Gaussian 16 GINC-CIBELES2-323 PAULAPLA Optimization ipconazole_RSR CONF88 octanol EM64L-G16RevC.01 5-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 47 47 89 89 658 (5D, 7F) 6-311+G(d,p) 135 135 C1[X(C18H24ClN3O)] C1[X(C18H24ClN3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 309.66509999999977 0 1 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2616986/Gau-5492.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2616986/" chk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RSR/octanol/CONF88/op #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 ipconazole_RSR CONF88 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 46 47 35 16 14 14 14 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 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 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 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 -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 R49 1 2 2 3 3 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 17 18 18 19 19 20 20 21 21 22 23 6 35 4 12 17 22 17 22 7 8 12 9 11 24 10 13 25 10 26 27 28 29 14 15 30 31 32 16 33 34 36 37 38 39 40 41 18 19 42 20 43 21 44 23 45 23 46 47 1.7343 1.413 0.9635 1.335 1.4441 1.3353 1.3087 1.3112 1.3468 1.5426 1.5468 1.5423 1.5252 1.5399 1.0955 1.5494 1.5335 1.0944 1.5294 1.0915 1.0912 1.0914 1.0918 1.5284 1.5267 1.0972 1.0918 1.089 1.5029 1.091 1.0939 1.0901 1.0921 1.0918 1.0929 1.0922 1.0909 1.394 1.392 1.0792 1.3867 1.0842 1.3877 1.0821 1.386 1.0819 1.3851 1.0819 1.0791 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A83 A84 A85 A86 A87 A88 A89 A90 6 4 4 12 3 17 2 2 2 7 7 8 6 6 6 9 9 11 6 6 6 10 10 13 7 7 7 10 10 26 8 8 8 9 9 28 7 7 7 14 14 15 3 3 3 6 6 31 8 8 8 16 16 33 11 11 11 36 36 37 11 11 11 39 39 40 13 13 18 3 3 5 16 16 20 16 16 21 18 18 23 19 19 23 4 4 5 1 1 20 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 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 35 12 17 17 22 22 7 8 12 8 12 12 9 11 24 11 24 24 10 13 25 13 25 25 10 26 27 26 27 27 9 28 29 28 29 29 14 15 30 15 30 30 6 31 32 31 32 32 16 33 34 33 34 34 36 37 38 37 38 38 39 40 41 40 41 41 18 19 19 5 42 42 20 43 43 21 44 44 23 45 45 23 46 46 5 47 47 20 21 21 109.1977 122.0857 109.5611 128.3507 102.8205 102.4679 111.8406 107.5259 106.2843 102.9092 114.0082 114.2249 102.5892 117.4458 105.7791 116.7697 106.5631 106.7767 105.5073 116.3161 107.6511 111.404 108.1603 107.5103 103.5232 110.7479 112.6631 110.25 112.6127 107.088 106.3649 109.928 111.6489 110.6592 111.7831 106.5068 114.8029 109.8418 108.4157 109.3158 107.7021 106.4072 115.8856 107.2782 107.3037 109.7194 109.5673 106.6727 114.9645 109.9361 106.7854 110.205 108.4791 106.0244 113.8361 111.5072 110.1038 107.0441 107.0361 106.9765 111.3168 111.3634 111.0469 107.3215 107.9114 107.6979 120.2231 121.8152 117.9566 110.3156 122.8961 126.783 121.5835 119.7556 118.6603 121.3761 119.7931 118.8305 119.0066 120.2494 120.7434 119.2379 120.1492 120.6127 114.8333 121.7929 123.3734 119.547 119.6208 120.831 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 35 35 35 12 17 4 4 4 17 17 17 4 4 12 12 3 3 22 22 17 17 2 2 2 8 8 8 12 12 12 2 2 2 7 7 7 12 12 12 2 2 2 7 7 7 8 8 8 6 6 6 11 11 11 24 24 24 6 6 6 9 9 9 24 24 24 6 6 6 13 13 13 25 25 25 6 6 6 10 10 10 25 25 25 7 7 7 26 26 26 27 27 27 7 7 7 15 15 15 30 30 30 7 7 7 14 14 14 30 30 30 8 8 33 33 34 34 13 13 19 19 13 13 18 18 16 16 43 43 16 16 44 44 18 18 45 45 19 19 46 46 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 6 6 6 4 4 12 12 12 12 12 12 17 17 17 17 22 22 17 17 22 22 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 7 8 12 22 22 6 31 32 6 31 32 5 42 5 42 5 47 3 42 4 47 9 11 24 9 11 24 9 11 24 10 13 25 10 13 25 10 13 25 3 31 32 3 31 32 3 31 32 10 26 27 10 26 27 10 26 27 14 15 30 14 15 30 14 15 30 9 28 29 9 28 29 9 28 29 16 33 34 16 33 34 16 33 34 8 28 29 8 28 29 8 28 29 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 18 19 18 19 18 19 20 43 20 43 21 44 21 44 23 45 23 45 23 46 23 46 1 21 1 21 1 20 1 20 66.2192 178.4889 -58.7915 -179.8766 -0.4012 -78.4603 44.4761 158.782 102.17 -134.8936 -20.5877 0.3468 -178.8763 179.7801 0.5569 0.34 -179.8963 -0.1273 179.0583 -0.1413 -179.9009 73.3054 -56.1903 -175.1861 -41.8261 -171.3218 69.6824 -166.0834 64.4209 -54.5749 -92.6347 31.4035 152.0423 25.5706 149.6088 -89.7524 149.6851 -86.2767 34.3621 -179.9854 58.3708 -58.4281 56.3457 -65.2981 177.9031 -61.5966 176.7596 59.9608 42.0095 -76.1407 163.946 171.922 53.7718 -66.1415 -68.9133 172.9365 53.0232 86.4637 -149.8848 -33.9949 -36.0221 87.6294 -156.4806 -155.0719 -31.4204 84.4695 -0.0148 -119.8553 122.1712 -127.0935 113.066 -4.9075 114.9578 -4.8827 -122.8562 64.474 -60.5642 -175.154 -174.5798 60.3821 -54.2077 -56.2401 178.7218 64.132 -25.9297 93.4349 -148.0306 92.5659 -148.0695 -29.535 -147.8999 -28.5353 89.9992 -53.4026 67.8302 -173.5872 -177.3337 -56.1008 62.4818 67.4486 -171.3186 -52.736 -59.9488 -179.6726 60.3088 66.8533 -52.8704 -172.8891 -177.101 63.1753 -56.8434 74.0914 -105.0681 -161.0109 19.8295 -45.3445 135.4959 -178.2628 2.0149 0.9287 -178.7937 178.5794 -1.1961 -0.5984 179.6261 -0.4241 179.8618 179.3012 -0.4128 -0.2259 179.9257 179.5517 -0.2967 179.9676 -0.4367 -0.3199 179.2759 -179.6487 0.7558 0.199 -179.3965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 681 A 658 A 1037 681 2174.5885913533 47 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= 658 RedAO= T EigKep= 1.08D-06 NBF= 658 NBsUse= 657 1.00D-06 EigRej= 7.66D-07 NBFU= 657 Berny optimization. local minimum Step number 16 out of a maximum of 282 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00071 0.00284 0.00389 0.00414 0.00448 0.00545 0.00665 0.00768 0.01054 0.01422 0.01698 0.01802 0.02201 0.02224 0.02244 0.02266 0.02268 0.02269 0.02277 0.02307 0.02379 0.02402 0.02641 0.02720 0.03100 0.03488 0.03708 0.03870 0.03949 0.04153 0.04465 0.04647 0.04974 0.05053 0.05198 0.05253 0.05271 0.05307 0.05453 0.05473 0.05531 0.05584 0.05635 0.05833 0.05917 0.06246 0.06575 0.06998 0.07326 0.07411 0.08649 0.09805 0.10068 0.10428 0.13244 0.13294 0.14161 0.15143 0.15772 0.15931 0.15980 0.15999 0.15999 0.16001 0.16003 0.16010 0.16020 0.16032 0.16095 0.16165 0.16647 0.17371 0.17643 0.18081 0.19686 0.20573 0.21980 0.22143 0.23216 0.23479 0.24435 0.24784 0.24998 0.25473 0.26002 0.26428 0.26828 0.27861 0.28650 0.28816 0.29119 0.29355 0.29601 0.30591 0.31707 0.31997 0.33285 0.34051 0.34315 0.34386 0.34478 0.34503 0.34579 0.34585 0.34606 0.34623 0.34647 0.34663 0.34678 0.34729 0.34838 0.34940 0.35198 0.35435 0.35504 0.35760 0.35774 0.35834 0.36149 0.36251 0.39762 0.40264 0.41912 0.43165 0.43364 0.47015 0.47500 0.48037 0.49040 0.50169 0.52896 0.55124 0.56141 0.60430 0.63320 -1.41308495e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 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 A83 A84 A85 A86 A87 A88 A89 A90 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 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0.00007 0.00024 0.00021 0.00018 0.00006 0.00005 0.00004 0.00018 0.00017 0.00016 0.00007 0.00006 0.00006 0.00035 0.00039 0.00033 0.00037 0.00030 0.00034 -0.00009 0.00008 -0.00013 0.00004 0.00003 0.00003 0.00007 0.00007 0.00013 0.00009 -0.00004 -0.00007 -0.00000 0.00003 -0.00001 0.00003 -0.00003 -0.00006 0.00001 -0.00002 -0.00004 -0.00000 -0.00007 -0.00004 3.34486 2.72196 1.82294 2.57115 2.75504 2.54227 2.49751 2.50642 2.57278 2.93133 2.93747 2.92578 2.90170 2.92644 2.07094 2.94547 2.91651 2.06622 2.91118 2.06381 2.06439 2.06595 2.06543 2.90655 2.90371 2.07218 2.06182 2.05534 2.85467 2.06306 2.06939 2.06424 2.06812 2.06860 2.07045 2.06911 2.06647 2.64623 2.64284 2.03785 2.63259 2.05111 2.63536 2.04877 2.62903 2.04679 2.62689 2.04680 2.04013 1.89994 2.12835 1.90873 2.24609 1.79575 1.79520 1.95385 1.87472 1.84130 1.79563 1.99647 2.00157 1.79324 2.05682 1.82655 2.03966 1.86877 1.86117 1.83852 2.03694 1.86131 1.94774 1.89120 1.88225 1.81967 1.91995 1.96110 1.91651 1.97036 1.87627 1.85959 1.91720 1.93825 1.94055 1.94254 1.86668 2.00695 1.91899 1.87840 1.90749 1.87949 1.86692 2.01994 1.86895 1.87347 1.90778 1.90541 1.88373 2.01411 1.90383 1.86201 1.92086 1.89128 1.86527 1.97908 1.93912 1.91736 1.87167 1.87866 1.87383 1.93376 1.93790 1.94203 1.87807 1.88570 1.88400 2.09889 2.12273 2.06146 1.92555 2.14094 2.21666 2.12093 2.08715 2.07508 2.11844 2.08633 2.07831 2.07214 2.10709 2.10396 2.07463 2.10504 2.10351 1.99952 2.12725 2.15640 2.08175 2.08286 2.11856 1.09804 3.05679 -1.08383 3.14020 -0.00572 -1.45346 0.67843 2.69745 1.69336 -2.45793 -0.43891 0.00605 -3.12725 -3.14025 0.00964 0.00370 3.13877 -0.00351 3.12934 -0.00024 -3.13518 1.27391 -0.99589 -3.05919 -0.73379 -3.00359 1.21629 -2.91600 1.09738 -0.96591 -1.56796 0.60360 2.70781 0.49615 2.66771 -1.51127 2.67503 -1.43660 0.66761 3.13014 1.01904 -1.03785 0.97508 -1.13603 3.09027 -1.09383 3.07825 1.02136 0.68961 -1.36439 2.82916 2.96986 0.91586 -1.17377 -1.22894 3.00025 0.91061 1.47950 -2.64218 -0.61462 -0.67041 1.49109 -2.76454 -2.75886 -0.59736 1.43020 -0.07663 -2.18033 2.04149 -2.30327 1.87621 -0.18515 1.91004 -0.19367 -2.25503 1.19695 -0.97546 -2.98444 -2.97131 1.13945 -0.86952 -0.89610 -3.06852 1.20569 -0.37892 1.70971 -2.49430 1.67744 -2.51711 -0.43794 -2.51240 -0.42376 1.65540 -0.91344 1.19610 -3.01624 -3.08101 -0.97147 1.09937 1.18009 -2.99356 -0.92271 -1.06362 3.13360 1.03467 1.15470 -0.93126 -3.03020 -3.09838 1.09884 -1.00010 1.30941 -1.81640 -2.81025 0.34712 -0.77634 2.38103 -3.10702 0.02898 0.01934 -3.12785 3.10800 -0.01763 -0.01814 3.13942 -0.00514 3.13707 -3.14118 0.00103 0.00282 -3.13622 3.12852 -0.01052 3.13557 -0.01098 -0.00664 3.13000 -3.13442 0.01213 0.00462 -3.13201 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000007 0.001300 0.000355 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.027518e-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 R49 1 2 2 3 3 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 17 18 18 19 19 20 20 21 21 22 23 6 35 4 12 17 22 17 22 7 8 12 9 11 24 10 13 25 10 26 27 28 29 14 15 30 31 32 16 33 34 36 37 38 39 40 41 18 19 42 20 43 21 44 23 45 23 46 47 1.77 1.4404 0.9647 1.3606 1.4579 1.3453 1.3216 1.3263 1.3615 1.5512 1.5545 1.5482 1.5355 1.5486 1.0959 1.5587 1.5434 1.0934 1.5405 1.0921 1.0924 1.0933 1.093 1.5381 1.5366 1.0965 1.091 1.0876 1.5106 1.0917 1.0951 1.0924 1.0944 1.0947 1.0956 1.0949 1.0935 1.4003 1.3985 1.0784 1.3931 1.0854 1.3946 1.0842 1.3912 1.0831 1.3901 1.0831 1.0796 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A83 A84 A85 A86 A87 A88 A89 A90 6 4 4 12 3 17 2 2 2 7 7 8 6 6 6 9 9 11 6 6 6 10 10 13 7 7 7 10 10 26 8 8 8 9 9 28 7 7 7 14 14 15 3 3 3 6 6 31 8 8 8 16 16 33 11 11 11 36 36 37 11 11 11 39 39 40 13 13 18 3 3 5 16 16 20 16 16 21 18 18 23 19 19 23 4 4 5 1 1 20 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 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 35 12 17 17 22 22 7 8 12 8 12 12 9 11 24 11 24 24 10 13 25 13 25 25 10 26 27 26 27 27 9 28 29 28 29 29 14 15 30 15 30 30 6 31 32 31 32 32 16 33 34 33 34 34 36 37 38 37 38 38 39 40 41 40 41 41 18 19 19 5 42 42 20 43 43 21 44 44 23 45 45 23 46 46 5 47 47 20 21 21 108.8619 121.9405 109.3645 128.6945 102.8865 102.8569 111.9477 107.4247 105.4959 102.8792 114.3842 114.6827 102.7405 117.8514 104.6511 116.8579 107.0798 106.6395 105.3396 116.7084 106.6442 111.6026 108.3541 107.8438 104.2568 110.0003 112.366 109.8084 112.8938 107.5055 106.5449 109.8435 111.0561 111.1804 111.3037 106.9564 114.9854 109.9488 107.6235 109.2905 107.6904 106.9706 115.7373 107.0785 107.3438 109.3069 109.1687 107.9336 115.3932 109.0844 106.6861 110.0599 108.363 106.872 113.3931 111.1052 109.8559 107.2383 107.6374 107.3637 110.7953 111.032 111.2708 107.6063 108.0431 107.9456 120.254 121.6282 118.1118 110.3251 122.6683 127.0048 121.5214 119.5845 118.8934 121.3775 119.5388 119.0775 118.7245 120.7286 120.5469 118.868 120.6112 120.5207 114.5657 121.8813 123.5519 119.275 119.3398 121.3846 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 35 35 35 12 17 4 4 4 17 17 17 4 4 12 12 3 3 22 22 17 17 2 2 2 8 