Gaussian 16 GINC-BELVIS25 PAULAPLA Optimization ipconazole_RSS CONF9 octanol EM64L-G16RevC.01 23-Jul-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-2558919/Gau-30833.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2558919/" chk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RSS/octanol/CONF9/opt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization ipconazole_RSS CONF9 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 1.7361 1.4079 0.9698 1.337 1.4469 1.3333 1.3103 1.313 1.345 1.5463 1.5707 1.537 1.5227 1.5384 1.0989 1.5404 1.5308 1.0946 1.5221 1.0914 1.094 1.0907 1.0941 1.5279 1.5281 1.0961 1.0888 1.0913 1.5038 1.0919 1.0945 1.0922 1.0919 1.0898 1.0931 1.0915 1.0919 1.3937 1.3915 1.0789 1.385 1.0841 1.3877 1.0833 1.3859 1.0819 1.3841 1.0819 1.0786 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 109.2819 120.9259 109.4358 129.5576 103.1325 102.8765 107.1781 114.6848 109.7463 103.8296 110.9927 110.2308 104.12 118.2741 103.1359 117.4311 105.9993 106.4013 105.6877 115.3187 108.9617 110.8918 107.9828 107.7802 102.0134 112.901 111.54 112.6912 110.781 106.9831 105.5042 111.9679 109.8348 113.6066 109.0424 106.8628 114.7501 109.7889 107.8642 108.8365 108.25 107.0683 113.077 106.6446 107.5633 110.8622 110.4624 108.0075 115.3521 109.8303 107.039 110.1814 108.0343 105.9188 111.4507 110.0862 113.9259 106.9581 107.2902 106.7836 111.3293 111.6459 111.3336 107.5651 107.2377 107.506 120.119 121.899 117.9704 110.19 122.9447 126.8617 121.5461 119.8997 118.554 121.4272 119.7917 118.7808 119.0254 120.2682 120.7058 119.1088 120.2408 120.6499 114.3601 121.8901 123.7486 119.4554 119.6206 120.9193 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 162.9481 -82.3786 42.3261 177.3577 0.3255 59.5994 -178.3005 -62.6384 -124.0314 -1.9313 113.7308 0.1276 179.4799 -176.5699 2.7824 -0.6849 179.6953 -0.5082 -179.8288 0.7611 -179.6272 153.6863 -73.8837 43.1651 31.9322 164.3621 -78.5891 -86.4861 45.9439 162.9927 -124.7666 -1.9036 119.4116 -8.1579 114.7052 -123.9796 110.7843 -126.3527 -5.0374 -63.4689 176.824 57.1334 178.247 58.5399 -61.1507 63.7732 -55.9339 -175.6245 -43.6515 -164.8527 74.641 -176.5647 62.2341 -58.2722 64.7644 -56.4368 -176.9431 -89.7866 147.2768 30.9367 36.4602 -86.4765 157.1835 154.9165 31.9799 -84.3602 -18.5425 -142.5991 98.8448 -144.1804 91.763 -26.793 97.9451 -26.1114 -144.6675 75.2718 -49.9462 -164.4951 -164.6781 70.1039 -44.4451 -46.6804 -171.8983 73.5527 38.3375 161.3554 -79.5835 159.6839 -77.2982 41.7628 -80.4947 42.5232 161.5843 -65.8813 175.6059 55.6981 57.5655 -60.9473 179.145 173.608 55.0951 -64.8126 60.6422 -59.5911 -179.752 -65.7178 174.0489 53.8881 177.4825 57.2493 -62.9116 64.4738 -116.7862 -170.4899 8.2501 -55.2136 123.5264 179.3558 -0.4554 0.567 -179.2442 -179.0875 0.6911 -0.3215 179.4571 -0.3285 179.3982 179.4851 -0.7882 -0.1549 -179.9053 -179.9356 0.3139 179.0411 -0.1698 -0.6844 -179.8953 -178.8029 0.4067 0.9465 -179.8439 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2213.1940025813 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= 1.05D-06 NBF= 658 NBsUse= 656 1.00D-06 EigRej= 8.90D-07 NBFU= 656 Berny optimization. local minimum Step number 15 out of a maximum of 282 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00223 0.00376 0.00394 0.00429 0.00502 0.00626 0.00765 0.00875 0.01128 0.01382 0.01706 0.02039 0.02175 0.02212 0.02227 0.02271 0.02276 0.02279 0.02284 0.02289 0.02419 0.02532 0.02618 0.02753 0.03014 0.03474 0.03736 0.03851 0.04162 0.04329 0.04469 0.04876 0.04975 0.05197 0.05213 0.05243 0.05311 0.05378 0.05437 0.05501 0.05548 0.05658 0.05770 0.05878 0.06251 0.06769 0.06810 0.06988 0.07241 0.07366 0.07840 0.09665 0.09826 0.10189 0.11818 0.13095 0.13817 0.14893 0.15454 0.15941 0.15984 0.15998 0.15999 0.16000 0.16000 0.16000 0.16007 0.16012 0.16020 0.16036 0.16224 0.16687 0.17342 0.18055 0.20469 0.21033 0.21671 0.22005 0.22214 0.23194 0.23620 0.24441 0.25000 0.25131 0.25915 0.26910 0.27470 0.28296 0.28696 0.28928 0.29019 0.29415 0.29577 0.29770 0.30878 0.32108 0.32354 0.33864 0.34122 0.34314 0.34317 0.34350 0.34458 0.34503 0.34575 0.34593 0.34604 0.34627 0.34645 0.34669 0.34706 0.34962 0.35182 0.35503 0.35601 0.35768 0.35770 0.36106 0.36130 0.36394 0.39208 0.41177 0.43176 0.43371 0.47142 0.47620 0.48042 0.48350 0.49479 0.52968 0.53280 0.56408 0.60272 0.62906 0.64721 -1.12664971e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 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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1.96974 