-.7088;-4.4734,-1.7949,.2151;-4.6119,.3728,-.8637;-5.5737,-1.4741,1.0074;-5.7115,.6998,-.0737;-6.1763,-.2292,.853;4.7419,1.3278,-1.8304;2.9832,-1.8537,.446;2.5647,-.6672,1.7024;3.4014,3.1105,-.9252;1.8976,2.426,-1.6125;3.9503,.542,-4.0593;3.7144,2.2891,-3.8956;2.3285,1.1902,-3.7219;1.4341,-1.1016,-2.5081;-2.1192,-.0071,.7419;-.9176,-1.6738,-3.0277;5.4836,-2.2361,.1287;6.9333,1.3242,1.8048;-3.9821,-2.7556,.3107;-4.2267,1.0734,-1.5947;-5.9534,-2.1843,1.7308;-6.1975,1.661,-.1823;4.3439,1.3485,1.7482; 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 difenoconazole_RR 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 45 35 35 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 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 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 3 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1393 A 1231 A 1231 1798 1393 105 105 2713.1238360753 45 45 45 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 -0.0530690648 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 7.875656 0.000000 4.598493 11.349498 0.000000 3.072455 10.488997 2.265827 0.000000 5.113637 5.908786 6.309977 6.428532 0.000000 4.534828 12.124792 2.787638 2.841669 7.870034 0.000000 4.716590 12.556333 3.513395 2.828502 8.663850 1.353771 0.000000 6.654504 14.325204 4.231902 4.595367 9.962501 2.204056 2.191209 0.000000 3.208082 10.299664 1.415712 1.419961 5.718489 2.467717 3.117988 4.445070 0.000000 5.181761 11.942354 1.458841 2.321108 7.068559 3.558968 3.798276 4.597519 2.348711 0.000000 3.425793 10.744669 2.391553 2.399746 6.447859 1.462266 2.476167 3.636802 1.538745 3.502717 0.000000 4.210598 11.053133 2.327731 1.438618 6.748775 3.819667 3.736365 5.177538 2.277394 1.526869 3.568581 0.000000 2.780123 8.940661 2.431364 2.455753 4.187610 3.819042 4.544891 5.889162 1.533104 3.350016 2.527146 3.100066 0.000000 6.236879 12.264741 2.439935 3.645679 7.105227 4.954121 5.289016 5.840397 3.516819 1.512699 4.779908 2.566645 4.068509 0.000000 1.770191 7.712207 3.752217 3.050913 3.681793 4.600942 5.157520 6.778228 2.590660 4.519315 3.240880 3.878233 1.399508 5.272539 0.000000 4.049381 9.060929 2.738566 3.591683 3.624431 4.725330 5.611994 6.619575 2.532534 3.677415 3.510084 3.826087 1.401672 3.900488 2.384845 0.000000 2.682156 6.500375 4.865526 4.377242 2.434128 5.924348 6.541876 8.103446 3.873451 5.623371 4.513794 5.017361 2.446066 6.123934 1.392416 2.776093 0.000000 4.539574 8.078696 4.116575 4.769625 2.350919 6.015047 6.903589 7.961551 3.827353 4.957079 4.705750 4.972204 2.440825 4.970285 2.771821 1.385417 2.417672 0.000000 3.992103 6.725262 5.002125 5.082365 1.372422 6.523174 7.299289 8.620481 4.349224 5.796367 5.113969 5.471785 2.817012 5.985912 2.399954 2.399279 1.392901 1.394441 0.000000 5.832139 13.280313 3.341637 3.998337 8.775014 1.334612 2.145925 1.335430 3.494639 4.084206 2.544747 4.723275 4.818944 5.314136 5.749653 5.477099 7.015146 6.782397 7.457502 0.000000 6.046215 13.883262 4.280716 3.980892 9.868365 