8 8 12 12 12 2 2 2 7 7 7 12 12 12 2 2 2 7 7 7 8 8 8 6 6 6 11 11 11 24 24 24 6 6 6 9 9 9 24 24 24 6 6 6 13 13 13 25 25 25 6 6 6 10 10 10 25 25 25 7 7 7 26 26 26 27 27 27 7 7 7 15 15 15 30 30 30 7 7 7 14 14 14 30 30 30 8 8 33 33 34 34 13 13 19 19 13 13 18 18 16 16 43 43 16 16 44 44 18 18 45 45 19 19 46 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 6 6 6 4 4 12 12 12 12 12 12 17 17 17 17 22 22 17 17 22 22 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 7 8 12 22 22 6 31 32 6 31 32 5 42 5 42 5 47 3 42 4 47 9 11 24 9 11 24 9 11 24 10 13 25 10 13 25 10 13 25 3 31 32 3 31 32 3 31 32 10 26 27 10 26 27 10 26 27 14 15 30 14 15 30 14 15 30 9 28 29 9 28 29 9 28 29 16 33 34 16 33 34 16 33 34 8 28 29 8 28 29 8 28 29 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 18 19 18 19 18 19 20 43 20 43 21 44 21 44 23 45 23 45 23 46 23 46 1 21 1 21 1 20 1 62.8819 175.1131 -62.1214 179.9067 -0.3392 -83.2913 38.8548 154.5391 97.0059 -140.848 -25.1637 0.3701 -179.174 -179.8973 0.5587 0.208 179.8431 -0.2253 179.2941 0.0041 -179.6241 72.9941 -57.047 -175.2689 -42.0504 -172.0914 69.6867 -167.0777 62.8813 -55.3406 -89.8498 34.5788 155.1384 28.419 152.8476 -86.5928 153.2513 -82.3201 38.2395 179.3343 58.3811 -59.4715 55.8631 -65.0901 177.0573 -62.6695 176.3773 58.5247 39.5338 -78.1486 162.1216 170.18 52.4977 -67.2321 -70.3889 171.9288 52.199 84.7738 -151.3867 -35.2124 -38.399 85.4405 -158.3852 -158.0655 -34.226 81.9483 -4.369 -124.8936 116.9959 -131.9501 107.5253 -10.5851 109.4553 -11.0693 -129.1797 68.5919 -55.8797 -170.9873 -170.2276 65.3008 -49.8068 -51.3289 -175.8005 69.0918 -21.7374 97.9242 -142.9445 96.0771 -144.2614 -25.13 -143.9787 -24.3172 94.8142 -52.3487 68.5201 -172.8272 -176.5359 -55.6671 62.9855 67.6005 -171.5307 -52.878 -60.9441 179.5397 59.2797 66.1494 -53.3668 -173.6268 -177.5284 62.9554 -57.3046 75.0039 -104.0943 -161.0345 19.8673 -44.4982 136.4036 -178.0139 1.6559 1.1155 -179.2147 178.0739 -1.0118 -1.043 179.8714 -0.3018 179.7353 -179.9737 0.0633 0.1614 -179.6944 179.2511 -0.6046 179.6561 -0.626 -0.3808 179.3371 -179.587 0.6952 0.2688 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0613637963 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 0 0 309.66509999999977 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.848921 0.000000 6.386173 3.694759 0.000000 7.622949 4.460056 1.335020 0.000000 6.896518 5.767304 2.172088 2.237715 0.000000 6.887975 1.412968 2.531565 3.250590 4.505915 0.000000 8.376045 2.449028 3.080017 3.166478 4.829453 1.542569 0.000000 6.790914 2.388609 3.133040 3.983653 4.587302 1.546817 2.416256 0.000000 9.079616 2.928701 4.335443 4.516822 5.880803 2.393998 1.525166 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1.087622 3.148368 5.127860 5.428945 2.679779 2.662367 3.265109 2.668530 3.749666 3.238174 4.126693 3.716721 3.711140 2.888181 4.905824 5.503053 4.898307 4.919790 3.763102 1.761841 0.000000 6.545110 2.466602 4.837636 5.936306 6.433835 2.853100 3.992965 2.162308 3.712416 2.834868 5.163797 3.824749 1.091709 5.367767 6.470279 2.145966 5.228629 3.401808 2.651253 4.570486 4.037264 6.737767 4.802230 4.595823 3.047331 3.615142 4.719842 3.693392 2.545069 5.383108 4.544526 3.560839 0.000000 6.511218 3.797057 4.915095 6.016007 5.968980 3.527241 4.486212 2.133465 4.074553 2.674169 5.927747 4.374267 1.095068 6.431862 6.984634 2.126846 4.906759 2.703598 3.315680 4.058360 4.493512 6.509062 4.769910 4.720985 2.492548 4.352436 4.877693 3.032554 2.439167 6.228180 5.336053 4.131837 1.756403 0.000000 7.520250 0.964653 3.917187 4.532626 6.093042 1.975795 2.672912 3.263375 3.391498 3.906981 2.767062 2.544949 3.750265 2.777883 4.300613 4.223946 5.039082 5.387160 4.043818 6.207678 5.073895 5.769522 6.053062 3.602197 4.052148 3.115436 4.361491 4.885337 4.282757 2.585776 2.337494 2.890121 3.392242 4.759128 0.000000 9.583208 2.615805 5.230504 5.405634 7.296625 3.244232 2.855046 4.405359 3.162413 4.326597 2.212013 4.142709 5.170503 1.092351 3.486916 6.013977 6.466507 7.165575 6.005386 8.127171 7.115410 6.677569 8.084487 3.886732 5.235281 2.544038 3.767428 5.244917 4.635198 2.571230 3.796329 4.786987 4.705589 5.987679 2.070072 0.000000 10.881276 3.882707 5.823318 5.703838 7.624282 4.014004 2.941375 4.919115 2.846744 4.334812 2.185300 5.072087 5.960047 1.094390 2.725417 7.031269 7.018967 8.052295 7.302909 9.142359 8.484097 6.856659 9.315429 3.754736 5.628865 2.362683 2.908496 5.013767 4.702808 3.061949 4.850986 5.908181 5.628881 6.577875 3.580731 1.760529 0.000000 10.726152 4.105999 5.726571 5.480759 7.628014 4.354063 3.531555 5.646274 4.100035 5.498743 2.169706 4.935684 6.656154 1.094653 2.766076 7.433274 7.045393 8.455791 7.447612 9.352694 8.443755 6.730402 9.327302 4.285421 6.278620 3.737076 4.345990 6.230528 5.989888 2.425810 4.349079 5.765617 6.338066 7.466873 3.427533 1.765247 1.763802 0.000000 11.118201 4.989304 5.114018 4.502752 6.334864 4.313917 2.782338 5.062933 3.103870 4.470313 2.181018 5.039446 6.502053 2.806561 1.095627 7.481388 6.163056 8.129720 8.049712 9.185817 9.115823 5.357338 9.618952 2.766446 5.295408 3.525363 2.617399 4.644341 5.252248 3.055865 4.947187 6.087696 6.603176 6.999735 4.840021 3.796674 2.578698 3.208084 0.000000 11.180324 5.257604 5.211097 4.423581 6.563488 4.763813 3.489937 5.907716 4.316882 5.691114 2.183462 5.079909 7.281895 2.706188 1.094920 8.027628 6.413380 8.720616 8.343242 9.602276 9.258817 5.408960 9.832451 3.579813 6.145371 4.556229 4.152701 6.030781 6.495587 2.496066 4.620318 6.131852 7.326247 7.973711 4.802382 3.748611 2.972468 2.513005 1.767756 0.000000 10.196034 4.968998 3.933854 3.012898 4.966420 4.031343 2.775134 4.952696 3.794990 4.860367 2.185401 4.204896 6.442665 3.470827 1.093525 7.111210 4.972176 7.575577 7.631376 8.444840 8.496874 3.823360 8.854831 2.341490 4.916079 4.431373 3.642321 4.980918 5.836979 2.461970 4.031481 5.291045 6.737567 7.048722 4.766750 4.353544 3.766672 3.738058 1.771546 1.769879 0.000000 4.843860 4.754520 2.130490 3.234124 2.154959 3.723770 4.673299 3.522310 5.553493 4.868559 5.711376 2.848177 3.918718 6.945081 6.423970 3.272620 1.078381 2.691457 3.959118 2.952616 4.151637 3.159163 3.689689 4.242807 2.722268 6.278356 6.241434 4.919983 5.622334 5.386757 3.727538 2.580888 4.845918 4.395084 5.232439 6.859396 7.549965 7.654807 6.943902 7.276953 5.897702 0.000000 4.874392 5.059340 4.307228 5.499310 4.566612 4.364969 5.466224 3.244160 5.638855 4.351480 6.869123 4.358532 2.721551 7.787746 7.765355 2.154027 3.627364 1.085403 3.387623 2.140099 3.870275 5.554971 3.376162 5.286822 2.696625 6.218208 6.372873 4.338910 4.628295 6.872790 5.418064 3.870815 3.741403 2.556340 5.883254 7.482300 8.151103 8.715814 7.989822 8.755484 7.480956 2.750660 0.000000 4.876576 2.934656 4.906757 6.143480 6.599153 3.645059 5.134683 3.701862 5.475487 4.910345 5.932036 3.721323 2.746788 6.153015 7.382613 2.150895 5.273997 3.386490 1.084169 3.872251 2.142390 6.981440 3.377562 5.727995 4.289282 5.343248 6.561871 5.756939 4.891197 5.695519 4.158370 2.932306 2.425985 3.623535 3.452303 5.348914 6.767437 6.871001 7.836426 8.063010 7.572872 4.750432 4.288871 0.000000 2.873004 6.520475 5.210664 6.416295 5.084400 5.978196 7.255732 5.299512 7.756395 6.640095 8.442938 5.380869 4.681717 9.417647 9.378501 3.419025 4.268981 2.157740 3.871227 1.083113 3.405533 6.285586 2.154140 7.052321 4.745691 8.287733 8.559603 6.713064 6.960222 8.156787 6.247959 4.580189 5.520632 4.775180 7.168076 9.052251 9.979629 10.206304 9.811464 10.259851 8.981931 3.200367 2.471058 4.955350 0.000000 2.872909 5.054129 5.725162 6.986169 6.978202 5.479325 7.015169 5.595400 7.642781 7.022780 7.705746 4.885577 4.696807 8.121844 9.071535 3.416488 5.743817 3.868030 2.157843 3.405550 1.083122 7.586589 2.152840 7.396243 5.806531 7.655794 8.706351 7.710845 7.139522 7.199099 5.199902 3.825489 4.726947 5.422177 5.357516 7.389145 8.889054 8.688054 9.694061 9.682965 9.067254 5.032814 4.953376 2.473070 4.298259 0.000000 8.616133 6.575122 3.138551 2.102243 2.154950 5.275978 4.994291 5.735649 6.183463 6.348293 5.260993 4.490160 6.977852 6.790112 4.927589 6.976294 3.144137 6.731752 7.599364 7.119528 7.953988 1.079583 7.712344 4.065874 5.001449 7.099617 6.302369 6.134717 7.427473 4.936713 4.669657 5.171213 7.735429 7.474050 6.620862 7.317994 7.314474 7.144110 5.516116 5.489875 3.897639 4.173416 6.526094 8.041244 7.226247 8.630593 0.000000 C18H24ClN3O 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 0 0 309.66509999999977 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3936918 0.1472931 0.1266294 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= 678 678 678 678 678 MxSgAt= 47 MxSgA2= 47. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2160.7986121182 47 47 47 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 -0.0609839985 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2137.6793162133 47 47 47 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 -0.0593635200 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2159.6019792732 47 47 47 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 -0.0609206732 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2156.4378052578 47 47 47 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 -0.0607079462 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2160.2444425431 47 47 47 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 -0.0610539592 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2158.5300617445 47 47 47 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 -0.0608837992 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2159.0584633150 47 47 47 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 -0.0609101175 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2159.7252719550 47 47 47 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 -0.0609671532 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2159.2602394419 47 47 47 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 -0.0609410413 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2158.9862389205 47 47 47 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 -0.0609121403 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2159.1632344707 47 47 47 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 -0.0609278864 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2158.8365534839 47 47 47 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 -0.0608965873 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2158.9408127234 47 47 47 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 -0.0609071189 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2159.0235489988 47 47 47 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 -0.0609151382 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2158.9480633509 47 47 47 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 -0.0609074272 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 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= 658 RedAO= T EigKep= 1.15D-06 NBF= 658 NBsUse= 657 1.00D-06 EigRej= 7.70D-07 NBFU= 657 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= 678 677 678 678 678 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1399.75578561485 -1400.01763461866 -0.261849003811 -1400.36892001430 -0.351285395636 -1400.38806881841 -0.019148804110 -1400.39869392683 -0.010625108416 -1400.39912461580 -0.000430688975 -1400.39918430941 -0.000059693602 -1400.39918768426 -0.000003374853 -1400.39918793274 -0.000000248480 -1400.39918798209 -0.000000049350 -1400.39918798426 -0.000000002176 -1400.39918798461 -0.000000000344 -1400.39918798478 -0.000000000172 -1400.39918798470 0.000000000080 -1400.39918798466 0.000000000040 -1400.39918798 15 1.395728311471e+03 -7.627859352711e+03 2.657211039875e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245781245 LenY= 4245316803 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. -8.30530684e-01 -1.30540849e+00 -2.01474430e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 17 8 7 7 7 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 1 1 1 1 1 1 0.013802617 -0.002606747 0.006459061 -0.000797643 0.011141055 0.009086819 0.003958920 0.011094309 0.003008635 -0.016397972 -0.005363800 0.007853135 0.007925175 -0.009728304 -0.009585969 0.002140686 -0.009554713 -0.006603700 -0.002179510 -0.003100403 -0.000119429 0.002320748 -0.000961166 -0.004344357 -0.004909836 0.001814508 -0.001877657 -0.001291274 0.002144331 -0.004904659 0.000967405 -0.001353325 0.002417586 0.003492032 0.004286416 0.006970508 0.000473010 0.003781952 -0.001653765 -0.002308031 0.003424449 0.002872523 -0.002170985 -0.004016846 -0.000784923 -0.001201972 0.000849593 -0.001233019 0.013609336 0.012189389 -0.001930961 -0.000387050 -0.001636484 -0.004368990 -0.002416899 0.003038814 0.002153644 0.002417252 -0.002721145 -0.003590865 -0.000022144 0.002181657 0.004922033 -0.005887473 -0.016296761 -0.004058090 -0.006987385 0.001093260 -0.003177240 0.001078781 0.000420655 0.000576191 -0.000007200 -0.000052396 0.001495404 0.000636427 0.000527518 0.000877647 -0.001031664 -0.000709696 -0.000247931 0.000002004 -0.001219747 -0.001173761 0.000186903 0.001107898 0.000105105 0.000966877 0.000752822 -0.000358571 -0.001711014 0.000132040 0.000023030 -0.000437835 0.000770184 -0.001296023 -0.000950831 -0.000453042 0.001645634 0.000302748 -0.000155744 -0.001267254 -0.000839492 0.000399671 0.001895579 0.001798022 0.001159670 -0.000246812 -0.000974322 0.000103488 -0.001544344 -0.000900665 -0.001296185 0.001692665 -0.000954169 0.001059338 -0.001544507 -0.001027153 -0.000336187 0.001784930 0.000790210 -0.001377930 -0.000789509 -0.000799398 0.000520420 0.000203949 -0.000737836 -0.000431947 -0.000633970 -0.001273626 0.000311974 0.000290382 0.001178181 -0.000479795 -0.000043500 0.000829491 0.000152401 0.000971388 -0.000273447 -0.000605449 0.000073958 0.016397972 0.004186068 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1400.40271886426 -1400.40272426540 -0.000005401140 -1400.40272427800 -0.000000012601 -1400.40272433292 -0.000000054919 -1400.40272433409 -0.000000001172 -1400.40272433482 -0.000000000725 -1400.40272433495 -0.000000000136 -1400.40272433490 0.000000000056 -1400.40272433479 0.000000000110 -1400.40272433 9 1.395092739162e+03 -7.596075586754e+03 2.641698845091e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245781245 LenY= 4245316803 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) PT210361S Sun Sep 5 20:10:18 2021 -1.02853798e+00 -1.36100078e+00 -1.93520164e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1400.4027243 5.037E-9 1.246E-5 -5.5138044,-5.8189197,11.3327241,0.9187958,-2.4507027,-1.5619904 C01 [X(C18H24Cl1N3O1)] -1.3276455 1.0692844 0.2040877 0.000018501 -0.000003186 0.000015278 0.000002521 0.000028436 -0.000039136 0.000005943 0.000013305 0.000018717 0.000014971 -0.000010517 -0.000030878 0.000020325 -0.000020499 0.000048941 -0.000010324 -0.000042242 -0.000013430 0.000010992 0.000019834 -0.000015709 0.000005532 -0.000002348 0.000036614 0.000002184 -0.000001516 0.000007518 0.000011174 -0.000002665 -0.000006545 0.000004320 -0.000004015 0.000003398 0.000018147 -0.000000735 -0.000006566 0.000003695 -0.000020479 0.000013040 0.000001845 0.000007583 0.000010574 0.000001391 0.000002381 0.000006715 0.000015891 -0.000007281 -0.000023536 -0.000041038 0.000016991 -0.000019785 -0.000016911 -0.000007174 0.000006817 -0.000018464 0.000007674 0.000009684 0.000011958 0.000001640 0.000005087 0.000003538 0.000009390 0.000011245 -0.000016987 0.000008259 0.000002399 -0.000014507 -0.000004230 -0.000006919 -0.000015607 0.000006356 -0.000005298 0.000004502 -0.000000585 -0.000001498 -0.000006098 -0.000004451 -0.000015762 -0.000004856 -0.000006428 -0.000006074 0.000000233 0.000001388 -0.000010748 0.000001472 -0.000001285 -0.000009417 -0.000007505 0.000002827 0.000002924 -0.000001912 0.000008924 0.000020640 0.000016277 0.000008091 0.000011817 -0.000004023 0.000003923 0.000002896 0.000006581 0.000001926 -0.000010541 0.000003680 -0.000006199 0.000002499 -0.000001399 0.000003631 -0.000005328 -0.000006939 0.000002860 -0.000011891 -0.000006711 0.000003153 -0.000004109 -0.000004820 -0.000001152 -0.000008703 -0.000007372 0.000000139 -0.000000753 0.000004185 -0.000001621 -0.000001526 -0.000002487 -0.000002335 0.000006631 0.000005684 -0.000000659 0.000001581 -0.000000156 -0.000000028 -0.000004817 0.000000185 -0.000003942 0.000003161 -0.000005975 0.000003170 0.000003266 -0.000001635 -0.000006312 0.000007527 309.66509999999977 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-CIBELES2-323 PAULAPLA Optimization ipconazole_RSR CONF88 octanol EM64L-G16RevC.01 135 C1[X(C18H24ClN3O)] 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 0 0 309.66509999999977 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization ipconazole_RSR CONF88 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 46 47 35 16 14 14 14 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 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 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 1 1 1 1 1 1 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RSR/octanol/CONF88/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 R49 1 2 2 3 3 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 17 18 18 19 19 20 20 21 21 22 23 6 35 4 12 17 22 17 22 7 8 12 9 11 24 10 13 25 10 26 27 28 29 14 15 30 31 32 16 33 34 36 37 38 39 40 41 18 19 42 20 43 21 44 23 45 23 46 47 1.77 1.4404 0.9647 1.3606 1.4579 1.3453 1.3216 1.3263 1.3615 1.5512 1.5545 1.5482 1.5355 1.5486 1.0959 1.5587 1.5434 1.0934 1.5405 1.0921 1.0924 1.0933 1.093 1.5381 1.5366 1.0965 1.091 1.0876 1.5106 1.0917 1.0951 1.0924 1.0944 1.0947 1.0956 1.0949 1.0935 1.4003 1.3985 1.0784 1.3931 1.0854 1.3946 1.0842 1.3912 1.0831 1.3901 1.0831 1.0796 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A83 A84 A85 A86 A87 A88 A89 A90 6 4 4 12 3 17 2 2 2 7 7 8 6 6 6 9 9 11 6 6 6 10 10 13 7 7 7 10 10 26 8 8 8 9 9 28 7 7 7 14 14 15 3 3 3 6 6 31 8 8 8 16 16 33 11 11 11 36 36 37 11 11 11 39 39 40 13 13 18 3 3 5 16 16 20 16 16 21 18 18 23 19 19 23 4 4 5 1 1 20 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 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 35 12 17 17 22 22 7 8 12 8 12 12 9 11 24 11 24 24 10 13 25 13 25 25 10 26 27 26 27 27 9 28 29 28 29 29 14 15 30 15 30 30 6 31 32 31 32 32 16 33 34 33 34 34 36 37 38 37 38 38 39 40 41 40 41 41 18 19 19 5 42 42 20 43 43 21 44 44 23 45 45 23 46 46 5 47 47 20 21 21 108.8619 121.9405 109.3645 128.6945 102.8865 102.8569 111.9477 107.4247 105.4959 102.8792 114.3842 114.6827 102.7405 117.8514 104.6511 116.8579 107.0798 106.6395 105.3396 116.7084 106.6442 111.6026 108.3541 107.8438 104.2568 110.0003 112.366 109.8084 112.8938 107.5055 106.5449 109.8435 111.0561 111.1804 111.3037 106.9564 114.9854 109.9488 107.6235 109.2905 107.6904 106.9706 115.7373 107.0785 107.3438 109.3069 109.1687 107.9336 115.3932 109.0844 106.6861 110.0599 108.363 106.872 113.3931 111.1052 109.8559 107.2383 107.6374 107.3637 110.7953 111.032 111.2708 107.6063 108.0431 107.9456 120.254 121.6282 118.1118 110.3251 122.6683 127.0048 121.5214 119.5845 118.8934 121.3775 119.5388 119.0775 118.7245 120.7286 120.5469 118.868 120.6112 120.5207 114.5657 121.8813 123.5519 119.275 119.3398 121.3846 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 35 35 35 12 17 4 4 4 17 17 17 4 4 12 12 3 3 22 22 17 17 2 2 2 8 8 8 12 12 12 2 2 2 7 7 7 12 12 12 2 2 2 7 7 7 8 8 8 6 6 6 11 11 11 24 24 24 6 6 6 9 9 9 24 24 24 6 6 6 13 13 13 25 25 25 6 6 6 10 10 10 25 25 25 7 7 7 26 26 26 27 27 27 7 7 7 15 15 15 30 30 30 7 7 7 14 14 14 30 30 30 8 8 33 33 34 34 13 13 19 19 13 13 18 18 16 16 43 43 16 16 44 44 18 18 45 45 19 19 46 46 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 6 6 6 4 4 12 12 12 12 12 12 17 17 17 17 22 22 17 17 22 22 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 7 8 12 22 22 6 31 32 6 31 32 5 42 5 42 5 47 3 42 4 47 9 11 24 9 11 24 9 11 24 10 13 25 10 13 25 10 13 25 3 31 32 3 31 32 3 31 32 10 26 27 10 26 27 10 26 27 14 15 30 14 15 30 14 15 30 9 28 29 9 28 29 9 28 29 16 33 34 16 33 34 16 33 34 8 28 29 8 28 29 8 28 29 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 18 19 18 19 18 19 20 43 20 43 21 44 21 44 23 45 23 45 23 46 23 46 1 21 1 21 1 20 1 20 62.8819 175.1131 -62.1214 179.9067 -0.3392 -83.2913 38.8548 154.5391 97.0059 -140.848 -25.1637 0.3701 -179.174 -179.8973 0.5587 0.208 179.8431 -0.2253 179.2941 0.0041 -179.6241 72.9941 -57.047 -175.2689 -42.0504 -172.0914 69.6867 -167.0777 62.8813 -55.3406 -89.8498 34.5788 155.1384 28.419 152.8476 -86.5928 153.2513 -82.3201 38.2395 179.3343 58.3811 -59.4715 55.8631 -65.0901 177.0573 -62.6695 176.3773 58.5247 39.5338 -78.1486 162.1216 170.18 52.4977 -67.2321 -70.3889 171.9288 52.199 84.7738 -151.3867 -35.2124 -38.399 85.4405 -158.3852 -158.0655 -34.226 81.9483 -4.369 -124.8936 116.9959 -131.9501 107.5253 -10.5851 109.4553 -11.0693 -129.1797 68.5919 -55.8797 -170.9873 -170.2276 65.3008 -49.8068 -51.3289 -175.8005 69.0918 -21.7374 97.9242 -142.9445 96.0771 -144.2614 -25.13 -143.9787 -24.3172 94.8142 -52.3487 68.5201 -172.8272 -176.5359 -55.6671 62.9855 67.6005 -171.5307 -52.878 -60.9441 179.5397 59.2797 66.1494 -53.3668 -173.6268 -177.5284 62.9554 -57.3046 75.0039 -104.0943 -161.0345 19.8673 -44.4982 136.4036 -178.0139 1.6559 1.1155 -179.2147 178.0739 -1.0118 -1.043 179.8714 -0.3018 179.7353 -179.9737 0.0633 0.1614 -179.6944 179.2511 -0.6046 179.6561 -0.626 -0.3808 179.3371 -179.587 0.6952 0.2688 -179.4489 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00055 0.00240 0.00296 0.00329 0.00380 0.00388 0.00547 0.00624 0.00686 0.00806 0.00895 0.01606 0.01706 0.01769 0.01843 0.02070 0.02215 0.02242 0.02487 0.02568 0.02616 0.02873 0.02895 0.03629 0.03724 0.03860 0.03888 0.03918 0.04039 0.04116 0.04204 0.04292 0.04448 0.04500 0.04547 0.04580 0.04614 0.04681 0.04819 0.04854 0.04909 0.05283 0.05443 0.05694 0.05801 0.06002 0.06378 0.06668 0.07323 0.07390 0.08144 0.08582 0.08958 0.09557 0.10967 0.11185 0.11472 0.11716 0.11778 0.11836 0.12096 0.12250 0.12537 0.12691 0.12864 0.13472 0.14149 0.14613 0.15093 0.15100 0.15604 0.16312 0.17075 0.18010 0.18182 0.18653 0.18753 0.19160 0.19345 0.19410 0.20381 0.21732 0.22297 0.22720 0.23167 0.23727 0.24856 0.25517 0.25717 0.26386 0.26821 0.27414 0.27946 0.28780 0.29204 0.29243 0.30495 0.31418 0.31834 0.32561 0.32602 0.32734 0.32822 0.32887 0.33005 0.33062 0.33177 0.33257 0.33506 0.33721 0.33872 0.33938 0.33986 0.34014 0.34879 0.35305 0.35366 0.35617 0.35751 0.35920 0.36058 0.36849 0.37148 0.37822 0.40396 0.40934 0.41516 0.43799 0.44939 0.46168 0.46195 0.49896 0.50242 0.52213 0.55657 Angle between quadratic step and forces= 75.70 degrees. 