1.93364 1.87321 1.84963 1.95249 1.90858 1.97945 1.90322 1.86979 2.00213 1.91845 1.86989 1.90703 1.89011 1.87139 1.97499 1.85923 1.87354 1.92930 1.91898 1.90538 2.01846 1.90505 1.86578 1.91869 1.88619 1.86276 1.93657 1.91927 1.97855 1.87423 1.87781 1.87331 1.93584 1.94232 1.93918 1.88272 1.87848 1.88272 2.09846 2.12381 2.06085 1.92462 2.14291 2.21564 2.12077 2.08936 2.07305 2.11936 2.08745 2.07632 2.07271 2.10651 2.10391 2.07334 2.10555 2.10428 1.99450 2.12767 2.16098 2.08074 2.08317 2.11925 2.85862 -1.42682 0.74935 3.11826 0.00183 1.08124 -3.07846 -1.03919 -2.09120 0.03229 2.07155 0.00159 3.13827 -3.11200 0.02468 -0.00473 3.12854 -0.00419 -3.14060 0.00568 -3.12741 2.70976 -1.25631 0.77823 0.59268 2.90980 -1.33885 -1.49384 0.82328 2.85781 -2.22827 -0.08681 2.02133 -0.20243 1.93903 -2.23602 1.89486 -2.24686 -0.13872 -1.12403 3.07551 0.97063 3.10348 1.01984 -1.08505 1.08835 -0.99530 -3.10018 -0.75764 -2.87814 1.30538 -3.07572 1.08696 -1.01270 1.12271 -0.99779 -3.09745 -1.58250 2.54382 0.51598 0.61975 -1.53711 2.71824 2.70407 0.54720 -1.48063 -0.26064 -2.42618 1.78852 -2.44664 1.67100 -0.39748 1.76912 -0.39642 -2.46490 1.32002 -0.85375 -2.86238 -2.87503 1.23439 -0.77424 -0.79578 -2.96954 1.30501 0.62807 2.77668 -1.42468 2.74606 -1.38851 0.69332 -1.43606 0.71255 2.79438 -1.15603 3.05619 0.95923 1.00692 -1.06405 3.12218 3.03990 0.96893 -1.12802 1.05657 -1.03956 -3.13793 -1.15488 3.03218 0.93381 3.08346 0.98734 -1.11103 1.14364 -2.01019 -2.97286 0.15649 -0.94604 2.18332 3.13967 -0.00526 0.00988 -3.13505 -3.14035 0.01247 -0.01074 -3.14111 -0.00008 3.12976 -3.13836 -0.00853 0.00178 -3.13255 3.13222 -0.00211 3.12581 -0.00936 -0.00404 -3.13921 -3.12663 0.00852 0.00770 -3.14033 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000001 0.000474 0.000090 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.425304e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 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 1.7709 1.4327 0.9715 1.3612 1.4611 1.3431 1.3234 1.3278 1.3589 1.5515 1.5803 1.5418 1.5322 1.5475 1.0979 1.5532 1.5413 1.0929 1.533 1.0925 1.0946 1.0929 1.0954 1.537 1.5368 1.0966 1.089 1.0899 1.512 1.0925 1.0961 1.0947 1.0947 1.0916 1.0959 1.0943 1.0948 1.3999 1.3983 1.0789 1.392 1.0851 1.3944 1.0843 1.3905 1.0828 1.3892 1.0831 1.0787 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 108.8966 121.0436 109.2892 129.6481 103.0641 103.0966 106.7675 114.3814 109.0654 104.0062 111.7078 110.7957 103.8456 118.0701 102.4744 117.9732 106.4352 106.4829 105.4267 115.0732 108.5472 111.0351 108.8686 107.7424 102.3715 112.6485 110.8802 112.8579 110.7896 107.3268 105.9767 111.8688 109.3529 113.4144 109.0459 107.1314 114.7139 109.9194 107.1368 109.2647 108.2954 107.2225 113.1584 106.5264 107.3466 110.5405 109.949 109.1699 115.6486 109.1515 106.9005 109.9328 108.0713 106.7285 110.9573 109.9662 113.3624 107.3856 107.5904 107.3328 110.9153 111.287 111.1072 107.872 107.6287 107.8716 120.2327 121.6857 118.078 110.2727 122.78 126.9465 121.5114 119.7113 118.777 121.4304 119.6023 118.9642 118.7578 120.6938 120.5449 118.7936 120.6387 120.5664 114.2764 121.9066 123.8152 119.2177 119.3573 121.424 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 163.7931 -81.7454 42.9395 178.6654 0.1045 61.9421 -176.3909 -59.5495 -119.822 1.8449 118.6864 0.0931 179.8093 -178.3056 1.4106 -0.2719 179.2526 -0.242 -179.9434 0.3274 -179.1867 155.2591 -71.9806 44.5901 33.9599 166.7202 -76.7091 -85.5881 47.1722 163.7429 -127.6729 -4.9757 115.8111 -11.6012 111.096 -128.1172 108.5647 -128.7382 -7.9513 -64.404 176.212 55.6116 177.8135 58.4294 -62.1709 62.3557 -57.0284 -177.6288 -43.4092 -164.9048 74.7933 -176.2252 62.2792 -58.0228 64.3278 -57.1678 -177.4697 -90.6683 145.7522 29.5659 35.5112 -88.0683 155.7454 154.9332 31.3537 -84.8326 -14.9308 -139.0079 102.4772 -140.1791 95.7438 -22.771 101.366 -22.7111 -141.2259 75.6341 -48.9137 -163.9994 -164.7244 70.7277 -44.3579 -45.5916 -170.1395 74.7749 35.9836 159.0901 -81.6297 157.3355 -79.558 39.7222 -82.283 40.8235 160.1037 -66.2367 175.1055 54.9591 57.6915 -60.9663 178.8873 174.1725 55.5147 -64.6317 60.5365 -59.5626 -179.7906 -66.1705 173.7304 53.5025 176.6689 56.5698 -63.6582 65.5291 -115.1718 -170.3289 8.9702 -54.1998 125.0993 179.8905 -0.3022 0.5665 -179.6262 -179.9296 0.7146 -0.6159 -179.9718 -0.0046 179.3216 -179.8137 -0.4874 0.1026 -179.4816 179.4625 -0.1218 179.0956 -0.5361 -0.2317 -179.8633 -179.143 0.4881 