2.162415 1.330935 1.333802 4.227774 4.409809 3.565953 4.616138 5.715226 5.797939 6.439630 6.654281 7.819044 7.991827 8.501640 2.115780 0.000000 5.277065 4.515190 7.356481 7.121486 1.394604 8.666625 9.356632 10.827331 6.579111 8.067716 7.225582 7.539420 5.063784 8.211597 4.215114 4.786451 2.824639 3.637348 2.389312 9.671263 10.621125 0.000000 5.673102 4.023400 8.112249 7.860730 2.400122 9.085181 9.825787 11.255056 7.239734 8.973760 7.626626 8.468592 5.766703 9.247519 4.824989 5.587222 3.490618 4.501630 3.270538 10.064250 11.090874 1.389441 0.000000 5.616888 4.023415 7.914757 7.432035 2.403182 9.331216 9.869491 11.490006 7.127257 8.409408 7.939349 7.705298 5.666291 8.488185 4.748549 5.490562 3.438847 4.425042 3.216186 10.414320 11.154680 1.390079 2.425324 0.000000 6.347198 2.728710 9.295973 8.812182 3.671883 10.113296 10.758222 12.303541 8.327574 10.100463 8.673476 9.457604 6.896600 10.425732 5.805664 6.858173 4.507061 5.819991 4.521297 11.153386 12.051214 2.402157 1.393267 2.799495 0.000000 6.295797 2.729459 9.122826 8.429957 3.673712 10.334461 10.797187 12.518378 8.228785 9.600335 8.949450 8.777902 6.811785 9.755943 5.741203 6.778780 4.466175 5.760309 4.481507 11.470123 12.109045 2.402491 2.799885 1.392810 2.431721 0.000000 6.618221 1.765833 9.733517 9.053542 4.143091 10.678621 11.197354 12.881940 8.755870 10.365260 9.265980 9.579259 7.337888 10.635168 6.189362 7.354958 4.898300 6.329253 4.991750 11.794643 12.514897 2.749357 2.399585 2.399338 1.391641 1.392058 0.000000 5.813967 12.903642 2.062844 2.792978 8.100382 3.353866 3.396354 3.877928 2.963211 1.094118 3.746167 2.166386 4.220862 2.159858 5.367213 4.637503 6.559454 5.962828 6.804081 3.640788 3.706922 9.088673 9.942724 9.452006 11.059590 10.618505 11.350407 0.000000 4.065651 10.840169 2.663156 3.341353 6.282423 2.056890 3.320026 3.941172 2.165267 4.013486 1.088062 4.355780 2.757778 5.090797 3.560978 3.380066 4.638143 4.490585 5.020713 2.656836 4.204767 7.151940 7.460423 8.022385 8.583644 9.076712 9.311314 4.289201 0.000000 2.738450 10.171901 3.346881 2.686825 6.415208 2.081716 2.728563 4.213886 2.186818 4.332646 1.088135 4.060793 2.809576 5.645600 3.028167 3.990667 4.278489 5.008298 5.122751 3.260081 3.933471 7.001887 7.281438 7.692280 8.207760 8.574271 8.793104 4.604484 1.778018 0.000000 4.766105 11.692098 3.243698 2.055948 7.704587 4.251318 3.817217 5.300672 3.196977 2.203769 4.278678 1.088737 4.116265 3.156111 4.745404 4.909168 5.896053 6.026386 6.448862 5.111863 4.543665 8.411075 9.347535 8.468313 10.261831 9.464724 10.297965 2.407116 5.167015 4.677109 0.000000 4.151499 10.330577 2.851701 2.084618 6.058936 4.703095 4.728709 6.213669 2.713955 2.183290 4.176952 1.095195 2.974470 2.667891 3.596612 3.521961 4.514699 4.451726 4.873419 5.652159 5.681997 6.820637 7.857910 6.866642 8.825811 7.952747 8.849710 3.056639 4.871483 4.582745 1.789499 0.000000 6.973094 12.955796 2.705090 4.398642 7.546571 5.143659 5.631146 5.781337 4.016240 2.155219 5.073379 3.501714 4.600625 