1 2 0.00054103 0.00000023 0.00000015 0.00000002 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 R49 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 A83 A84 A85 A86 A87 A88 A89 A90 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 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 3.34481 2.72199 1.82293 2.57115 2.75506 2.54230 2.49754 2.50643 2.57280 2.93133 2.93759 2.92575 2.90170 2.92637 2.07096 2.94544 2.91653 2.06620 2.91111 2.06383 2.06437 2.06595 2.06542 2.90652 2.90370 2.07217 2.06178 2.05531 2.85468 2.06303 2.06938 2.06424 2.06810 2.06859 2.07044 2.06910 2.06646 2.64625 2.64283 2.03784 2.63257 2.05111 2.63535 2.04878 2.62903 2.04679 2.62686 2.04680 2.04012 1.90000 2.12826 1.90877 2.24614 1.79571 1.79519 1.95386 1.87492 1.84125 1.79558 1.99638 2.00159 1.79316 2.05690 1.82651 2.03955 1.86890 1.86121 1.83852 2.03695 1.86129 1.94783 1.89114 1.88223 1.81962 1.91987 1.96116 1.91652 1.97037 1.87633 1.85956 1.91713 1.93830 1.94046 1.94262 1.86674 2.00687 1.91897 1.87838 1.90748 1.87955 1.86699 2.02000 1.86887 1.87350 1.90777 1.90535 1.88380 2.01399 1.90388 1.86202 1.92091 1.89129 1.86527 1.97908 1.93915 1.91735 1.87166 1.87863 1.87385 1.93374 1.93787 1.94204 1.87808 1.88571 1.88401 2.09883 2.12281 2.06144 1.92554 2.14097 2.21665 2.12095 2.08714 2.07508 2.11844 2.08635 2.07829 2.07213 2.10711 2.10394 2.07464 2.10506 2.10348 1.99955 2.12723 2.15639 2.08174 2.08287 2.11856 1.09750 3.05630 -1.08422 3.13996 -0.00592 -1.45371 0.67814 2.69722 1.69307 -2.45826 -0.43919 0.00646 -3.12718 -3.13980 0.00975 0.00363 3.13885 -0.00393 3.12927 0.00007 -3.13503 1.27399 -0.99566 -3.05902 -0.73392 -3.00356 1.21626 -2.91606 1.09749 -0.96588 -1.56817 0.60351 2.70768 0.49601 2.66769 -1.51133 2.67474 -1.43676 0.66740 3.12997 1.01894 -1.03797 0.97500 -1.13604 3.09023 -1.09379 3.07837 1.02145 0.68999 -1.36395 2.82956 2.97020 0.91626 -1.17342 -1.22852 3.00072 0.91104 1.47958 -2.64220 -0.61457 -0.67019 1.49122 -2.76434 -2.75876 -0.59736 1.43027 -0.07625 -2.17981 2.04196 -2.30296 1.87667 -0.18474 1.91036 -0.19320 -2.25461 1.19715 -0.97528 -2.98429 -2.97103 1.13971 -0.86929 -0.89586 -3.06830 1.20588 -0.37939 1.70910 -2.49485 1.67686 -2.51784 -0.43860 -2.51290 -0.42441 1.65482 -0.91366 1.19590 -3.01640 -3.08113 -0.97157 1.09931 1.17985 -2.99377 -0.92290 -1.06368 3.13356 1.03463 1.15452 -0.93143 -3.03036 -3.09846 1.09878 -1.00015 1.30906 -1.81679 -2.81058 0.34675 -0.77664 2.38069 -3.10693 0.02890 0.01947 -3.12789 3.10798 -0.01766 -0.01820 3.13935 -0.00527 3.13697 -3.14113 0.00111 0.00282 -3.13626 3.12852 -0.01055 3.13559 -0.01093 -0.00665 3.13002 -3.13438 0.01213 0.00469 -3.13197 0.00002 -0.00001 0.00001 0.00001 -0.00000 -0.00002 -0.00002 0.00001 -0.00001 0.00001 -0.00003 0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00002 0.00002 -0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00002 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00002 -0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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2.57117 2.75505 2.54226 2.49750 2.50643 2.57280 2.93128 2.93744 2.92573 2.90171 2.92644 2.07094 2.94547 2.91652 2.06621 2.91125 2.06380 2.06440 2.06596 2.06543 2.90654 2.90371 2.07216 2.06184 2.05535 2.85466 2.06305 2.06941 2.06424 2.06812 2.06860 2.07046 2.06911 2.06648 2.64620 2.64287 2.03784 2.63261 2.05111 2.63536 2.04877 2.62902 2.04679 2.62689 2.04680 2.04013 1.89995 2.12837 1.90874 2.24606 1.79574 1.79519 1.95381 1.87464 1.84136 1.79561 1.99650 2.00162 1.79324 2.05687 1.82659 2.03965 1.86873 1.86113 1.83846 2.03695 1.86137 1.94771 1.89120 1.88228 1.81968 1.92001 1.96103 1.91656 1.97034 1.87625 1.85961 1.91724 1.93822 1.94056 1.94252 1.86666 2.00692 1.91895 1.87838 1.90753 1.87950 1.86696 2.01987 1.86897 1.87348 1.90781 1.90547 1.88369 2.01415 1.90380 1.86204 1.92084 1.89128 1.86525 1.97904 1.93915 1.91734 1.87170 1.87866 1.87383 1.93378 1.93792 1.94199 1.87806 1.88569 1.88401 2.09893 2.12269 2.06147 1.92556 2.14095 2.21664 2.12093 2.08717 2.07507 2.11843 2.08634 2.07831 2.07213 2.10708 2.10397 2.07461 2.10505 2.10352 1.99953 2.12724 2.15639 2.08174 2.08285 2.11858 1.09867 3.05733 -1.08325 3.14042 -0.00575 -1.45335 0.67854 2.69752 1.69378 -2.45751 -0.43853 0.00614 -3.12724 -3.14044 0.00937 0.00367 3.13882 -0.00361 3.12932 -0.00016 -3.13518 1.27361 -0.99621 -3.05951 -0.73397 -3.00379 1.21609 -2.91624 1.09713 -0.96618 -1.56747 0.60401 2.70830 0.49655 2.66804 -1.51085 2.67548 -1.43622 0.66807 3.12980 1.01870 -1.03818 0.97472 -1.13638 3.08993 -1.09422 3.07787 1.02099 0.68945 -1.36463 2.82895 2.96976 0.91567 -1.17393 -1.22913 2.99997 0.91037 1.47934 -2.64236 -0.61478 -0.67061 1.49087 -2.76473 -2.75898 -0.59749 1.43009 -0.07712 -2.18088 2.04097 -2.30371 1.87571 -0.18562 1.90957 -0.19419 -2.25552 1.19695 -0.97545 -2.98440 -2.97142 1.13937 -0.86958 -0.89621 -3.06861 1.20563 -0.37852 1.71018 -2.49387 1.67794 -2.51654 -0.43741 -2.51190 -0.42320 1.65593 -0.91383 1.19574 -3.01658 -3.08135 -0.97178 1.09908 1.17967 -2.99394 -0.92309 -1.06366 3.13354 1.03461 1.15462 -0.93136 -3.03030 -3.09841 1.09880 -1.00014 1.30917 -1.81669 -2.81052 0.34680 -0.77665 2.38067 -3.10700 0.02898 0.01941 -3.12780 3.10801 -0.01762 -0.01818 3.13937 -0.00518 3.13703 -3.14120 0.00100 0.00281 -3.13621 3.12852 -0.01051 3.13556 -0.01100 -0.00664 3.12998 -3.13440 0.01217 0.00463 -3.13199 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000007 0.003528 0.000541 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -8.873065e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2158.9480633509 47 47 47 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 -0.0609074272 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 7.119983 0.000000 6.335867 3.725884 0.000000 7.543940 4.527305 1.360595 0.000000 6.683393 5.812082 2.192870 2.257535 0.000000 7.024929 1.440414 2.546162 3.320339 4.521799 0.000000 8.488374 2.480165 3.098488 3.253333 4.831012 1.551192 0.000000 6.848147 2.415018 3.166723 4.096184 4.612717 1.554507 2.428508 0.000000 9.207327 2.958676 4.373206 4.636927 5.897665 2.411342 1.535512 2.483959 0.000000 8.352966 3.144604 4.296176 4.890750 5.577815 2.475448 2.428165 1.558660 1.540493 0.000000 9.350107 3.095588 3.790066 3.554670 5.587735 2.654943 1.548570 3.892530 2.627621 3.877929 0.000000 6.136602 2.379807 1.457916 2.464868 3.613433 1.548242 2.605050 2.612208 3.839861 3.852889 3.254763 0.000000 6.073947 2.801642 4.175565 5.326288 5.536561 2.637244 3.824396 1.543359 3.695252 2.565674 5.166198 3.426479 0.000000 10.122810 3.274999 5.134568 5.043640 7.058258 3.466947 2.603036 4.645297 3.031512 4.418575 1.538064 4.298749 5.669635 0.000000 10.484267 4.584137 4.441521 3.755293 5.790175 3.907856 2.526418 4.921653 3.361827 4.669030 1.536571 4.357949 6.348890 2.507625 0.000000 4.563933 3.418414 4.059825 5.381426 5.256692 3.280001 4.715536 2.581384 4.960300 3.937727 5.930797 3.391282 1.510630 6.553712 7.148409 0.000000 5.752203 4.688799 1.345325 2.207936 1.326345 3.497621 4.158229 3.588390 5.212553 4.786536 5.049390 2.527408 4.362623 6.402193 5.593964 3.991287 0.000000 4.026359 4.615260 4.173103 5.480824 4.766958 4.144721 5.460162 3.288954 5.772320 4.616405 6.747685 3.975072 2.524789 7.580803 7.796108 1.400336 3.643219 0.000000 4.028591 3.437846 4.534006 5.856840 5.956827 3.739392 5.280919 3.551701 5.686134 4.921762 6.234815 3.600186 2.540404 6.690570 7.589687 1.398526 4.639279 2.400498 0.000000 2.734353 5.557507 4.716991 6.015015 5.048237 5.157819 6.531360 4.551172 7.022687 5.956838 7.690759 4.629240 3.815903 8.563681 8.739803 2.437515 4.011767 1.393097 2.788125 0.000000 2.734295 4.616621 5.043108 6.364021 6.195467 4.835614 6.381899 4.747106 6.952405 6.199743 7.241548 4.308995 3.826363 7.779535 8.555719 2.435505 4.943080 2.784915 1.394570 2.425300 0.000000 7.661517 5.659748 2.097627 1.321643 1.361468 4.362403 4.311882 4.799701 5.532968 5.574772 4.759876 3.502419 5.971437 6.280213 4.734521 5.910514 2.101528 5.696691 6.521530 6.106053 6.890475 0.000000 1.769999 5.536527 5.107486 6.419554 5.760941 5.429524 6.916933 5.135311 7.518928 6.618335 7.892482 4.756263 4.304144 8.632080 9.069566 2.793964 4.641784 2.395644 2.397702 1.391220 1.390076 6.680272 0.000000 8.519085 3.366611 2.670182 2.588323 4.024064 2.113564 1.095905 2.652382 2.132435 2.698105 2.137988 2.738805 4.179342 3.474512 2.525231 4.955836 3.583104 5.433026 5.682006 6.464376 6.678327 3.452315 7.005145 0.000000 6.597692 3.299119 2.689936 3.622908 3.706212 2.141412 2.845185 1.093384 3.124377 2.167530 4.315334 2.661342 2.147468 5.328200 5.121249 2.748141 2.781183 2.969302 3.881572 4.170097 4.869257 4.065526 4.965863 2.631171 0.000000 9.509059 2.773321 5.081191 5.411645 6.799552 2.787874 2.167414 3.025997 1.092129 2.169361 2.835600 4.278721 3.914095 2.658258 3.772767 5.215907 6.006995 6.222329 5.751467 7.461266 7.070339 6.422675 7.809891 3.042450 3.887943 0.000000 10.164435 4.020856 5.005563 5.028384 6.286556 3.387967 2.197219 3.388558 1.092420 2.208133 2.979221 4.696851 4.646664 3.371827 3.208788 5.934788 5.800113 6.633397 6.738216 7.899785 7.990130 5.809827 8.485817 2.446946 3.828547 1.761780 0.000000 8.727465 4.147359 4.527958 5.000721 5.394861 3.247908 3.004199 2.186662 2.187536 1.093255 4.462973 4.423395 3.200810 5.178003 4.958232 4.459301 4.804948 4.842756 5.610849 6.181636 6.807066 5.452904 7.029795 2.884743 2.282795 3.018460 2.398755 0.000000 8.617182 3.463133 5.240328 5.929999 6.552871 3.202770 3.321614 2.201850 2.188868 1.092974 4.650606 4.634758 2.563237 4.896087 5.526287 4.066259 5.684319 4.859500 5.001885 6.232851 6.346304 6.629414 6.850584 3.750734 2.953768 2.350223 2.793456 1.756920 0.000000 8.806296 3.106635 3.361247 3.108343 5.258048 2.723676 2.151443 4.175615 3.501081 4.532864 1.096547 2.791680 5.348257 2.143142 2.132383 5.846005 4.696810 6.627550 5.975289 7.405499 6.823028 4.401682 7.474353 2.588937 4.509637 3.702019 3.987870 5.145346 5.331540 0.000000 6.635827 2.598054 2.061602 2.605008 4.189571 2.168973 2.886215 3.535869 4.269589 4.608000 2.978512 1.091049 4.333987 3.922860 4.103074 4.290160 3.278704 4.957017 4.227390 5.482893 4.827055 3.805467 5.405132 3.150458 3.700250 4.564055 5.079860 5.248696 5.370629 2.205382 0.000000 5.101512 2.603535 2.062481 3.291679 3.919316 2.164671 3.525827 2.839143 4.560712 4.296610 4.249155 1.087622 3.148368 5.127860 5.428945 2.679779 2.662367 3.265109 2.668530 3.749666 3.238174 4.126693 3.716721 3.711140 2.888181 4.905824 5.503053 4.898307 4.919790 3.763102 1.761841 0.000000 6.545110 2.466602 4.837636 5.936306 6.433835 2.853100 3.992965 2.162308 3.712416 2.834868 5.163797 3.824749 1.091709 5.367767 6.470279 2.145966 5.228629 3.401808 2.651253 4.570486 4.037264 6.737767 4.802230 4.595823 3.047331 3.615142 4.719842 3.693392 2.545069 5.383108 4.544526 3.560839 0.000000 6.511218 3.797057 4.915095 6.016007 5.968980 3.527241 4.486212 2.133465 4.074553 2.674169 5.927747 4.374267 1.095068 6.431862 6.984634 2.126846 4.906759 2.703598 3.315680 4.058360 4.493512 6.509062 4.769910 4.720985 2.492548 4.352436 4.877693 3.032554 2.439167 6.228180 5.336053 4.131837 1.756403 0.000000 7.520250 0.964653 3.917187 4.532626 6.093042 1.975795 2.672912 3.263375 3.391498 3.906981 2.767062 2.544949 3.750265 2.777883 4.300613 4.223946 5.039082 5.387160 4.043818 6.207678 5.073895 5.769522 6.053062 3.602197 4.052148 3.115436 4.361491 4.885337 4.282757 2.585776 2.337494 2.890121 3.392242 4.759128 0.000000 9.583208 2.615805 5.230504 5.405634 7.296625 3.244232 2.855046 4.405359 3.162413 4.326597 2.212013 4.142709 5.170503 1.092351 3.486916 6.013977 6.466507 7.165575 6.005386 8.127171 7.115410 6.677569 8.084487 3.886732 5.235281 2.544038 3.767428 5.244917 4.635198 2.571230 3.796329 4.786987 4.705589 5.987679 2.070072 0.000000 10.881276 3.882707 5.823318 5.703838 7.624282 4.014004 2.941375 4.919115 2.846744 4.334812 2.185300 5.072087 5.960047 1.094390 2.725417 7.031269 7.018967 8.052295 7.302909 9.142359 8.484097 6.856659 9.315429 3.754736 5.628865 2.362683 2.908496 5.013767 4.702808 3.061949 4.850986 5.908181 5.628881 6.577875 3.580731 1.760529 0.000000 10.726152 4.105999 5.726571 5.480759 7.628014 4.354063 3.531555 5.646274 4.100035 5.498743 2.169706 4.935684 6.656154 1.094653 2.766076 7.433274 7.045393 8.455791 7.447612 9.352694 8.443755 6.730402 9.327302 4.285421 6.278620 3.737076 4.345990 6.230528 5.989888 2.425810 4.349079 5.765617 6.338066 7.466873 3.427533 1.765247 1.763802 0.000000 11.118201 4.989304 5.114018 4.502752 6.334864 4.313917 2.782338 5.062933 3.103870 4.470313 2.181018 5.039446 6.502053 2.806561 1.095627 7.481388 6.163056 8.129720 8.049712 9.185817 9.115823 5.357338 9.618952 2.766446 5.295408 3.525363 2.617399 4.644341 5.252248 3.055865 4.947187 6.087696 6.603176 6.999735 4.840021 3.796674 2.578698 3.208084 0.000000 11.180324 5.257604 5.211097 4.423581 6.563488 4.763813 3.489937 5.907716 4.316882 5.691114 2.183462 5.079909 7.281895 2.706188 1.094920 8.027628 6.413380 8.720616 8.343242 9.602276 9.258817 5.408960 9.832451 3.579813 6.145371 4.556229 4.152701 6.030781 6.495587 2.496066 4.620318 6.131852 7.326247 7.973711 4.802382 3.748611 2.972468 2.513005 1.767756 0.000000 10.196034 4.968998 3.933854 3.012898 4.966420 4.031343 2.775134 4.952696 3.794990 4.860367 2.185401 4.204896 6.442665 3.470827 1.093525 7.111210 4.972176 7.575577 7.631376 8.444840 8.496874 3.823360 8.854831 2.341490 4.916079 4.431373 3.642321 4.980918 5.836979 2.461970 4.031481 5.291045 6.737567 7.048722 4.766750 4.353544 3.766672 3.738058 1.771546 1.769879 