0.4416 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0642375967 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 6.627917 0.000000 5.874178 2.933858 0.000000 4.969735 2.820476 1.336989 0.000000 4.735124 4.804479 2.170267 2.231530 0.000000 7.126835 1.407882 2.489862 3.026860 4.535717 0.000000 8.634532 2.378862 3.842276 4.472200 5.957940 1.546271 0.000000 6.821367 2.509273 3.036197 3.659156 4.624051 1.570740 2.453428 0.000000 9.192169 3.605062 4.395932 5.296029 6.325545 2.420436 1.522742 2.437792 0.000000 8.275131 3.554016 4.318481 5.103449 5.971635 2.479604 2.366472 1.540378 1.522051 0.000000 9.580257 3.142249 4.423625 5.006975 6.587053 2.647911 1.538442 3.894485 2.616099 3.825279 0.000000 7.101968 2.409737 1.446897 2.422691 3.583344 1.537037 2.540929 2.549400 3.173833 3.484439 3.029088 0.000000 6.026187 2.815668 3.841833 4.005724 5.040335 2.620559 3.555293 1.530842 3.716730 2.529434 5.005071 3.736499 0.000000 10.308522 4.302467 4.669270 5.512756 6.705806 3.498169 2.582550 4.597610 3.004602 4.409518 1.527920 3.276992 5.946711 0.000000 10.741064 4.125732 5.892471 6.367743 8.062272 3.871796 2.508726 4.942136 3.355272 4.570525 1.528100 4.520545 5.858742 2.485418 0.000000 4.522556 3.165990 3.587882 3.370172 4.229462 3.314229 4.607717 2.564434 4.964430 3.887246 5.899551 4.029074 1.503805 6.795935 6.900511 0.000000 5.744253 4.204136 1.333303 2.179808 1.312998 3.617236 4.912390 3.750137 5.159236 4.950812 5.535293 2.515628 4.514686 5.538205 7.033985 4.093935 0.000000 3.986162 4.207773 3.607446 3.528045 3.575772 4.080663 5.456257 3.178299 5.589537 4.471426 6.727444 4.380718 2.511417 7.389234 7.876506 1.393699 3.632855 0.000000 3.989557 3.251873 4.136371 3.465318 4.683613 3.927696 5.205767 3.627833 5.874424 4.958209 6.322059 4.653001 2.531654 7.376158 7.226830 1.391515 4.794609 2.387025 0.000000 2.701985 5.081661 4.163229 3.774365 3.441344 5.152719 6.619536 4.473286 6.874221 5.830881 7.775127 5.231570 3.795917 8.410282 8.975155 2.424919 3.979569 1.384961 2.771385 0.000000 2.702781 4.319470 4.637364 3.719329 4.594169 5.035119 6.416490 4.808833 7.113396 6.218070 7.428150 5.468076 3.810723 8.403326 8.409380 2.423965 5.075039 2.769137 1.387670 2.409900 0.000000 4.165110 4.060258 2.073784 1.310330 1.344965 4.183238 5.668575 4.507007 6.325698 5.983101 6.252772 3.462592 4.704165 6.627485 7.648147 3.757156 2.078454 3.460760 3.844990 3.265537 3.677118 0.000000 1.736065 5.114708 4.636137 3.854817 3.996258 5.546687 7.024930 5.138450 7.534589 6.572157 8.076063 5.710275 4.290250 8.863166 9.201509 2.786647 4.696773 2.387725 2.389591 1.385852 1.384121 3.374578 0.000000 8.733704 2.397233 4.561837 4.965378 6.622563 2.090631 1.098858 2.746052 2.109178 2.565369 2.128140 3.412924 3.416470 3.446476 2.491098 4.573208 5.690583 5.626510 5.020058 6.807309 6.313811 6.183430 7.089503 0.000000 6.523658 3.214139 2.636366 3.471214 3.903100 2.186920 3.214803 1.094569 2.979779 2.147537 4.509842 2.493706 2.136565 4.920435 5.715840 2.699007 2.987142 2.797216 3.921312 4.034925 4.891861 4.071827 4.923168 3.727288 0.000000 10.194460 4.437307 5.472009 6.347175 7.414482 3.402042 2.191639 3.400807 1.091384 2.188465 2.941336 4.202483 4.508144 3.270747 3.190532 5.863007 6.236358 6.548378 6.738166 7.865505 8.028994 7.405151 8.513049 2.452798 3.994726 0.000000 9.373556 4.128358 4.190122 5.285742 6.018278 2.788057 2.176880 2.852966 1.093991 2.166797 2.893434 2.986138 4.313602 2.722387 3.855327 5.394941 4.760661 5.791281 6.388286 7.014639 7.523345 6.214745 7.783570 3.042809 3.012660 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3.360507 3.285445 5.288574 4.742421 5.047233 4.567412 3.373014 3.504408 2.693130 3.027205 4.118008 0.000000 11.109396 5.011168 5.428004 6.391540 7.456565 4.051767 2.914842 4.896975 2.824840 4.339762 2.182713 4.005804 6.259793 1.094704 2.737966 7.300004 6.206527 7.930625 7.959033 9.054170 9.080380 7.486894 9.560767 3.710824 5.267195 2.782711 2.461830 4.836496 4.920224 3.067953 3.594083 3.819249 6.257118 6.782027 5.690601 0.000000 11.098945 4.993962 5.431292 6.161457 7.462955 4.410592 3.529746 5.663950 4.095868 5.519151 2.170168 4.103487 6.936045 1.094682 2.749611 7.740340 6.347921 8.424331 8.148812 9.381103 9.132616 7.302660 9.688636 4.275276 6.033394 4.256958 3.818324 6.172421 6.093128 2.452480 3.997419 3.457761 6.851550 7.664275 5.554457 1.764325 0.000000 9.896322 4.269226 3.999797 4.972749 5.956411 3.336929 2.865396 4.415533 3.167444 4.408939 2.210074 2.698218 5.834872 1.091584 