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10.603164 9.243500 8.442841 4.502095 6.862451 12.317899 13.284521 4.965690 2.494842 4.301917 0.000000 4.100114 11.972095 3.722559 2.374078 8.396356 2.070911 1.017984 3.187181 3.059828 3.843738 2.699564 3.372490 4.367669 5.352049 4.775315 5.573624 6.159259 6.798822 7.043554 3.110319 2.144694 8.981599 9.485583 9.379785 10.337956 10.239608 10.675417 3.600699 3.714989 2.688999 3.337566 4.294052 5.876365 5.756090 5.831654 5.708390 6.679961 7.721812 4.095250 2.590154 9.393161 9.203494 10.886446 10.721185 0.000000 C19H18Cl2N3O3(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 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2/rA:45nClClOOONNN2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;s7;/rC:.1939,-1.9046,.8449;-7.6631,-1.4007,.6486;3.3296,1.2683,-.2713;2.7419,-.2504,1.3042;-2.918,1.6817,-1.0533;4.3754,-1.2634,-.7888;4.8821,-1.8249,.334;6.5685,-1.3602,-.9856;2.4963,.1482,-.0364;3.8457,1.7684,.9982;2.9509,-.9874,-.97;3.0476,.9603,2.0186;1.024,.4967,-.2836;3.6697,3.2684,1.0841;-.0474,-.3311,.0708;.7035,1.7083,-.9113;-1.3731,.0251,-.1623;-.6051,2.0888,-1.1605;-1.6467,1.244,-.7785;5.4246,-.9899,-1.5669;6.2047,-1.8692,.1923;-4.0098,.922,-.6337;-4.5884,.0229,-1.521;-4.5313,1.125,.6387;-5.7162,-.6947,-1.1282;-5.6579,.4097,1.0375;-6.2341,-.4924,.1476;4.9048,1.4971,1.0409;2.8222,-.6863,-2.0076;2.3947,-1.9041,-.7847;3.6158,.6934,2.9082;2.1214,1.4705,2.3038;4.212,3.766,.2767;4.0685,3.6312,2.0362;2.6127,3.5383,1.0213;1.5107,2.3668,-1.2011;-2.1722,-.6401,.1338;-.8326,3.0318,-1.6424;5.3112,-.533,-2.5374;6.8566,-2.2712,.9521;-4.161,-.1114,-2.5074;-4.0601,1.8352,1.3075;-6.182,-1.3977,-1.807;-6.0791,.5567,2.024;4.2819,-2.0484,1.1253; 0.4176301 0.0644757 0.0609572 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= 1231 RedAO= T EigKep= 1.06D-06 NBF= 1231 NBsUse= 1226 1.00D-06 EigRej= 8.20D-07 NBFU= 1226 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= 1328 1328 1328 1328 1328 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -2045.41245790528 -2045.49664643254 -0.084188527258 -2045.49656708122 0.000079351315 -2045.49718238806 -0.000615306836 -2045.49723802325 -0.000055635189 -2045.49724491944 -0.000006896193 -2045.49724554415 -0.000000624705 -2045.49724557525 -0.000000031104 -2045.49724558108 -0.000000005833 -2045.49724558069 0.000000000392 -2045.49724558120 -0.000000000507 -2045.49724558107 0.000000000126 -2045.49724558 12 2.038122528429e+03 -1.021024217449e+04 3.413556246737e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1411673026 LenY= 1409731184 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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1.22338 1.22757 1.22996 1.23547 1.24347 1.25145 1.25169 1.25918 1.25982 1.26282 1.26808 1.27132 1.27277 1.27889 1.28259 1.28732 1.28903 1.29238 1.29298 1.29544 1.30161 1.30390 1.30548 1.30983 1.31486 1.31906 1.32094 1.32391 1.32523 1.33265 1.33357 1.33962 1.34415 1.34898 1.35129 1.35783 1.36216 1.36333 