0.000000 4.843860 4.754520 2.130490 3.234124 2.154959 3.723770 4.673299 3.522310 5.553493 4.868559 5.711376 2.848177 3.918718 6.945081 6.423970 3.272620 1.078381 2.691457 3.959118 2.952616 4.151637 3.159163 3.689689 4.242807 2.722268 6.278356 6.241434 4.919983 5.622334 5.386757 3.727538 2.580888 4.845918 4.395084 5.232439 6.859396 7.549965 7.654807 6.943902 7.276953 5.897702 0.000000 4.874392 5.059340 4.307228 5.499310 4.566612 4.364969 5.466224 3.244160 5.638855 4.351480 6.869123 4.358532 2.721551 7.787746 7.765355 2.154027 3.627364 1.085403 3.387623 2.140099 3.870275 5.554971 3.376162 5.286822 2.696625 6.218208 6.372873 4.338910 4.628295 6.872790 5.418064 3.870815 3.741403 2.556340 5.883254 7.482300 8.151103 8.715814 7.989822 8.755484 7.480956 2.750660 0.000000 4.876576 2.934656 4.906757 6.143480 6.599153 3.645059 5.134683 3.701862 5.475487 4.910345 5.932036 3.721323 2.746788 6.153015 7.382613 2.150895 5.273997 3.386490 1.084169 3.872251 2.142390 6.981440 3.377562 5.727995 4.289282 5.343248 6.561871 5.756939 4.891197 5.695519 4.158370 2.932306 2.425985 3.623535 3.452303 5.348914 6.767437 6.871001 7.836426 8.063010 7.572872 4.750432 4.288871 0.000000 2.873004 6.520475 5.210664 6.416295 5.084400 5.978196 7.255732 5.299512 7.756395 6.640095 8.442938 5.380869 4.681717 9.417647 9.378501 3.419025 4.268981 2.157740 3.871227 1.083113 3.405533 6.285586 2.154140 7.052321 4.745691 8.287733 8.559603 6.713064 6.960222 8.156787 6.247959 4.580189 5.520632 4.775180 7.168076 9.052251 9.979629 10.206304 9.811464 10.259851 8.981931 3.200367 2.471058 4.955350 0.000000 2.872909 5.054129 5.725162 6.986169 6.978202 5.479325 7.015169 5.595400 7.642781 7.022780 7.705746 4.885577 4.696807 8.121844 9.071535 3.416488 5.743817 3.868030 2.157843 3.405550 1.083122 7.586589 2.152840 7.396243 5.806531 7.655794 8.706351 7.710845 7.139522 7.199099 5.199902 3.825489 4.726947 5.422177 5.357516 7.389145 8.889054 8.688054 9.694061 9.682965 9.067254 5.032814 4.953376 2.473070 4.298259 0.000000 8.616133 6.575122 3.138551 2.102243 2.154950 5.275978 4.994291 5.735649 6.183463 6.348293 5.260993 4.490160 6.977852 6.790112 4.927589 6.976294 3.144137 6.731752 7.599364 7.119528 7.953988 1.079583 7.712344 4.065874 5.001449 7.099617 6.302369 6.134717 7.427473 4.936713 4.669657 5.171213 7.735429 7.474050 6.620862 7.317994 7.314474 7.144110 5.516116 5.489875 3.897639 4.173416 6.526094 8.041244 7.226247 8.630593 0.000000 C18H24ClN3O 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 0 0 309.66509999999977 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3936918 0.1472931 0.1266294 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= 658 RedAO= T EigKep= 1.15D-06 NBF= 658 NBsUse= 657 1.00D-06 EigRej= 7.70D-07 NBFU= 657 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= 678 677 678 678 678 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1400.40272433501 -1400.40272434 1 1.395092738781e+03 -7.596075587682e+03 2.641698846400e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245781245 LenY= 4245316803 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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. 14546 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 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= 820000000 NMat= 141 IRICut= 352 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 5.06D-14 1.00D-09 XBig12= 2.28D+02 6.14D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 5.06D-14 1.00D-09 XBig12= 3.61D+01 1.17D+00. 141 vectors produced by pass 2 Test12= 5.06D-14 1.00D-09 XBig12= 2.75D-01 4.82D-02. 141 vectors produced by pass 3 Test12= 5.06D-14 1.00D-09 XBig12= 1.21D-03 2.89D-03. 141 vectors produced by pass 4 Test12= 5.06D-14 1.00D-09 XBig12= 3.05D-06 1.70D-04. 117 vectors produced by pass 5 Test12= 5.06D-14 1.00D-09 XBig12= 5.87D-09 7.86D-06. 33 vectors produced by pass 6 Test12= 5.06D-14 1.00D-09 XBig12= 7.93D-12 2.38D-07. 3 vectors produced by pass 7 Test12= 5.06D-14 1.00D-09 XBig12= 8.36D-15 8.26D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 858 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 325.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 361.800 26.709 311.686 -9.811 19.663 302.560 376.566 31.652 342.976 -10.469 30.818 347.644 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT165654S Sun Sep 5 22:05:29 2021 -1.02853863e+00 -1.36100102e+00 -1.93519912e-01 3.61799852e+02 2.67086868e+01 3.11686309e+02 -9.81058354e+00 1.96630355e+01 3.02559895e+02 -13.3881 -0.0017 -0.0010 -0.0008 1.4609 7.8475 20.3043 31.9268 36.5385 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 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AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 5-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C18H24ClN3O)] 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 0 0 309.66509999999977 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RSR/octanol/CONF88 #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 ipconazole_RSR CONF88 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 46 47 35 16 14 14 14 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 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 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 1 1 1 1 1 1 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2158.9480633509 47 47 47 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 -0.0609074272 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 7.119983 0.000000 6.335867 3.725884 0.000000 7.543940 4.527305 1.360595 0.000000 6.683393 5.812082 2.192870 2.257535 0.000000 7.024929 1.440414 2.546162 3.320339 4.521799 0.000000 8.488374 2.480165 3.098488 3.253333 4.831012 1.551192 0.000000 6.848147 2.415018 3.166723 4.096184 4.612717 1.554507 2.428508 0.000000 9.207327 2.958676 4.373206 4.636927 5.897665 2.411342 1.535512 2.483959 0.000000 8.352966 3.144604 4.296176 4.890750 5.577815 2.475448 2.428165 1.558660 1.540493 0.000000 9.350107 3.095588 3.790066 3.554670 5.587735 2.654943 1.548570 3.892530 2.627621 3.877929 0.000000 6.136602 2.379807 1.457916 2.464868 3.613433 1.548242 2.605050 2.612208 3.839861 3.852889 3.254763 0.000000 6.073947 2.801642 4.175565 5.326288 5.536561 2.637244 3.824396 1.543359 3.695252 2.565674 5.166198 3.426479 0.000000 10.122810 3.274999 5.134568 5.043640 7.058258 3.466947 2.603036 4.645297 3.031512 4.418575 1.538064 4.298749 5.669635 0.000000 10.484267 4.584137 4.441521 3.755293 5.790175 3.907856 2.526418 4.921653 3.361827 4.669030 1.536571 4.357949 6.348890 2.507625 0.000000 4.563933 3.418414 4.059825 5.381426 5.256692 3.280001 4.715536 2.581384 4.960300 3.937727 5.930797 3.391282 1.510630 6.553712 7.148409 0.000000 5.752203 4.688799 1.345325 2.207936 1.326345 3.497621 4.158229 3.588390 5.212553 4.786536 5.049390 2.527408 4.362623 6.402193 5.593964 3.991287 0.000000 4.026359 4.615260 4.173103 5.480824 4.766958 4.144721 5.460162 3.288954 5.772320 4.616405 6.747685 3.975072 2.524789 7.580803 7.796108 1.400336 3.643219 0.000000 4.028591 3.437846 4.534006 5.856840 5.956827 3.739392 5.280919 3.551701 5.686134 4.921762 6.234815 3.600186 2.540404 6.690570 7.589687 1.398526 4.639279 2.400498 0.000000 2.734353 5.557507 4.716991 6.015015 5.048237 5.157819 6.531360 4.551172 7.022687 5.956838 7.690759 4.629240 3.815903 8.563681 8.739803 2.437515 4.011767 1.393097 2.788125 0.000000 2.734295 4.616621 5.043108 6.364021 6.195467 4.835614 6.381899 4.747106 6.952405 6.199743 7.241548 4.308995 3.826363 7.779535 8.555719 2.435505 4.943080 2.784915 1.394570 2.425300 0.000000 7.661517 5.659748 2.097627 1.321643 1.361468 4.362403 4.311882 4.799701 5.532968 5.574772 4.759876 3.502419 5.971437 6.280213 4.734521 5.910514 2.101528 5.696691 6.521530 6.106053 6.890475 0.000000 1.769999 5.536527 5.107486 6.419554 5.760941 5.429524 6.916933 5.135311 7.518928 6.618335 7.892482 4.756263 4.304144 8.632080 9.069566 2.793964 4.641784 2.395644 2.397702 1.391220 1.390076 6.680272 0.000000 8.519085 3.366611 2.670182 2.588323 4.024064 2.113564 1.095905 2.652382 2.132435 2.698105 2.137988 2.738805 4.179342 3.474512 2.525231 4.955836 3.583104 5.433026 5.682006 6.464376 6.678327 3.452315 7.005145 0.000000 6.597692 3.299119 2.689936 3.622908 3.706212 2.141412 2.845185 1.093384 3.124377 2.167530 4.315334 2.661342 2.147468 5.328200 5.121249 2.748141 2.781183 2.969302 3.881572 4.170097 4.869257 4.065526 4.965863 2.631171 0.000000 9.509059 2.773321 5.081191 5.411645 6.799552 2.787874 2.167414 3.025997 1.092129 2.169361 2.835600 4.278721 3.914095 2.658258 3.772767 5.215907 6.006995 6.222329 5.751467 7.461266 7.070339 6.422675 7.809891 3.042450 3.887943 0.000000 10.164435 4.020856 5.005563 5.028384 6.286556 3.387967 2.197219 3.388558 1.092420 2.208133 2.979221 4.696851 4.646664 3.371827 3.208788 5.934788 5.800113 6.633397 6.738216 7.899785 7.990130 5.809827 8.485817 2.446946 3.828547 1.761780 0.000000 8.727465 4.147359 4.527958 5.000721 5.394861 3.247908 3.004199 2.186662 2.187536 1.093255 4.462973 4.423395 3.200810 5.178003 4.958232 4.459301 4.804948 4.842756 5.610849 6.181636 6.807066 5.452904 7.029795 2.884743 2.282795 3.018460 2.398755 0.000000 8.617182 3.463133 5.240328 5.929999 6.552871 3.202770 3.321614 2.201850 2.188868 1.092974 4.650606 4.634758 2.563237 4.896087 5.526287 4.066259 5.684319 4.859500 5.001885 6.232851 6.346304 6.629414 6.850584 3.750734 2.953768 2.350223 2.793456 1.756920 0.000000 8.806296 3.106635 3.361247 3.108343 5.258048 2.723676 2.151443 4.175615 3.501081 4.532864 1.096547 2.791680 5.348257 2.143142 2.132383 5.846005 4.696810 6.627550 5.975289 7.405499 6.823028 4.401682 7.474353 2.588937 4.509637 3.702019 3.987870 5.145346 5.331540 0.000000 6.635827 2.598054 2.061602 2.605008 4.189571 2.168973 2.886215 3.535869 4.269589 4.608000 2.978512 1.091049 4.333987 3.922860 4.103074 4.290160 3.278704 4.957017 4.227390 5.482893 4.827055 3.805467 5.405132 3.150458 3.700250 4.564055 5.079860 5.248696 5.370629 2.205382 0.000000 5.101512 2.603535 2.062481 3.291679 3.919316 2.164671 3.525827 2.839143 4.560712 4.296610 4.249155 1.087622 3.148368 5.127860 5.428945 2.679779 2.662367 3.265109 2.668530 3.749666 3.238174 4.126693 3.716721 3.711140 2.888181 4.905824 5.503053 4.898307 4.919790 3.763102 1.761841 0.000000 6.545110 2.466602 4.837636 5.936306 6.433835 2.853100 3.992965 2.162308 3.712416 2.834868 5.163797 3.824749 1.091709 5.367767 6.470279 2.145966 5.228629 3.401808 2.651253 4.570486 4.037264 6.737767 4.802230 4.595823 3.047331 3.615142 4.719842 3.693392 2.545069 5.383108 4.544526 3.560839 0.000000 6.511218 3.797057 4.915095 6.016007 5.968980 3.527241 4.486212 2.133465 4.074553 2.674169 5.927747 4.374267 1.095068 6.431862 6.984634 2.126846 4.906759 2.703598 3.315680 4.058360 4.493512 6.509062 4.769910 4.720985 2.492548 4.352436 4.877693 3.032554 2.439167 6.228180 5.336053 4.131837 1.756403 0.000000 7.520250 0.964653 3.917187 4.532626 6.093042 1.975795 2.672912 3.263375 3.391498 3.906981 2.767062 2.544949 3.750265 2.777883 4.300613 4.223946 5.039082 5.387160 4.043818 6.207678 5.073895 5.769522 6.053062 3.602197 4.052148 3.115436 4.361491 4.885337 4.282757 2.585776 2.337494 2.890121 3.392242 4.759128 0.000000 9.583208 2.615805 5.230504 5.405634 7.296625 3.244232 2.855046 4.405359 3.162413 4.326597 2.212013 4.142709 5.170503 1.092351 3.486916 6.013977 6.466507 7.165575 6.005386 8.127171 7.115410 6.677569 8.084487 3.886732 5.235281 2.544038 3.767428 5.244917 4.635198 2.571230 3.796329 4.786987 4.705589 5.987679 2.070072 0.000000 10.881276 3.882707 5.823318 5.703838 7.624282 4.014004 2.941375 4.919115 2.846744 4.334812 2.185300 5.072087 5.960047 1.094390 2.725417 7.031269 7.018967 8.052295 7.302909 9.142359 8.484097 6.856659 9.315429 3.754736 5.628865 2.362683 2.908496 5.013767 4.702808 3.061949 4.850986 5.908181 5.628881 6.577875 3.580731 1.760529 0.000000 10.726152 4.105999 5.726571 5.480759 7.628014 4.354063 3.531555 5.646274 4.100035 5.498743 2.169706 4.935684 6.656154 1.094653 2.766076 7.433274 7.045393 8.455791 7.447612 9.352694 8.443755 6.730402 9.327302 4.285421 