3.485834 6.565124 4.755089 7.046802 7.169444 8.004818 8.114727 5.998422 8.477962 3.895016 4.556981 3.690493 2.592732 4.919959 5.213714 2.559136 2.326681 2.328026 6.000541 6.517103 4.701941 1.764141 1.761215 0.000000 11.310120 4.760824 6.475790 7.095132 8.646903 4.304303 2.779953 5.108626 3.157828 4.427401 2.182999 5.054163 5.999008 2.807671 1.095930 7.206510 7.532710 8.203222 7.617349 9.390904 8.879727 8.350855 9.674013 2.724069 5.917254 2.661629 3.685810 5.233613 4.423098 3.059585 5.090979 4.902167 5.557413 6.504995 5.677549 2.592500 3.185103 3.808151 0.000000 10.411722 3.870983 6.167136 6.452153 8.325984 3.973738 2.776994 5.008669 3.837782 4.784239 2.186447 4.899730 5.585085 3.470671 1.094320 6.590479 7.396551 7.751284 6.689567 8.811655 7.885075 7.763807 8.850686 2.332355 5.934035 3.716698 4.537283 5.791015 4.662607 2.462171 5.307303 4.627987 4.937666 6.276605 4.772866 3.776126 3.727663 4.352164 1.770511 0.000000 11.466124 4.890853 6.561888 7.003639 8.740633 4.745589 3.489333 5.948253 4.353093 5.653563 2.184576 5.195814 6.838728 2.707454 1.094825 7.803624 7.718484 8.817932 7.989624 9.851188 9.110408 8.298416 9.963783 3.565131 6.693945 4.169700 4.686520 6.534960 5.782524 2.505900 5.409235 4.678606 6.372877 7.547811 5.689185 2.998300 2.495448 3.740859 1.768177 1.769613 0.000000 6.794927 4.866602 2.130065 3.233266 2.156214 3.983908 5.094006 3.915973 5.017106 4.812729 5.766111 2.867919 4.927621 5.575644 7.267218 4.790755 1.078948 4.271514 5.698738 4.789037 6.108093 3.161558 5.686411 5.945707 2.991797 6.049403 4.443406 4.756954 5.822165 5.737041 2.518403 3.578870 5.798158 5.392997 4.528174 5.996454 6.335156 4.629792 7.578559 7.692087 7.893155 0.000000 4.871230 4.673843 3.839903 4.098733 3.742537 4.250027 5.512507 3.088649 5.389093 4.170016 6.857562 4.509410 2.723473 7.426040 8.007728 2.154756 3.619235 1.085088 3.387346 2.137585 3.869738 3.993931 3.373817 5.728030 2.457441 6.313580 5.525071 4.079458 4.604122 6.906386 4.686537 5.520546 3.769582 2.673141 4.363299 7.722744 8.395864 6.904686 8.197198 7.978701 8.950962 3.876376 0.000000 4.875549 2.912814 4.682366 4.024933 5.597004 3.895237 4.912722 3.839202 5.788228 5.035163 5.919504 4.881866 2.749710 7.180193 6.583565 2.151445 5.557488 3.386135 1.084272 3.870255 2.141077 4.674591 3.375305 4.482958 4.380454 6.528626 6.461244 5.795830 4.893850 5.564196 5.760228 5.330056 2.387486 3.538556 2.681595 7.769784 7.888848 7.121045 7.110836 6.016240 7.426572 6.356880 4.289819 0.000000 2.871396 5.992311 4.770286 4.461297 3.595354 5.975415 7.441448 5.222564 7.603998 6.520387 8.602842 5.931840 4.680937 9.180850 9.830430 3.417145 4.302437 2.156117 3.868822 1.082810 3.404206 3.702557 2.153195 7.653019 4.602053 8.595241 7.678381 6.519424 6.938453 8.388659 6.298238 6.744448 5.532938 4.825027 5.331788 9.663358 10.026972 8.552858 10.202455 9.726317 10.682153 4.835841 2.467158 4.953031 0.000000 2.873898 4.752575 5.479023 4.400329 5.507261 5.734319 7.014224 5.703925 7.897904 7.110041 7.881370 6.227157 4.698889 8.990333 8.714375 3.416730 6.032926 3.867823 2.157953 3.404838 1.083122 4.434965 2.152556 6.775675 5.865259 8.760032 8.384332 7.716097 7.137780 7.329030 7.141346 6.596870 4.702584 5.355303 4.076340 9.708202 9.613607 8.736326 9.356882 8.197217 9.446520 6.991993 4.952842 2.471485 4.297167 0.000000 3.572947 4.717730 3.141660 2.103304 2.154449 5.079323 6.582887 5.375781 7.318663 6.894739 7.156445 4.488252 5.384080 7.644387 8.483428 4.252717 3.146632 3.915165 4.078641 3.371775 3.559779 1.078690 3.159011 6.977324 4.952282 8.388112 7.271981 7.297181 7.501366 6.547146 5.194750 4.744802 5.924620 6.173893 3.775450 8.457049 8.176466 6.968649 9.178479 8.441606 9.047299 4.175671 4.531440 4.777703 3.669512 3.974933 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5061920 0.1420851 0.1312298 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= 672 672 672 672 672 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 2156.9558389189 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 -0.0588279218 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 2200.2933276659 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 -0.0652949966 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 2174.0190484236 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 -0.0612613372 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 2190.9964244218 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 -0.0633463524 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 