1.36927 1.36940 1.37527 1.38063 1.38251 1.38753 1.39234 1.39683 1.39900 1.40338 1.40610 1.40872 1.42013 1.42259 1.42715 1.42912 1.43072 1.44373 1.44999 1.45168 1.45425 1.46067 1.46139 1.46906 1.47264 1.47412 1.48317 1.48860 1.49323 1.49608 1.50308 1.51077 1.51324 1.51797 1.51911 1.52801 1.53311 1.53504 1.53719 1.55024 1.55227 1.55786 1.55841 1.56307 1.58044 1.58075 1.58177 1.59224 1.60132 1.60750 1.62011 1.62645 1.62846 1.63409 1.64172 1.64496 1.65172 1.65241 1.65618 1.65941 1.66598 1.66952 1.67527 1.67904 1.68302 1.68790 1.70551 1.71191 1.71629 1.72452 1.73056 1.73767 1.74565 1.75272 1.76003 1.76507 1.76833 1.77837 1.78620 1.80060 1.81022 1.81378 1.82237 1.83207 1.83492 1.84796 1.84961 1.85873 1.86831 1.87783 1.88067 1.88765 1.89216 1.90649 1.91420 1.92868 1.93666 1.93888 1.94717 1.95441 1.96610 1.96900 1.97494 1.97813 1.98173 1.99315 1.99771 2.00587 2.01637 2.02125 2.02639 2.03570 2.04205 2.04856 2.05413 2.06240 2.06834 2.07274 2.08559 2.08993 2.09524 2.09908 2.10363 2.10849 2.11046 2.11788 2.12347 2.13254 2.14675 2.15096 2.16588 2.16698 2.17848 2.19012 2.19171 2.19476 2.19635 2.20672 2.21067 2.22084 2.22713 2.23059 2.24389 2.24595 2.25378 2.26144 2.26426 2.27080 2.27351 2.29835 2.30699 2.32323 2.32897 2.33518 2.34789 2.35377 2.35690 2.36106 2.37275 2.37342 2.38693 2.39341 2.39945 2.40429 2.40860 2.41183 2.42759 2.43490 2.43713 2.45538 2.46550 2.48317 2.49129 2.49729 2.50628 2.51874 2.52131 2.52206 2.54100 2.54546 2.54783 2.56138 2.57846 2.59264 2.61301 2.62377 2.63051 2.64086 2.64952 2.65998 2.67728 2.68033 2.68470 2.68837 2.70315 2.71516 2.72612 2.74439 2.75858 2.76530 2.77645 2.78005 2.78523 2.79487 2.80683 2.81071 2.81292 2.81461 2.81854 2.82287 2.82774 2.83458 2.83983 2.85023 2.85535 2.86340 2.86833 2.87189 2.87433 2.87933 2.88446 2.88957 2.89720 2.90200 2.90800 2.91785 2.92126 2.93052 2.93913 2.93919 2.94482 2.95232 2.95949 2.97163 2.97475 2.97717 2.98907 2.99131 2.99703 2.99990 3.00475 3.01278 3.01915 3.02085 3.03164 3.03586 3.04536 3.05168 3.05500 3.06277 3.08232 3.08954 3.09661 3.10253 3.10755 3.11793 3.12538 3.13276 3.14436 3.14957 3.15291 3.16324 3.16771 3.17063 3.18091 3.19079 3.19468 3.19663 3.20276 3.20866 3.21908 3.22042 3.23015 3.23673 3.24074 3.24899 3.25279 3.25678 3.26722 3.26943 3.27075 3.27897 3.28931 3.29480 3.30223 3.31396 3.31714 3.32088 3.32983 3.33430 3.34301 3.35401 3.35908 3.36343 3.36542 3.36946 3.38905 3.39124 3.39309 3.40088 3.40424 3.41249 3.41783 3.42566 3.42910 3.43691 3.44083 3.44359 3.46410 3.46777 3.47409 3.48942 3.49421 3.50970 3.51323 3.52113 3.53364 3.53706 3.53844 3.55423 3.55634 3.56864 3.57102 3.57879 3.59181 3.59675 3.60591 3.61268 3.62016 3.62834 3.63612 3.65225 3.66653 3.66681 3.67484 3.67655 3.68774 3.69176 3.70692 3.71282 3.72458 3.72988 3.73403 3.74529 3.74956 3.75240 3.76981 3.77108 3.79079 3.80203 3.81691 3.82166 3.83430 3.83863 3.86263 3.87270 3.87851 3.88548 3.89180 3.90125 3.90655 3.92503 3.92942 3.93213 3.94506 3.95868 3.97192 3.97901 3.98764 3.99619 4.00242 4.01186 