6.278620 3.737076 4.345990 6.230528 5.989888 2.425810 4.349079 5.765617 6.338066 7.466873 3.427533 1.765247 1.763802 0.000000 11.118201 4.989304 5.114018 4.502752 6.334864 4.313917 2.782338 5.062933 3.103870 4.470313 2.181018 5.039446 6.502053 2.806561 1.095627 7.481388 6.163056 8.129720 8.049712 9.185817 9.115823 5.357338 9.618952 2.766446 5.295408 3.525363 2.617399 4.644341 5.252248 3.055865 4.947187 6.087696 6.603176 6.999735 4.840021 3.796674 2.578698 3.208084 0.000000 11.180324 5.257604 5.211097 4.423581 6.563488 4.763813 3.489937 5.907716 4.316882 5.691114 2.183462 5.079909 7.281895 2.706188 1.094920 8.027628 6.413380 8.720616 8.343242 9.602276 9.258817 5.408960 9.832451 3.579813 6.145371 4.556229 4.152701 6.030781 6.495587 2.496066 4.620318 6.131852 7.326247 7.973711 4.802382 3.748611 2.972468 2.513005 1.767756 0.000000 10.196034 4.968998 3.933854 3.012898 4.966420 4.031343 2.775134 4.952696 3.794990 4.860367 2.185401 4.204896 6.442665 3.470827 1.093525 7.111210 4.972176 7.575577 7.631376 8.444840 8.496874 3.823360 8.854831 2.341490 4.916079 4.431373 3.642321 4.980918 5.836979 2.461970 4.031481 5.291045 6.737567 7.048722 4.766750 4.353544 3.766672 3.738058 1.771546 1.769879 0.000000 4.843860 4.754520 2.130490 3.234124 2.154959 3.723770 4.673299 3.522310 5.553493 4.868559 5.711376 2.848177 3.918718 6.945081 6.423970 3.272620 1.078381 2.691457 3.959118 2.952616 4.151637 3.159163 3.689689 4.242807 2.722268 6.278356 6.241434 4.919983 5.622334 5.386757 3.727538 2.580888 4.845918 4.395084 5.232439 6.859396 7.549965 7.654807 6.943902 7.276953 5.897702 0.000000 4.874392 5.059340 4.307228 5.499310 4.566612 4.364969 5.466224 3.244160 5.638855 4.351480 6.869123 4.358532 2.721551 7.787746 7.765355 2.154027 3.627364 1.085403 3.387623 2.140099 3.870275 5.554971 3.376162 5.286822 2.696625 6.218208 6.372873 4.338910 4.628295 6.872790 5.418064 3.870815 3.741403 2.556340 5.883254 7.482300 8.151103 8.715814 7.989822 8.755484 7.480956 2.750660 0.000000 4.876576 2.934656 4.906757 6.143480 6.599153 3.645059 5.134683 3.701862 5.475487 4.910345 5.932036 3.721323 2.746788 6.153015 7.382613 2.150895 5.273997 3.386490 1.084169 3.872251 2.142390 6.981440 3.377562 5.727995 4.289282 5.343248 6.561871 5.756939 4.891197 5.695519 4.158370 2.932306 2.425985 3.623535 3.452303 5.348914 6.767437 6.871001 7.836426 8.063010 7.572872 4.750432 4.288871 0.000000 2.873004 6.520475 5.210664 6.416295 5.084400 5.978196 7.255732 5.299512 7.756395 6.640095 8.442938 5.380869 4.681717 9.417647 9.378501 3.419025 4.268981 2.157740 3.871227 1.083113 3.405533 6.285586 2.154140 7.052321 4.745691 8.287733 8.559603 6.713064 6.960222 8.156787 6.247959 4.580189 5.520632 4.775180 7.168076 9.052251 9.979629 10.206304 9.811464 10.259851 8.981931 3.200367 2.471058 4.955350 0.000000 2.872909 5.054129 5.725162 6.986169 6.978202 5.479325 7.015169 5.595400 7.642781 7.022780 7.705746 4.885577 4.696807 8.121844 9.071535 3.416488 5.743817 3.868030 2.157843 3.405550 1.083122 7.586589 2.152840 7.396243 5.806531 7.655794 8.706351 7.710845 7.139522 7.199099 5.199902 3.825489 4.726947 5.422177 5.357516 7.389145 8.889054 8.688054 9.694061 9.682965 9.067254 5.032814 4.953376 2.473070 4.298259 0.000000 8.616133 6.575122 3.138551 2.102243 2.154950 5.275978 4.994291 5.735649 6.183463 6.348293 5.260993 4.490160 6.977852 6.790112 4.927589 6.976294 3.144137 6.731752 7.599364 7.119528 7.953988 1.079583 7.712344 4.065874 5.001449 7.099617 6.302369 6.134717 7.427473 4.936713 4.669657 5.171213 7.735429 7.474050 6.620862 7.317994 7.314474 7.144110 5.516116 5.489875 3.897639 4.173416 6.526094 8.041244 7.226247 8.630593 0.000000 C18H24ClN3O 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 0 0 309.66509999999977 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3936918 0.1472931 0.1266294 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= 658 RedAO= T EigKep= 1.15D-06 NBF= 658 NBsUse= 657 1.00D-06 EigRej= 7.70D-07 NBFU= 657 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= 678 677 678 678 678 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1400.40272433473 -1400.40272433484 -0.000000000107 -1400.40272433 2 1.395092739018e+03 -7.596075588106e+03 2.641698846587e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245781245 LenY= 4245316803 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. PT2121S Sun Sep 5 22:07:03 2021 GINC-CIBELES2-323 PAULAPLA 05-Sep-2021 0 Wavefunction ipconazole_RSR CONF88 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1400.4027243 RMSD=4.056e-09 Dipole=-1.3276458,1.0692844,0.2040876 Quadrupole=-5.5138058,-5.8189187,11.3327246,0.9187962,-2.4507031,-1.5619907 PG=C01 [X(C18H24Cl1N3O1)] 0 5.4306864224 0.8997126479 1.0163210615 0 -1.668391677 1.4444771326 1.0383413437 0 -0.2048886163 -1.8750490092 0.1891544628 0 -1.0038282394 -2.9714154521 0.2935317444 0 0.7565123049 -3.4067243338 -1.0511513746 0 -1.5175840622 0.3065407297 0.1681972431 0 -2.8812012993 -0.3540928712 -0.1639303489 0 -1.0437789629 0.8370450736 -1.2140349644 0 -3.5195794048 0.6542173086 -1.1301509755 0 -2.3496097596 1.1248546024 -2.0149058031 0 -3.7559125706 -0.8412359926 1.0174421157 0 -0.5109330783 -0.6289547294 0.8813287863 0 -0.1031787638 2.0606004357 -1.2021266165 0 -4.6504435888 0.2373969113 1.6514806883 0 -4.6274040392 -2.0254231235 0.5710643233 0 1.2807514418 1.808472489 -0.6515149869 0 0.8385148493 -2.1580378517 -0.6115494748 0 2.227477602 1.1130807263 -1.4138007088 0 1.6510794541 2.2384833266 0.6266954362 0 3.4976420481 0.8303416611 -0.9163483712 0 2.9171653556 1.9683403054 1.1452254379 0 -0.3876784873 -3.8586973732 -0.4679338734 0 3.8240659456 1.2590480188 0.3662864066 0 -2.6229817879 -1.2429791357 -0.7506258907 0 -0.5155229636 0.0130866887 -1.7014031034 0 -3.9254675621 1.5007743966 -0.5721702881 0 -4.3386313401 0.217042788 -1.7058359764 0 -2.3296401417 0.5832405097 -2.9643590086 0 -2.4363789763 2.1874084327 -2.2558258264 0 -3.0819939185 -1.2158078043 1.7971502121 0 -0.9009573945 -0.8960665627 1.8646496738 0 0.4279725516 -0.0993818279 1.0260057287 0 -0.5821576781 2.8737119917 -0.6532574547 0 -0.005897415 2.3925347656 -2.2411310815 0 -2.0357661012 1.1474281454 1.8793839147 0 -4.1049445391 1.1388700912 1.9395907258 0 -5.4446714754 0.5446888747 0.9641208283 0 -5.1321391103 -0.1603130174 2.5504033545 0 -5.2985518087 -1.7294476107 -0.242789916 0 -5.248058919 -2.3896144007 1.3962930236 0 -4.013666606 -2.858713267 0.2178648083 0 1.6143771418 -1.4421154384 -0.8315447833 0 1.9697464873 0.7795188743 -2.4140056717 0 0.9368781423 2.7807805973 1.2360008013 0 4.2185637259 0.2878164676 -1.5155743954 0 3.1891904689 2.3030800132 2.1387568815 0 -0.7705051862 -4.859250278 -0.60149169 Gaussian 16 5-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C18H24ClN3O)] 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 0 0 309.66509999999977 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RSR/octanol/CONF88 #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 ipconazole_RSR CONF88 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 46 47 35 16 14 14 14 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 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 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 1 1 1 1 1 1 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2158.9480633509 47 47 47 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 -0.0609074272 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 7.119983 0.000000 6.335867 3.725884 0.000000 7.543940 4.527305 1.360595 0.000000 6.683393 5.812082 2.192870 2.257535 0.000000 7.024929 1.440414 2.546162 3.320339 4.521799 0.000000 8.488374 2.480165 3.098488 3.253333 4.831012 1.551192 0.000000 6.848147 2.415018 3.166723 4.096184 4.612717 1.554507 2.428508 0.000000 9.207327 2.958676 4.373206 4.636927 5.897665 2.411342 1.535512 2.483959 0.000000 8.352966 3.144604 4.296176 4.890750 5.577815 2.475448 2.428165 1.558660 1.540493 0.000000 9.350107 3.095588 3.790066 3.554670 5.587735 2.654943 1.548570 3.892530 2.627621 3.877929 0.000000 6.136602 2.379807 1.457916 2.464868 3.613433 1.548242 2.605050 2.612208 3.839861 3.852889 3.254763 0.000000 6.073947 2.801642 4.175565 5.326288 5.536561 2.637244 3.824396 1.543359 3.695252 2.565674 5.166198 3.426479 0.000000 10.122810 3.274999 5.134568 5.043640 7.058258 3.466947 2.603036 4.645297 3.031512 4.418575 1.538064 4.298749 5.669635 0.000000 10.484267 4.584137 4.441521 3.755293 5.790175 3.907856 2.526418 4.921653 3.361827 4.669030 1.536571 4.357949 6.348890 2.507625 0.000000 4.563933 3.418414 4.059825 5.381426 5.256692 3.280001 4.715536 2.581384 4.960300 3.937727 5.930797 3.391282 1.510630 6.553712 7.148409 0.000000 5.752203 4.688799 1.345325 2.207936 1.326345 3.497621 4.158229 3.588390 5.212553 4.786536 5.049390 2.527408 4.362623 6.402193 5.593964 3.991287 0.000000 4.026359 4.615260 4.173103 5.480824 4.766958 4.144721 5.460162 3.288954 5.772320 4.616405 6.747685 3.975072 2.524789 7.580803 7.796108 1.400336 3.643219 0.000000 4.028591 3.437846 4.534006 5.856840 5.956827 3.739392 5.280919 3.551701 5.686134 4.921762 6.234815 3.600186 2.540404 6.690570 7.589687 1.398526 4.639279 2.400498 0.000000 2.734353 5.557507 4.716991 6.015015 5.048237 5.157819 6.531360 4.551172 7.022687 5.956838 7.690759 4.629240 3.815903 8.563681 8.739803 2.437515 4.011767 1.393097 2.788125 0.000000 2.734295 4.616621 5.043108 6.364021 6.195467 4.835614 6.381899 4.747106 6.952405 6.199743 7.241548 4.308995 3.826363 7.779535 8.555719 2.435505 4.943080 2.784915 1.394570 2.425300 0.000000 7.661517 5.659748 2.097627 1.321643 1.361468 4.362403 4.311882 4.799701 5.532968 5.574772 4.759876 3.502419 5.971437 6.280213 4.734521 5.910514 2.101528 5.696691 6.521530 6.106053 6.890475 0.000000 1.769999 5.536527 5.107486 6.419554 5.760941 5.429524 6.916933 5.135311 7.518928 6.618335 7.892482 4.756263 4.304144 8.632080 9.069566 2.793964 4.641784 2.395644 2.397702 1.391220 1.390076 6.680272 0.000000 8.519085 3.366611 2.670182 2.588323 4.024064 2.113564 1.095905 2.652382 2.132435 2.698105 2.137988 2.738805 4.179342 3.474512 2.525231 4.955836 3.583104 5.433026 5.682006 6.464376 6.678327 3.452315 7.005145 0.000000 6.597692 3.299119 2.689936 3.622908 3.706212 2.141412 2.845185 1.093384 3.124377 2.167530 4.315334 2.661342 2.147468 5.328200 5.121249 2.748141 2.781183 2.969302 3.881572 4.170097 4.869257 4.065526 4.965863 2.631171 0.000000 9.509059 2.773321 5.081191 5.411645 6.799552 2.787874 2.167414 3.025997 1.092129 2.169361 2.835600 4.278721 3.914095 2.658258 3.772767 5.215907 6.006995 6.222329 5.751467 7.461266 7.070339 6.422675 7.809891 3.042450 3.887943 0.000000 10.164435 4.020856 5.005563 5.028384 6.286556 3.387967 2.197219 3.388558 1.092420 2.208133 2.979221 4.696851 4.646664 3.371827 3.208788 5.934788 5.800113 6.633397 6.738216 7.899785 7.990130 5.809827 8.485817 2.446946 3.828547 1.761780 0.000000 8.727465 4.147359 4.527958 5.000721 5.394861 3.247908 3.004199 2.186662 2.187536 1.093255 4.462973 4.423395 3.200810 5.178003 4.958232 4.459301 4.804948 4.842756 5.610849 6.181636 6.807066 5.452904 7.029795 2.884743 2.282795 3.018460 2.398755 0.000000 8.617182 3.463133 5.240328 5.929999 6.552871 3.202770 3.321614 2.201850 2.188868 1.092974 4.650606 4.634758 2.563237 4.896087 5.526287 4.066259 5.684319 4.859500 5.001885 6.232851 6.346304 6.629414 6.850584 3.750734 2.953768 2.350223 2.793456 1.756920 0.000000 8.806296 3.106635 3.361247 3.108343 5.258048 2.723676 2.151443 4.175615 3.501081 4.532864 1.096547 2.791680 5.348257 2.143142 2.132383 5.846005 4.696810 6.627550 5.975289 7.405499 6.823028 4.401682 7.474353 2.588937 4.509637 3.702019 3.987870 5.145346 5.331540 0.000000 6.635827 2.598054 2.061602 2.605008 4.189571 2.168973 2.886215 3.535869 4.269589 4.608000 2.978512 1.091049 4.333987 3.922860 4.103074 4.290160 3.278704 4.957017 4.227390 5.482893 4.827055 3.805467 5.405132 3.150458 3.700250 4.564055 5.079860 5.248696 5.370629 2.205382 0.000000 5.101512 2.603535 2.062481 3.291679 3.919316 2.164671 3.525827 2.839143 4.560712 4.296610 4.249155 1.087622 3.148368 