2189.5517487936 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 -0.0629300503 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 2197.7205606970 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 -0.0636109154 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 2193.2362436703 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 -0.0630555740 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 2193.3155940489 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 -0.0630591545 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 2193.3927274709 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 -0.0631218338 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 2193.5814090077 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 -0.0631491686 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 2193.5572044541 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 -0.0631433594 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 2193.5327126901 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 -0.0631409568 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 2193.5424778442 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 -0.0631423574 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 2193.5378455306 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 -0.0631420588 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= 1.10D-06 NBF= 658 NBsUse= 656 1.00D-06 EigRej= 9.78D-07 NBFU= 656 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= 672 672 672 672 672 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1399.75373031415 -1400.01652246563 -0.262792151489 -1400.37308227836 -0.356559812721 -1400.39005588532 -0.016973606960 -1400.40162148843 -0.011565603117 -1400.40203917816 -0.000417689723 -1400.40210557613 -0.000066397973 -1400.40210922347 -0.000003647343 -1400.40210955842 -0.000000334943 -1400.40210960845 -0.000000050035 -1400.40210961139 -0.000000002939 -1400.40210961196 -0.000000000571 -1400.40210961185 0.000000000107 -1400.40210961194 -0.000000000090 -1400.40210961185 0.000000000089 -1400.40210961 15 1.395725236179e+03 -7.705715488708e+03 2.696464579758e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773927493 LenY= 3773463051 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. -2.31778312e+00 -2.09206745e-01 1.26214080e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 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 0.013659838 0.005738083 -0.000940306 0.003655459 0.000492311 -0.013119189 -0.010554893 -0.002437287 0.004632773 0.000462794 -0.000600959 -0.018940657 0.012989807 0.003406898 0.008850159 -0.006502098 0.000715484 0.010168411 -0.001853011 -0.000919111 -0.002836903 0.002769026 -0.002234646 0.003695786 -0.004396129 -0.001535576 0.003476762 -0.001171395 -0.004023282 0.002437535 0.000199160 0.001593985 -0.001850846 -0.007553094 0.002792199 0.001095229 0.000411137 -0.003415984 -0.001501800 -0.001304097 0.003578976 0.003503959 -0.002958051 -0.001276764 -0.003125185 -0.001040866 -0.001847794 -0.000039386 -0.008994741 -0.001267825 0.014638721 -0.001358694 -0.001224666 0.004480791 -0.002020168 -0.001599242 -0.004350771 0.002395256 -0.000361626 0.004598746 0.001351473 0.000552217 -0.005021823 0.015521582 0.006347877 -0.007348779 -0.006807767 -0.002618157 0.000612779 0.001207772 0.000694769 -0.000049837 0.000189909 0.000719538 -0.001273830 -0.001085347 -0.000088414 -0.000508908 0.000441829 0.000965690 0.000131282 0.000333115 -0.000544144 0.001628958 0.000220133 -0.000814531 -0.001139155 0.001125154 -0.000054538 -0.000155539 -0.000069748 -0.001262414 0.000121020 0.000944605 -0.000757535 -0.001163257 -0.000621710 0.001186473 -0.000718518 0.000214526 -0.000954745 0.001238440 0.001929606 0.001119857 -0.000009031 -0.000831727 -0.001557641 0.000526385 -0.001104789 0.001417665 -0.001163653 0.000996672 -0.000012732 0.000513966 -0.000565855 -0.001268986 0.001477127 0.001244687 -0.000845570 -0.001531068 -0.001085422 0.001776069 -0.000465966 -0.000468273 -0.000318674 -0.000131692 -0.000737032 -0.000042587 0.000485789 -0.000961301 0.000087381 -0.000489191 0.000871688 0.000506846 0.000315497 0.000784632 0.000522311 -0.000715192 0.000126349 -0.000329198 -0.000039636 0.018940657 0.004113880 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1400.40553597920 -1400.40553702120 -0.000001041990 -1400.40553702395 -0.000000002755 -1400.40553702845 -0.000000004503 -1400.40553702885 -0.000000000397 -1400.40553702886 -0.000000000013 -1400.40553702901 -0.000000000146 -1400.40553702900 0.000000000004 -1400.40553703 8 1.395095474478e+03 -7.665916986639e+03 2.676947234259e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773927493 LenY= 3773463051 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) PT172803.600S Fri Jul 23 19:18:25 2021 -2.45663290e+00 -1.85073026e-01 1.30825058e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1400.405537 5.486E-9 3.707E-6 -7.0744191,1.2851862,5.7892328,-3.0215683,-6.8196583,-2.0578984 C01 [X(C18H24Cl1N3O1)] -2.4660626 -0.6339002 1.1390884 0.000000482 0.000008294 0.000004021 0.000003423 0.000002832 -0.000006863 -0.000000883 -0.000000611 0.000002710 -0.000005567 0.000000214 0.000007164 -0.000003983 -0.000004684 0.000006104 -0.000004405 -0.000004776 0.000009656 -0.000002411 0.000006138 -0.000001411 -0.000000762 0.000003896 0.000000903 0.000005368 -0.000008740 -0.000002567 -0.000000205 -0.000003989 -0.000008483 0.000002113 -0.000002775 -0.000001444 -0.000001820 -0.000003576 -0.000001295 0.000000408 -0.000002356 -0.000004999 -0.000000553 -0.000004441 0.000001949 0.000000984 0.000000127 -0.000002053 0.000004284 0.000002122 0.000000472 0.000000174 -0.000000583 0.000004687 -0.000001122 0.000003088 -0.000002125 0.000001430 0.000006863 -0.000001050 0.000001023 0.000002947 0.000001413 0.000002550 0.000006636 0.000000300 -0.000003602 0.000006247 0.000007061 -0.000000473 0.000005506 0.000001420 0.000002406 -0.000000826 -0.000004382 -0.000001932 -0.000003611 -0.000003541 0.000002142 -0.000004750 -0.000005487 -0.000000706 -0.000004222 -0.000001291 0.000000264 -0.000006243 -0.000003657 0.000002352 -0.000002462 -0.000005010 -0.000001005 0.000000589 0.000001961 -0.000001390 -0.000004097 0.000001474 -0.000001938 0.000001035 0.000002617 0.000002890 0.000003845 -0.000002710 0.000005064 -0.000000935 -0.000006507 -0.000000260 0.000005346 0.000002638 -0.000001297 -0.000006117 -0.000000855 -0.000002510 -0.000003718 0.000002619 -0.000003295 -0.000004856 0.000002025 0.000000814 -0.000002587 -0.000003497 0.000002131 0.000001330 -0.000002750 0.000000641 -0.000000773 -0.000000518 -0.000003417 -0.000005043 0.000003821 0.000001141 -0.000001852 -0.000001061 0.000002921 0.000006398 -0.000001636 -0.000000752 0.000001661 0.000001862 0.000002093 0.000009967 0.000001552 -0.000002809 0.000003542 0.000006766 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-BELVIS25 PAULAPLA Optimization ipconazole_RSS CONF9 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_RSS CONF9 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_RSS/octanol/CONF9/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 1.7709 1.4327 0.9715 1.3612 1.4611 1.3431 1.3234 1.3278 1.3589 1.5515 1.5803 1.5418 1.5322 1.5475 1.0979 1.5532 1.5413 1.0929 1.533 1.0925 1.0946 1.0929 1.0954 1.537 1.5368 1.0966 1.089 1.0899 1.512 1.0925 1.0961 1.0947 1.0947 1.0916 1.0959 1.0943 1.0948 1.3999 1.3983 1.0789 1.392 1.0851 1.3944 1.0843 1.3905 1.0828 1.3892 1.0831 1.0787 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 21 108.8966 121.0436 109.2892 129.6481 103.0641 103.0966 106.7675 114.3814 109.0654 104.0062 111.7078 110.7957 103.8456 118.0701 102.4744 117.9732 106.4352 106.4829 105.4267 115.0732 108.5472 111.0351 108.8686 107.7424 102.3715 112.6485 110.8802 112.8579 110.7896 107.3268 105.9767 111.8688 109.3529 113.4144 109.0459 107.1314 114.7139 109.9194 107.1368 109.2647 108.2954 107.2225 113.1584 106.5264 107.3466 110.5405 109.949 109.1699 115.6486 109.1515 106.9005 109.9328 108.0713 106.7285 110.9573 109.9662 113.3624 107.3856 107.5904 107.3328 110.9153 111.287 111.1072 107.872 107.6287 107.8716 120.2327 121.6857 118.078 110.2727 122.78 126.9465 121.5114 119.7113 118.777 121.4304 119.6023 118.9642 118.7578 120.6938 120.5449 118.7936 120.6387 120.5664 114.2764 121.9066 123.8152 119.2177 119.3573 121.424 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 20 163.7931 -81.7454 42.9395 178.6654 0.1045 61.9421 -176.3909 -59.5495 -119.822 1.8449 118.6864 0.0931 179.8093 -178.3056 1.4106 -0.2719 179.2526 -0.242 -179.9434 0.3274 -179.1867 155.2591 -71.9806 44.5901 33.9599 166.7202 -76.7091 -85.5881 47.1722 163.7429 -127.6729 -4.9757 115.8111 -11.6012 111.096 -128.1172 108.5647 -128.7382 -7.9513 -64.404 176.212 55.6116 177.8135 58.4294 -62.1709 62.3557 -57.0284 -177.6288 -43.4092 -164.9048 74.7933 -176.2252 62.2792 -58.0228 64.3278 -57.1678 -177.4697 -90.6683 145.7522 29.5659 35.5112 -88.0683 155.7454 