4.01605 4.02601 4.03406 4.04624 4.06312 4.07547 4.08440 4.08958 4.10396 4.12987 4.14326 4.15488 4.16108 4.17303 4.17524 4.17995 4.19209 4.19671 4.20532 4.21952 4.22110 4.23716 4.23861 4.25854 4.26317 4.26574 4.27944 4.28609 4.30371 4.30830 4.31362 4.31807 4.32062 4.32833 4.33200 4.33688 4.33815 4.34192 4.35459 4.36297 4.36576 4.36751 4.38241 4.38464 4.39481 4.39659 4.40659 4.41950 4.42036 4.43943 4.44596 4.45350 4.47039 4.47562 4.48057 4.48468 4.49014 4.49563 4.50987 4.51583 4.53050 4.54336 4.54933 4.55091 4.55484 4.56218 4.57923 4.58128 4.58975 4.60069 4.60302 4.61543 4.62650 4.64042 4.65867 4.66492 4.68587 4.69294 4.71070 4.71375 4.74501 4.75991 4.76291 4.76850 4.77378 4.79060 4.79672 4.81311 4.81836 4.83634 4.85622 4.87419 4.89211 4.92486 4.93161 4.93975 4.97452 4.97714 4.99196 4.99744 5.05000 5.09041 5.10183 5.11217 5.12473 5.14770 5.17352 5.18212 5.21646 5.23086 5.25899 5.26143 5.27145 5.27838 5.30215 5.31027 5.32898 5.34257 5.35172 5.37761 5.37985 5.39005 5.40445 5.42796 5.43913 5.47161 5.49792 5.51272 5.52402 5.54045 5.54501 5.57130 5.58146 5.60236 5.62530 5.62541 5.65619 5.67994 5.71479 5.73007 5.74089 5.75142 5.76687 5.79037 5.79630 5.80869 5.81807 5.82744 5.82992 5.83242 5.86139 5.86413 5.89311 5.91412 5.92855 5.93655 5.96677 5.97368 5.97655 5.98736 6.05206 6.10258 6.11923 6.16488 6.17344 6.20810 6.28620 6.31843 6.33890 6.40589 6.46012 6.47385 6.55447 6.58057 6.63128 6.64771 6.69449 6.70613 6.74276 6.81883 7.06752 7.10289 7.10755 7.11196 7.13613 7.14505 7.15945 7.17366 7.17853 7.19115 7.21157 7.21785 7.24278 7.25877 7.27214 7.27386 7.28333 7.28980 7.29446 7.31617 7.32159 7.32672 7.33605 7.35196 7.35633 7.36680 7.37256 7.39379 7.41889 7.42175 7.42514 7.44603 7.46024 7.46513 7.48043 7.52087 7.52981 7.53484 7.55570 7.56430 7.57915 7.60379 7.61014 7.62056 7.62788 7.64720 7.66101 7.67617 7.69839 7.74766 7.79361 7.81777 7.83441 7.83975 7.84137 7.85157 7.86044 7.87228 7.88087 7.90214 7.92118 7.92308 7.94543 7.95027 7.96063 7.97535 7.98477 7.99574 8.05340 8.09622 8.13067 8.14014 8.16004 8.19304 8.20134 8.26064 8.26982 8.27372 8.28167 8.31758 8.32358 8.41087 8.41391 8.42595 8.44322 8.45337 8.52208 8.56759 8.64156 8.68232 8.71171 8.76871 8.87213 9.36095 9.36728 10.01747 10.07954 10.09391 10.39693 10.42574 10.48904 10.53170 10.57396 10.62073 10.71840 10.82289 10.84164 10.96159 11.07677 11.25991 11.49803 12.26597 14.44245 14.50421 14.50988 14.51628 14.54970 14.58045 14.61691 14.62092 14.68918 14.88654 14.93743 15.02010 15.03604 15.11262 15.28008 23.88877 24.12321 24.29926 24.37922 24.44690 24.48827 24.55494 24.91196 24.92311 24.93997 24.96197 24.98376 25.12757 25.32691 25.37568 25.39192 25.41314 25.77398 25.79928 26.02536 26.19412 27.05163 27.17124 28.07850 28.41414 36.10391 36.16590 36.31456 50.29816 50.33357 50.37986 216.02773 216.10512 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 45 Cl Cl O O O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.630308 -0.313557 -0.664252 -0.645718 -0.765949 -0.399804 -0.433771 -0.912803 1.353188 0.182175 -0.346842 -0.128917 0.322010 -0.601056 0.375841 0.088676 -0.231946 -0.332214 0.168928 0.568235 0.688106 0.418229 -0.172638 -0.030859 -0.600292 -0.643418 1.267035 0.158607 0.195473 0.218060 0.170628 0.174022 0.158577 0.162359 0.176883 0.183675 0.198578 0.158100 0.245357 0.243826 0.169093 0.169556 0.168736 0.169079 0.301313 1.00000 19.2347 -2.6192 0.5294 19.4194 -93.1682 -150.8217 -147.8420 -24.5169 13.2983 5.5144 37.4424 -20.2111 -17.2313 -24.5169 13.2983 5.5144 534.1400 -17.4576 -0.0615 109.2072 -100.6919 78.7720 56.3428 -4.7366 19.7064 -37.2396 -18363.7400 -2171.1862 -1053.9898 -790.6161 762.1821 -92.6581 -44.8602 -13.9757 25.4544 -3127.7078 -2846.2648 -534.4631 -8.1976 104.5719 -9.9067 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ07 APULGAR 2024-12-24T00:00:00.000 0 Single Point difenoconazole_RR CONF17 octanol 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-2045.4972456 RMSD=4.442e-09 Dipole=7.5933552,0.6415883,0.549486 Quadrupole=28.7481007,-11.4743496,-17.273751,11.8283151,15.7123255,-3.7683439 PG=C01 [X(C19H18Cl2N3O3)] 0 0.2780936386 0.8312017613 1.8615032334 0 -7.5706412159 0.1805923671 1.8560293412 0 3.2630427016 -0.0757623522 -1.5169040978 0 2.6839786073 1.4510795696 0.0538951495 0 -2.9426865797 -1.2177562948 -1.5410883655 0 4.4971381169 -0.5507761537 0.9371321733 0 4.973142577 0.5953659337 1.4779401453 0 6.6996425092 -0.6200350853 0.8919421143 0 2.4911184792 0.101565233 -0.3434783746 0 3.6718104387 1.2255268446 -2.0343715889 0 3.0707135629 -0.8126436485 0.750152011 0 2.8695854948 2.1914126431 -1.1655631034 0 1.0161894198 -0.2285055654 -0.6004708071 0 3.3952769323 1.3124991598 -3.5190341723 0 -0.0185221979 0.056414445 0.297757369 0 0.6554491317 -0.864515154 -1.7963149421 0 -1.3487229992 -0.2508804859 0.0239704392 0 -0.6583181046 -1.1867049097 -2.0956314105 0 -1.6638334599 -0.8726172248 -1.1819827394 0 5.5698611939 -1.2641657822 0.5885230093 0 6.3018602952 0.53075403 1.4364421874 0 -4.0058206613 -0.8684939914 -0.7088128738 0 -4.4734459539 -1.7948950937 0.2151205662 0 -4.6119477954 0.372848881 -0.8637202494 0 -5.5736789325 -1.4740582823 1.0074241079 0 -5.7114605783 0.699750629 -0.0737034975 0 -6.1763085658 -0.2292070634 0.8530001954 0 4.741869979 1.327842622 -1.8304144012 0 2.9831714501 -1.8536667122 0.4460350171 0 2.5647037261 -0.667203385 1.7024331586 0 3.4014042407 3.1105006078 -0.92515842 0 1.8976402479 2.4259839456 -1.6124982719 0 3.9502657349 0.5419887066 -4.0592689444 0 3.7143859607 2.289056565 -3.8955777335 0 2.3285162758 1.1902114179 -3.7218968325 0 1.4340743385 -1.101607966 -2.508087206 0 -2.1192378569 -0.0070997025 0.7419356364 0 -0.9176477488 -1.6737691773 -3.0276707848 0 5.4835629958 -2.2360920399 0.1287318975 0 6.9332790067 1.3241693232 1.8048197443 0 -3.9820645992 -2.7556287207 0.3107139581 0 -4.226649739 1.0734207024 -1.5947414542 0 -5.9533962026 -2.1842959997 1.7308376339 0 -6.1974552278 1.6610457848 -0.1823459938 0 4.3438591308 1.3485426421 1.7481591528