5.127860 5.428945 2.679779 2.662367 3.265109 2.668530 3.749666 3.238174 4.126693 3.716721 3.711140 2.888181 4.905824 5.503053 4.898307 4.919790 3.763102 1.761841 0.000000 6.545110 2.466602 4.837636 5.936306 6.433835 2.853100 3.992965 2.162308 3.712416 2.834868 5.163797 3.824749 1.091709 5.367767 6.470279 2.145966 5.228629 3.401808 2.651253 4.570486 4.037264 6.737767 4.802230 4.595823 3.047331 3.615142 4.719842 3.693392 2.545069 5.383108 4.544526 3.560839 0.000000 6.511218 3.797057 4.915095 6.016007 5.968980 3.527241 4.486212 2.133465 4.074553 2.674169 5.927747 4.374267 1.095068 6.431862 6.984634 2.126846 4.906759 2.703598 3.315680 4.058360 4.493512 6.509062 4.769910 4.720985 2.492548 4.352436 4.877693 3.032554 2.439167 6.228180 5.336053 4.131837 1.756403 0.000000 7.520250 0.964653 3.917187 4.532626 6.093042 1.975795 2.672912 3.263375 3.391498 3.906981 2.767062 2.544949 3.750265 2.777883 4.300613 4.223946 5.039082 5.387160 4.043818 6.207678 5.073895 5.769522 6.053062 3.602197 4.052148 3.115436 4.361491 4.885337 4.282757 2.585776 2.337494 2.890121 3.392242 4.759128 0.000000 9.583208 2.615805 5.230504 5.405634 7.296625 3.244232 2.855046 4.405359 3.162413 4.326597 2.212013 4.142709 5.170503 1.092351 3.486916 6.013977 6.466507 7.165575 6.005386 8.127171 7.115410 6.677569 8.084487 3.886732 5.235281 2.544038 3.767428 5.244917 4.635198 2.571230 3.796329 4.786987 4.705589 5.987679 2.070072 0.000000 10.881276 3.882707 5.823318 5.703838 7.624282 4.014004 2.941375 4.919115 2.846744 4.334812 2.185300 5.072087 5.960047 1.094390 2.725417 7.031269 7.018967 8.052295 7.302909 9.142359 8.484097 6.856659 9.315429 3.754736 5.628865 2.362683 2.908496 5.013767 4.702808 3.061949 4.850986 5.908181 5.628881 6.577875 3.580731 1.760529 0.000000 10.726152 4.105999 5.726571 5.480759 7.628014 4.354063 3.531555 5.646274 4.100035 5.498743 2.169706 4.935684 6.656154 1.094653 2.766076 7.433274 7.045393 8.455791 7.447612 9.352694 8.443755 6.730402 9.327302 4.285421 6.278620 3.737076 4.345990 6.230528 5.989888 2.425810 4.349079 5.765617 6.338066 7.466873 3.427533 1.765247 1.763802 0.000000 11.118201 4.989304 5.114018 4.502752 6.334864 4.313917 2.782338 5.062933 3.103870 4.470313 2.181018 5.039446 6.502053 2.806561 1.095627 7.481388 6.163056 8.129720 8.049712 9.185817 9.115823 5.357338 9.618952 2.766446 5.295408 3.525363 2.617399 4.644341 5.252248 3.055865 4.947187 6.087696 6.603176 6.999735 4.840021 3.796674 2.578698 3.208084 0.000000 11.180324 5.257604 5.211097 4.423581 6.563488 4.763813 3.489937 5.907716 4.316882 5.691114 2.183462 5.079909 7.281895 2.706188 1.094920 8.027628 6.413380 8.720616 8.343242 9.602276 9.258817 5.408960 9.832451 3.579813 6.145371 4.556229 4.152701 6.030781 6.495587 2.496066 4.620318 6.131852 7.326247 7.973711 4.802382 3.748611 2.972468 2.513005 1.767756 0.000000 10.196034 4.968998 3.933854 3.012898 4.966420 4.031343 2.775134 4.952696 3.794990 4.860367 2.185401 4.204896 6.442665 3.470827 1.093525 7.111210 4.972176 7.575577 7.631376 8.444840 8.496874 3.823360 8.854831 2.341490 4.916079 4.431373 3.642321 4.980918 5.836979 2.461970 4.031481 5.291045 6.737567 7.048722 4.766750 4.353544 3.766672 3.738058 1.771546 1.769879 0.000000 4.843860 4.754520 2.130490 3.234124 2.154959 3.723770 4.673299 3.522310 5.553493 4.868559 5.711376 2.848177 3.918718 6.945081 6.423970 3.272620 1.078381 2.691457 3.959118 2.952616 4.151637 3.159163 3.689689 4.242807 2.722268 6.278356 6.241434 4.919983 5.622334 5.386757 3.727538 2.580888 4.845918 4.395084 5.232439 6.859396 7.549965 7.654807 6.943902 7.276953 5.897702 0.000000 4.874392 5.059340 4.307228 5.499310 4.566612 4.364969 5.466224 3.244160 5.638855 4.351480 6.869123 4.358532 2.721551 7.787746 7.765355 2.154027 3.627364 1.085403 3.387623 2.140099 3.870275 5.554971 3.376162 5.286822 2.696625 6.218208 6.372873 4.338910 4.628295 6.872790 5.418064 3.870815 3.741403 2.556340 5.883254 7.482300 8.151103 8.715814 7.989822 8.755484 7.480956 2.750660 0.000000 4.876576 2.934656 4.906757 6.143480 6.599153 3.645059 5.134683 3.701862 5.475487 4.910345 5.932036 3.721323 2.746788 6.153015 7.382613 2.150895 5.273997 3.386490 1.084169 3.872251 2.142390 6.981440 3.377562 5.727995 4.289282 5.343248 6.561871 5.756939 4.891197 5.695519 4.158370 2.932306 2.425985 3.623535 3.452303 5.348914 6.767437 6.871001 7.836426 8.063010 7.572872 4.750432 4.288871 0.000000 2.873004 6.520475 5.210664 6.416295 5.084400 5.978196 7.255732 5.299512 7.756395 6.640095 8.442938 5.380869 4.681717 9.417647 9.378501 3.419025 4.268981 2.157740 3.871227 1.083113 3.405533 6.285586 2.154140 7.052321 4.745691 8.287733 8.559603 6.713064 6.960222 8.156787 6.247959 4.580189 5.520632 4.775180 7.168076 9.052251 9.979629 10.206304 9.811464 10.259851 8.981931 3.200367 2.471058 4.955350 0.000000 2.872909 5.054129 5.725162 6.986169 6.978202 5.479325 7.015169 5.595400 7.642781 7.022780 7.705746 4.885577 4.696807 8.121844 9.071535 3.416488 5.743817 3.868030 2.157843 3.405550 1.083122 7.586589 2.152840 7.396243 5.806531 7.655794 8.706351 7.710845 7.139522 7.199099 5.199902 3.825489 4.726947 5.422177 5.357516 7.389145 8.889054 8.688054 9.694061 9.682965 9.067254 5.032814 4.953376 2.473070 4.298259 0.000000 8.616133 6.575122 3.138551 2.102243 2.154950 5.275978 4.994291 5.735649 6.183463 6.348293 5.260993 4.490160 6.977852 6.790112 4.927589 6.976294 3.144137 6.731752 7.599364 7.119528 7.953988 1.079583 7.712344 4.065874 5.001449 7.099617 6.302369 6.134717 7.427473 4.936713 4.669657 5.171213 7.735429 7.474050 6.620862 7.317994 7.314474 7.144110 5.516116 5.489875 3.897639 4.173416 6.526094 8.041244 7.226247 8.630593 0.000000 C18H24ClN3O 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 0 0 309.66509999999977 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3936918 0.1472931 0.1266294 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= 658 RedAO= T EigKep= 1.15D-06 NBF= 658 NBsUse= 657 1.00D-06 EigRej= 7.70D-07 NBFU= 657 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= 678 677 678 678 678 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1400.40272433474 -1400.40272433486 -0.000000000126 -1400.40272433 2 1.395092739018e+03 -7.596075588106e+03 2.641698846587e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245781245 LenY= 4245316803 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 5.0257 246.70 0.0097 0.000 87 91 0.21104 88 91 -0.24729 89 90 0.59880 89 91 0.13788 -1400.21803217 2 Singlet-A 5.5146 224.83 0.2139 0.000 87 90 -0.16117 88 90 0.18371 89 90 -0.16179 89 91 0.63501 3 Singlet-A 5.7139 216.99 0.0016 0.000 88 91 0.11864 89 90 0.13634 89 92 0.66760 4 Singlet-A 5.7962 213.91 0.0003 0.000 89 93 0.52260 89 94 -0.40970 89 95 -0.17064 5 Singlet-A 5.9184 209.49 0.0099 0.000 87 90 0.42466 88 90 0.52181 88 91 0.13576 6 Singlet-A 6.0200 205.95 0.0120 0.000 87 91 0.39254 88 90 -0.15302 88 91 0.54783 7 Singlet-A 6.1034 203.14 0.0023 0.000 89 93 0.33296 89 94 0.51349 89 95 -0.30309 89 97 0.10964 8 Singlet-A 6.2266 199.12 0.1121 0.000 85 92 0.17056 86 90 -0.31082 87 90 -0.32067 87 91 -0.16741 88 90 0.11225 88 91 0.11889 88 92 0.39853 9 Singlet-A 6.2556 198.20 0.0473 0.000 84 92 -0.17875 85 90 0.22155 85 92 0.38922 86 90 -0.24753 86 92 -0.15385 87 90 0.19405 87 92 0.12917 88 90 -0.13821 88 92 -0.22609 10 Singlet-A 6.2931 197.01 0.3030 0.000 85 92 0.10132 86 90 0.10663 86 91 0.12897 87 90 -0.13280 87 91 0.45215 88 90 0.23624 88 91 -0.17265 89 90 -0.22220 89 91 -0.13446 89 92 0.13465 PT66702.899S Sun Sep 5 22:53:32 2021 GINC-CIBELES2-323 PAULAPLA 05-Sep-2021 0 Electronic spectrum ipconazole_RSR CONF88 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1400.4027243 RMSD=4.043e-09 PG=C01 [X(C18H24Cl1N3O1)] 0 5.4306864224 0.8997126479 1.0163210615 0 -1.668391677 1.4444771326 1.0383413437 0 -0.2048886163 -1.8750490092 0.1891544628 0 -1.0038282394 -2.9714154521 0.2935317444 0 0.7565123049 -3.4067243338 -1.0511513746 0 -1.5175840622 0.3065407297 0.1681972431 0 -2.8812012993 -0.3540928712 -0.1639303489 0 -1.0437789629 0.8370450736 -1.2140349644 0 -3.5195794048 0.6542173086 -1.1301509755 0 -2.3496097596 1.1248546024 -2.0149058031 0 -3.7559125706 -0.8412359926 1.0174421157 0 -0.5109330783 -0.6289547294 0.8813287863 0 -0.1031787638 2.0606004357 -1.2021266165 0 -4.6504435888 0.2373969113 1.6514806883 0 -4.6274040392 -2.0254231235 0.5710643233 0 1.2807514418 1.808472489 -0.6515149869 0 0.8385148493 -2.1580378517 -0.6115494748 0 2.227477602 1.1130807263 -1.4138007088 0 1.6510794541 2.2384833266 0.6266954362 0 3.4976420481 0.8303416611 -0.9163483712 0 2.9171653556 1.9683403054 1.1452254379 0 -0.3876784873 -3.8586973732 -0.4679338734 0 3.8240659456 1.2590480188 0.3662864066 0 -2.6229817879 -1.2429791357 -0.7506258907 0 -0.5155229636 0.0130866887 -1.7014031034 0 -3.9254675621 1.5007743966 -0.5721702881 0 -4.3386313401 0.217042788 -1.7058359764 0 -2.3296401417 0.5832405097 -2.9643590086 0 -2.4363789763 2.1874084327 -2.2558258264 0 -3.0819939185 -1.2158078043 1.7971502121 0 -0.9009573945 -0.8960665627 1.8646496738 0 0.4279725516 -0.0993818279 1.0260057287 0 -0.5821576781 2.8737119917 -0.6532574547 0 -0.005897415 2.3925347656 -2.2411310815 0 -2.0357661012 1.1474281454 1.8793839147 0 -4.1049445391 1.1388700912 1.9395907258 0 -5.4446714754 0.5446888747 0.9641208283 0 -5.1321391103 -0.1603130174 2.5504033545 0 -5.2985518087 -1.7294476107 -0.242789916 0 -5.248058919 -2.3896144007 1.3962930236 0 -4.013666606 -2.858713267 0.2178648083 0 1.6143771418 -1.4421154384 -0.8315447833 0 1.9697464873 0.7795188743 -2.4140056717 0 0.9368781423 2.7807805973 1.2360008013 0 4.2185637259 0.2878164676 -1.5155743954 0 3.1891904689 2.3030800132 2.1387568815 0 -0.7705051862 -4.859250278 -0.60149169 Gaussian 16 5-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C18H24ClN3O)] 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 0 0 309.66509999999977 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RSR/octanol/CONF88 #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 ipconazole_RSR CONF88 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 46 47 35 16 14 14 14 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 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 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 1 1 1 1 1 1 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1259 A 1121 A 1121 1615 1259 89 89 2158.9480633509 47 47 47 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 -0.0609074272 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 7.119983 0.000000 6.335867 3.725884 0.000000 7.543940 4.527305 1.360595 0.000000 6.683393 5.812082 2.192870 2.257535 0.000000 7.024929 1.440414 2.546162 3.320339 4.521799 0.000000 8.488374 2.480165 3.098488 3.253333 4.831012 1.551192 0.000000 6.848147 2.415018 3.166723 4.096184 4.612717 1.554507 2.428508 0.000000 9.207327 2.958676 4.373206 4.636927 5.897665 2.411342 1.535512 2.483959 0.000000 8.352966 3.144604 4.296176 4.890750 5.577815 2.475448 2.428165 1.558660 1.540493 0.000000 9.350107 3.095588 3.790066 3.554670 5.587735 2.654943 1.548570 3.892530 2.627621 3.877929 0.000000 6.136602 2.379807 1.457916 2.464868 3.613433 1.548242 2.605050 2.612208 3.839861 3.852889 3.254763 0.000000 6.073947 2.801642 4.175565 5.326288 5.536561 2.637244 3.824396 1.543359 3.695252 2.565674 5.166198 3.426479 0.000000 10.122810 3.274999 5.134568 5.043640 7.058258 3.466947 2.603036 4.645297 3.031512 4.418575 1.538064 4.298749 5.669635 0.000000 10.484267 4.584137 4.441521 3.755293 5.790175 3.907856 2.526418 4.921653 3.361827 4.669030 1.536571 4.357949 6.348890 2.507625 0.000000 4.563933 3.418414 4.059825 5.381426 5.256692 3.280001 4.715536 2.581384 4.960300 3.937727 5.930797 3.391282 1.510630 6.553712 7.148409 0.000000 5.752203 4.688799 1.345325 2.207936 1.326345 3.497621 4.158229 3.588390 5.212553 4.786536 5.049390 2.527408 4.362623 6.402193 5.593964 3.991287 0.000000 4.026359 4.615260 4.173103 5.480824 4.766958 4.144721 5.460162 3.288954 5.772320 4.616405 6.747685 3.975072 2.524789 7.580803 7.796108 1.400336 3.643219 0.000000 4.028591 3.437846 4.534006 5.856840 5.956827 3.739392 5.280919 3.551701 5.686134 4.921762 6.234815 3.600186 2.540404 6.690570 7.589687 1.398526 4.639279 2.400498 0.000000 2.734353 5.557507 4.716991 6.015015 5.048237 5.157819 6.531360 4.551172 7.022687 5.956838 7.690759 4.629240 3.815903 8.563681 8.739803 2.437515 4.011767 1.393097 2.788125 0.000000 2.734295 4.616621 5.043108 6.364021 6.195467 4.835614 6.381899 4.747106 6.952405 6.199743 7.241548 4.308995 3.826363 7.779535 8.555719 2.435505 4.943080 2.784915 1.394570 2.425300 0.000000 7.661517 5.659748 2.097627 1.321643 1.361468 4.362403 4.311882 4.799701 5.532968 5.574772 4.759876 3.502419 5.971437 6.280213 4.734521 5.910514 2.101528 5.696691 6.521530 6.106053 6.890475 0.000000 1.769999 5.536527 5.107486 6.419554 5.760941 5.429524 6.916933 5.135311 7.518928 6.618335 7.892482 4.756263 4.304144 8.632080 9.069566 2.793964 4.641784 2.395644 2.397702 1.391220 1.390076 6.680272 0.000000 8.519085 3.366611 2.670182 2.588323 4.024064 2.113564 1.095905 2.652382 2.132435 2.698105 2.137988 2.738805 4.179342 3.474512 2.525231 4.955836 3.583104 5.433026 5.682006 6.464376 6.678327 3.452315 7.005145 0.000000 6.597692 3.299119 2.689936 3.622908 3.706212 2.141412 2.845185 1.093384 3.124377 2.167530 4.315334 2.661342 2.147468 5.328200 5.121249 2.748141 2.781183 2.969302 3.881572 4.170097 4.869257 4.065526 4.965863 2.631171 0.000000 9.509059 2.773321 5.081191 5.411645 6.799552 2.787874 2.167414 3.025997 1.092129 2.169361 2.835600 4.278721 3.914095 2.658258 3.772767 5.215907 6.006995 6.222329 5.751467 7.461266 7.070339 6.422675 7.809891 3.042450 3.887943 0.000000 10.164435 4.020856 5.005563 5.028384 6.286556 3.387967 2.197219 3.388558 1.092420 2.208133 2.979221 4.696851 4.646664 3.371827 3.208788 5.934788 5.800113 6.633397 6.738216 7.899785 7.990130 5.809827 8.485817 2.446946 3.828547 1.761780 0.000000 8.727465 4.147359 4.527958 5.000721 5.394861 3.247908 3.004199 2.186662 2.187536 1.093255 4.462973 4.423395 3.200810 5.178003 4.958232 4.459301 4.804948 4.842756 5.610849 6.181636 6.807066 5.452904 7.029795 2.884743 2.282795 3.018460 2.398755 0.000000 8.617182 3.463133 5.240328 5.929999 6.552871 3.202770 3.321614 2.201850 2.188868 1.092974 4.650606 4.634758 2.563237 4.896087 5.526287 4.066259 5.684319 4.859500 5.001885 6.232851 6.346304 6.629414 6.850584 3.750734 2.953768 2.350223 2.793456 1.756920 0.000000 8.806296 3.106635 3.361247 3.108343 5.258048 2.723676 2.151443 4.175615 3.501081 4.532864 1.096547 2.791680 5.348257 2.143142 2.132383 5.846005 4.696810 6.627550 5.975289 7.405499 6.823028 4.401682 7.474353 2.588937 4.509637 3.702019 3.987870 5.145346 5.331540 0.000000 6.635827 2.598054 2.061602 2.605008 4.189571 2.168973 2.886215 3.535869 4.269589 4.608000 2.978512 1.091049 4.333987 3.922860 4.103074 4.290160 3.278704 4.957017 4.227390 5.482893 4.827055 3.805467 5.405132 3.150458 3.700250 4.564055 5.079860 5.248696 5.370629 2.205382 0.000000 5.101512 2.603535 2.062481 3.291679 3.919316 2.164671 3.525827 2.839143 4.560712 4.296610 4.249155 1.087622 3.148368 5.127860 5.428945 2.679779 2.662367 3.265109 2.668530 3.749666 3.238174 4.126693 3.716721 3.711140 2.888181 4.905824 5.503053 4.898307 4.919790 3.763102 1.761841 0.000000 6.545110 2.466602 4.837636 5.936306 6.433835 2.853100 3.992965 2.162308 3.712416 2.834868 5.163797 3.824749 1.091709 5.367767 6.470279 2.145966 5.228629 3.401808 2.651253 4.570486 4.037264 6.737767 4.802230 4.595823 3.047331 3.615142 4.719842 3.693392 2.545069 5.383108 4.544526 3.560839 0.000000 6.511218 3.797057 4.915095 6.016007 5.968980 3.527241 4.486212 2.133465 4.074553 2.674169 5.927747 4.374267 1.095068 6.431862 6.984634 2.126846 4.906759 2.703598 3.315680 4.058360 4.493512 6.509062 4.769910 4.720985 2.492548 4.352436 4.877693 3.032554 2.439167 6.228180 5.336053 4.131837 1.756403 0.000000 7.520250 0.964653 3.917187 4.532626 6.093042 1.975795 2.672912 3.263375 3.391498 3.906981 2.767062 2.544949 3.750265 2.777883 4.300613 4.223946 5.039082 5.387160 4.043818 6.207678 5.073895 5.769522 6.053062 3.602197 4.052148 3.115436 4.361491 4.885337 4.282757 2.585776 2.337494 2.890121 3.392242 4.759128 0.000000 9.583208 2.615805 5.230504 5.405634 7.296625 3.244232 2.855046 4.405359 3.162413 4.326597 2.212013 4.142709 5.170503 1.092351 3.486916 6.013977 6.466507 7.165575 6.005386 8.127171 7.115410 6.677569 8.084487 3.886732 5.235281 2.544038 3.767428 5.244917 4.635198 2.571230 3.796329 4.786987 4.705589 5.987679 2.070072 0.000000 10.881276 3.882707 5.823318 5.703838 7.624282 4.014004 2.941375 4.919115 2.846744 4.334812 2.185300 5.072087 5.960047 1.094390 2.725417 7.031269 7.018967 8.052295 7.302909 9.142359 8.484097 6.856659 9.315429 3.754736 5.628865 2.362683 2.908496 5.013767 4.702808 3.061949 4.850986 5.908181 5.628881 6.577875 3.580731 1.760529 0.000000 10.726152 4.105999 5.726571 5.480759 7.628014 4.354063 3.531555 5.646274 4.100035 5.498743 2.169706 4.935684 6.656154 1.094653 2.766076 7.433274 7.045393 8.455791 7.447612 9.352694 8.443755 6.730402 9.327302 4.285421 6.278620 3.737076 4.345990 6.230528 5.989888 2.425810 4.349079 5.765617 6.338066 7.466873 3.427533 1.765247 1.763802 0.000000 11.118201 4.989304 5.114018 4.502752 6.334864 4.313917 2.782338 5.062933 3.103870 4.470313 2.181018 5.039446 6.502053 2.806561 1.095627 7.481388 6.163056 8.129720 8.049712 9.185817 9.115823 5.357338 9.618952 2.766446 5.295408 3.525363 2.617399 4.644341 5.252248 3.055865 4.947187 6.087696 6.603176 6.999735 4.840021 3.796674 2.578698 3.208084 0.000000 11.180324 5.257604 5.211097 4.423581 6.563488 4.763813 3.489937 5.907716 4.316882 5.691114 2.183462 5.079909 7.281895 2.706188 1.094920 8.027628 6.413380 8.720616 8.343242 9.602276 9.258817 5.408960 9.832451 3.579813 6.145371 4.556229 4.152701 6.030781 6.495587 2.496066 4.620318 6.131852 7.326247 7.973711 4.802382 3.748611 2.972468 2.513005 1.767756 0.000000 10.196034 4.968998 3.933854 3.012898 4.966420 4.031343 2.775134 4.952696 3.794990 4.860367 2.185401 4.204896 6.442665 3.470827 1.093525 7.111210 4.972176 7.575577 7.631376 8.444840 8.496874 3.823360 8.854831 2.341490 4.916079 4.431373 3.642321 4.980918 5.836979 2.461970 4.031481 5.291045 6.737567 7.048722 4.766750 4.353544 3.766672 3.738058 1.771546 1.769879 0.000000 4.843860 4.754520 2.130490 3.234124 2.154959 3.723770 4.673299 3.522310 5.553493 4.868559 5.711376 2.848177 3.918718 6.945081 6.423970 3.272620 1.078381 2.691457 3.959118 2.952616 4.151637 3.159163 3.689689 4.242807 2.722268 6.278356 6.241434 4.919983 5.622334 5.386757 3.727538 2.580888 4.845918 4.395084 5.232439 6.859396 7.549965 7.654807 6.943902 7.276953 5.897702 0.000000 4.874392 5.059340 4.307228 5.499310 4.566612 4.364969 5.466224 3.244160 5.638855 4.351480 6.869123 4.358532 2.721551 7.787746 7.765355 2.154027 3.627364 1.085403 3.387623 2.140099 3.870275 5.554971 3.376162 5.286822 2.696625 6.218208 6.372873 4.338910 4.628295 6.872790 5.418064 3.870815 3.741403 2.556340 5.883254 7.482300 8.151103 8.715814 7.989822 8.755484 7.480956 2.750660 0.000000 4.876576 2.934656 4.906757 6.143480 6.599153 3.645059 5.134683 3.701862 5.475487 4.910345 5.932036 3.721323 2.746788 6.153015 7.382613 2.150895 5.273997 3.386490 1.084169 3.872251 2.142390 6.981440 3.377562 5.727995 4.289282 5.343248 6.561871 5.756939 4.891197 5.695519 4.158370 2.932306 2.425985 3.623535 3.452303 5.348914 6.767437 6.871001 7.836426 8.063010 7.572872 4.750432 4.288871 0.000000 2.873004 6.520475 5.210664 6.416295 5.084400 5.978196 7.255732 5.299512 7.756395 6.640095 8.442938 5.380869 4.681717 9.417647 9.378501 3.419025 4.268981 2.157740 3.871227 1.083113 3.405533 6.285586 2.154140 7.052321 4.745691 8.287733 8.559603 6.713064 6.960222 8.156787 6.247959 4.580189 5.520632 4.775180 7.168076 9.052251 9.979629 10.206304 9.811464 10.259851 8.981931 3.200367 2.471058 4.955350 0.000000 2.872909 5.054129 5.725162 6.986169 6.978202 5.479325 7.015169 5.595400 7.642781 7.022780 7.705746 4.885577 4.696807 8.121844 9.071535 3.416488 5.743817 3.868030 2.157843 3.405550 1.083122 7.586589 2.152840 7.396243 5.806531 7.655794 8.706351 7.710845 7.139522 7.199099 5.199902 3.825489 4.726947 5.422177 5.357516 7.389145 8.889054 8.688054 9.694061 9.682965 9.067254 5.032814 4.953376 2.473070 4.298259 0.000000 8.616133 6.575122 3.138551 2.102243 2.154950 5.275978 4.994291 5.735649 6.183463 6.348293 5.260993 4.490160 6.977852 6.790112 4.927589 6.976294 3.144137 6.731752 7.599364 7.119528 7.953988 1.079583 7.712344 4.065874 5.001449 7.099617 6.302369 6.134717 7.427473 4.936713 4.669657 5.171213 7.735429 7.474050 6.620862 7.317994 7.314474 7.144110 5.516116 5.489875 3.897639 4.173416 6.526094 8.041244 7.226247 8.630593 0.000000 C18H24ClN3O 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 0 0 309.66509999999977 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3936918 0.1472931 0.1266294 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= 1121 RedAO= T EigKep= 1.05D-06 NBF= 1121 NBsUse= 1118 1.00D-06 EigRej= 8.54D-07 NBFU= 1118 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= 1247 1246 1247 1247 1247 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1400.40895447844 -1400.46705025110 -0.058095772662 -1400.46700796805 0.000042283057 -1400.46732491634 -0.000316948297 -1400.46735434947 -0.000029433130 -1400.46735803120 -0.000003681728 -1400.46735836215 -0.000000330951 -1400.46735838594 -0.000000023791 -1400.46735839055 -0.000000004612 -1400.46735839081 -0.000000000254 -1400.46735839099 -0.000000000184 -1400.46735839053 0.000000000462 -1400.46735839 12 1.394817321382e+03 -7.596165458509e+03 2.641999500571e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4243520709 LenY= 4241934369 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. PT55902.300S Sun Sep 5 23:32:27 2021 GINC-CIBELES2-323 PAULAPLA 05-Sep-2021 0 Single Point ipconazole_RSR CONF88 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1400.4673584 RMSD=3.214e-09 Dipole=-1.3077099,1.0901378,0.1973322 Quadrupole=-5.6281713,-5.5416203,11.1697916,0.892552,-2.5103258,-1.5798244 PG=C01 [X(C18H24Cl1N3O1)] 0 5.4306864224 0.8997126479 1.0163210615 0 -1.668391677 1.4444771326 1.0383413437 0 -0.2048886163 -1.8750490092 0.1891544628 0 -1.0038282394 -2.9714154521 0.2935317444 0 0.7565123049 -3.4067243338 -1.0511513746 0 -1.5175840622 0.3065407297 0.1681972431 0 -2.8812012993 -0.3540928712 -0.1639303489 0 -1.0437789629 0.8370450736 -1.2140349644 0 -3.5195794048 0.6542173086 -1.1301509755 0 -2.3496097596 1.1248546024 -2.0149058031 0 -3.7559125706 -0.8412359926 1.0174421157 0 -0.5109330783 -0.6289547294 0.8813287863 0 -0.1031787638 2.0606004357 -1.2021266165 0 -4.6504435888 0.2373969113 1.6514806883 0 -4.6274040392 -2.0254231235 0.5710643233 0 1.2807514418 1.808472489 -0.6515149869 0 0.8385148493 -2.1580378517 -0.6115494748 0 2.227477602 1.1130807263 -1.4138007088 0 1.6510794541 2.2384833266 0.6266954362 0 3.4976420481 0.8303416611 -0.9163483712 0 2.9171653556 1.9683403054 1.1452254379 0 -0.3876784873 -3.8586973732 -0.4679338734 0 3.8240659456 1.2590480188 0.3662864066 0 -2.6229817879 -1.2429791357 -0.7506258907 0 -0.5155229636 0.0130866887 -1.7014031034 0 -3.9254675621 1.5007743966 -0.5721702881 0 -4.3386313401 0.217042788 -1.7058359764 0 -2.3296401417 0.5832405097 -2.9643590086 0 -2.4363789763 2.1874084327 -2.2558258264 0 -3.0819939185 -1.2158078043 1.7971502121 0 -0.9009573945 -0.8960665627 1.8646496738 0 0.4279725516 -0.0993818279 1.0260057287 0 -0.5821576781 2.8737119917 -0.6532574547 0 -0.005897415 2.3925347656 -2.2411310815 0 -2.0357661012 1.1474281454 1.8793839147 0 -4.1049445391 1.1388700912 1.9395907258 0 -5.4446714754 0.5446888747 0.9641208283 0 -5.1321391103 -0.1603130174 2.5504033545 0 -5.2985518087 -1.7294476107 -0.242789916 0 -5.248058919 -2.3896144007 1.3962930236 0 -4.013666606 -2.858713267 0.2178648083 0 1.6143771418 -1.4421154384 -0.8315447833 0 1.9697464873 0.7795188743 -2.4140056717 0 0.9368781423 2.7807805973 1.2360008013 0 4.2185637259 0.2878164676 -1.5155743954 0 3.1891904689 2.3030800132 2.1387568815 0 -0.7705051862 -4.859250278 -0.60149169