154.9332 31.3537 -84.8326 -14.9308 -139.0079 102.4772 -140.1791 95.7438 -22.771 101.366 -22.7111 -141.2259 75.6341 -48.9137 -163.9994 -164.7244 70.7277 -44.3579 -45.5916 -170.1395 74.7749 35.9836 159.0901 -81.6297 157.3355 -79.558 39.7222 -82.283 40.8235 160.1037 -66.2367 175.1055 54.9591 57.6915 -60.9663 178.8873 174.1725 55.5147 -64.6317 60.5365 -59.5626 -179.7906 -66.1705 173.7304 53.5025 176.6689 56.5698 -63.6582 65.5291 -115.1718 -170.3289 8.9702 -54.1998 125.0993 179.8905 -0.3022 0.5665 -179.6262 -179.9296 0.7146 -0.6159 -179.9718 -0.0046 179.3216 -179.8137 -0.4874 0.1026 -179.4816 179.4625 -0.1218 179.0956 -0.5361 -0.2317 -179.8633 -179.143 0.4881 0.4416 -179.9273 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00213 0.00262 0.00340 0.00404 0.00489 0.00552 0.00687 0.00892 0.00952 0.01078 0.01666 0.01713 0.01774 0.01943 0.02025 0.02124 0.02229 0.02243 0.02446 0.02620 0.02680 0.02881 0.02928 0.03678 0.03693 0.03857 0.03900 0.04013 0.04026 0.04128 0.04245 0.04318 0.04354 0.04489 0.04553 0.04577 0.04596 0.04759 0.04779 0.04893 0.05145 0.05344 0.05461 0.05868 0.05981 0.06289 0.06620 0.06922 0.07331 0.07615 0.07813 0.08185 0.08511 0.09330 0.10946 0.11059 0.11189 0.11447 0.11725 0.11791 0.11824 0.12167 0.12462 0.12620 0.13159 0.13924 0.14083 0.14259 0.14767 0.14997 0.15030 0.17483 0.18039 0.18200 0.18599 0.18891 0.18995 0.19259 0.19421 0.19829 0.20398 0.21418 0.22168 0.23083 0.24061 0.24322 0.24712 0.25159 0.25885 0.26222 0.26767 0.27407 0.27933 0.28735 0.29176 0.29571 0.30895 0.31249 0.32194 0.32429 0.32568 0.32677 0.32740 0.32794 0.32963 0.33023 0.33062 0.33433 0.33476 0.33563 0.33726 0.33817 0.33875 0.34250 0.34674 0.35292 0.35393 0.35693 0.35770 0.35950 0.36089 0.37047 0.37220 0.38282 0.40851 0.40995 0.41802 0.45749 0.46195 0.46237 0.48233 0.50309 0.50828 0.57087 0.68402 Angle between quadratic step and forces= 69.19 degrees. 1 2 0.00007186 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 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 3.34647 2.70735 1.83584 2.57224 2.76104 2.53807 2.50082 2.50911 2.56792 2.93189 2.98630 2.91355 2.89538 2.92436 2.07477 2.93507 2.91255 2.06522 2.89691 2.06461 2.06847 2.06535 2.07006 2.90445 2.90422 2.07230 2.05798 2.05952 2.85728 2.06445 2.07139 2.06869 2.06865 2.06280 2.07101 2.06797 2.06892 2.64547 2.64238 2.03892 2.63046 2.05052 2.63498 2.04898 2.62762 2.04621 2.62526 2.04680 2.03843 1.90060 2.11261 1.90746 2.26279 1.79881 1.79938 1.86344 1.99633 1.90355 1.81525 1.94967 1.93375 1.81245 2.06071 1.78852 2.05902 1.85764 1.85848 1.84004 2.00841 1.89451 1.93793 1.90011 1.88046 1.78672 1.96609 1.93522 1.96974 1.93364 1.87321 1.84964 1.95248 1.90857 1.97945 1.90321 1.86980 2.00214 1.91846 1.86989 1.90703 1.89011 1.87139 1.97499 1.85924 1.87355 1.92929 1.91897 1.90538 2.01845 1.90505 1.86577 1.91869 1.88620 1.86276 1.93657 1.91927 1.97855 1.87423 1.87781 1.87331 1.93584 1.94232 1.93919 1.88272 1.87848 1.88272 2.09846 2.12382 2.06085 1.92462 2.14292 2.21564 2.12077 2.08936 2.07305 2.11936 2.08745 2.07632 2.07272 2.10650 2.10390 2.07334 2.10554 2.10428 1.99450 2.12767 2.16098 2.08074 2.08318 2.11925 2.85873 -1.42673 0.74944 3.11830 0.00182 1.08109 -3.07860 -1.03933 -2.09129 0.03220 2.07147 0.00162 3.13826 -3.11202 0.02462 -0.00475 3.12855 -0.00422 -3.14061 0.00572 -3.12740 2.70978 -1.25630 0.77824 0.59271 2.90982 -1.33883 -1.49379 0.82331 2.85785 -2.22831 -0.08684 2.02129 -0.20248 1.93899 -2.23607 1.89481 -2.24691 -0.13878 -1.12406 3.07548 0.97061 3.10343 1.01979 -1.08509 1.08831 -0.99533 -3.10021 -0.75763 -2.87813 1.30539 -3.07571 1.08698 -1.01269 1.12273 -0.99777 -3.09743 -1.58246 2.54386 0.51602 0.61979 -1.53708 2.71827 2.70409 0.54723 -1.48061 -0.26059 -2.42615 1.78857 -2.44659 1.67104 -0.39743 1.76917 -0.39638 -2.46486 1.32006 -0.85371 -2.86233 -2.87498 1.23443 -0.77419 -0.79572 -2.96949 1.30507 0.62803 2.77665 -1.42471 2.74602 -1.38855 0.69328 -1.43611 0.71250 2.79434 -1.15605 3.05617 0.95922 1.00691 -1.06406 3.12217 3.03988 0.96891 -1.12804 1.05656 -1.03956 -3.13794 -1.15489 3.03217 0.93379 3.08345 0.98733 -1.11104 1.14370 -2.01013 -2.97280 0.15656 -0.94596 2.18339 3.13968 -0.00527 0.00989 -3.13507 -3.14036 0.01247 -0.01075 -3.14110 -0.00008 3.12975 -3.13834 -0.00851 0.00179 -3.13255 3.13221 -0.00213 3.12581 -0.00936 -0.00404 -3.13921 -3.12664 0.00852 0.00771 -3.14032 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 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-0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00002 -0.00000 0.00001 0.00000 -0.00000 -0.00002 0.00003 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00014 -0.00014 -0.00013 -0.00003 -0.00001 0.00015 0.00015 0.00015 0.00013 0.00013 0.00013 -0.00001 0.00000 0.00001 0.00002 0.00002 -0.00001 0.00002 0.00001 -0.00002 0.00000 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00005 -0.00003 -0.00003 0.00003 0.00002 0.00003 0.00003 0.00002 0.00003 0.00004 0.00003 0.00004 0.00001 0.00001 -0.00000 0.00003 0.00002 0.00002 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00003 -0.00001 -0.00002 -0.00002 -0.00000 -0.00001 -0.00003 -0.00001 -0.00002 -0.00004 -0.00003 -0.00004 -0.00005 -0.00003 -0.00004 -0.00005 -0.00003 -0.00004 0.00002 0.00001 0.00001 0.00002 0.00001 0.00001 0.00003 0.00002 0.00001 0.00002 0.00002 0.00002 0.00001 0.00002 0.00002 0.00001 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 -0.00005 -0.00005 -0.00008 -0.00008 -0.00008 -0.00008 -0.00001 0.00002 -0.00000 0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00003 -0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 3.34648 2.70738 1.83584 2.57223 2.76104 2.53808 2.50082 2.50911 2.56792 2.93188 2.98630 2.91354 2.89539 2.92435 2.07477 2.93507 2.91256 2.06521 2.89690 2.06460 2.06847 2.06535 2.07005 2.90445 2.90421 2.07230 2.05798 2.05952 2.85728 2.06444 2.07139 2.06869 2.06865 2.06279 2.07101 2.06797 2.06892 2.64547 2.64238 2.03892 2.63046 2.05052 2.63498 2.04898 2.62762 2.04621 2.62526 2.04680 2.03843 1.90060 2.11259 1.90746 2.26281 1.79881 1.79938 1.86344 1.99633 1.90354 1.81526 1.94966 1.93377 1.81244 2.06072 1.78851 2.05904 1.85764 1.85848 1.84004 2.00840 1.89451 1.93793 1.90011 1.88047 1.78673 1.96608 1.93521 1.96974 1.93365 1.87321 1.84963 1.95249 1.90858 1.97944 1.90322 1.86979 2.00213 1.91846 1.86990 1.90703 1.89011 1.87139 1.97500 1.85924 1.87354 1.92929 1.91898 1.90538 2.01845 1.90504 1.86579 1.91869 1.88619 1.86277 1.93657 1.91928 1.97855 1.87423 1.87781 1.87331 1.93584 1.94232 1.93919 1.88272 1.87848 1.88272 2.09846 2.12381 2.06085 1.92462 2.14291 2.21564 2.12077 2.08936 2.07304 2.11936 2.08745 2.07632 2.07271 2.10650 2.10391 2.07334 2.10555 2.10428 1.99450 2.12767 2.16099 2.08074 2.08318 2.11925 2.85859 -1.42686 0.74931 3.11827 0.00182 1.08125 -3.07845 -1.03919 -2.09116 0.03233 2.07159 0.00162 3.13827 -3.11200 0.02464 -0.00472 3.12854 -0.00421 -3.14060 0.00569 -3.12739 2.70976 -1.25631 0.77823 0.59269 2.90981 -1.33883 -1.49384 0.82328 2.85782 -2.22828 -0.08682 2.02132 -0.20245 1.93901 -2.23604 1.89485 -2.24687 -0.13874 -1.12405 3.07548 0.97060 3.10346 1.01981 -1.08507 1.08832 -0.99533 -3.10021 -0.75764 -2.87814 1.30539 -3.07572 1.08696 -1.01270 1.12271 -0.99779 -3.09745 -1.58248 2.54384 0.51600 0.61977 -1.53709 2.71825 2.70408 0.54722 -1.48062 -0.26062 -2.42616 1.78855 -2.44661 1.67104 -0.39744 1.76914 -0.39640 -2.46488 1.32002 -0.85373 -2.86237 -2.87503 1.23440 -0.77423 -0.79577 -2.96952 1.30503 0.62805 2.77666 -1.42470 2.74604 -1.38853 0.69329 -1.43608 0.71253 2.79435 -1.15603 3.05619 0.95924 1.00692 -1.06405 3.12219 3.03990 0.96893 -1.12802 1.05658 -1.03955 -3.13792 -1.15487 3.03219 0.93382 3.08348 0.98735 -1.11102 1.14365 -2.01018 -2.97287 0.15648 -0.94604 2.18331 3.13967 -0.00526 0.00988 -3.13505 -3.14035 0.01247 -0.01074 -3.14111 -0.00008 3.12975 -3.13836 -0.00853 0.00178 -3.13255 3.13222 -0.00211 3.12580 -0.00936 -0.00405 -3.13921 -3.12662 0.00853 0.00771 -3.14032 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000001 0.000472 0.000072 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.532135e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 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 1.7709 1.4327 0.9715 1.3612 1.4611 1.3431 1.3234 1.3278 1.3589 1.5515 1.5803 1.5418 1.5322 1.5475 1.0979 1.5532 1.5413 1.0929 1.533 1.0925 1.0946 1.0929 1.0954 1.537 1.5368 1.0966 1.089 1.0899 1.512 1.0925 1.0961 1.0947 1.0947 1.0916 1.0959 1.0943 1.0948 1.3999 1.3983 1.0789 1.392 1.0851 1.3944 1.0843 1.3905 1.0828 1.3892 1.0831 1.0787 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 108.8966 121.0436 109.2892 129.6481 103.0641 103.0966 106.7675 114.3814 109.0654 104.0062 111.7078 110.7957 103.8456 118.0701 102.4744 117.9732 106.4352 106.4829 105.4267 115.0732 108.5472 111.0351 108.8686 107.7424 102.3715 112.6485 110.8802 112.8579 110.7896 107.3268 105.9767 111.8688 109.3529 113.4144 109.0459 107.1314 114.7139 109.9194 107.1368 109.2647 108.2954 107.2225 113.1584 106.5264 107.3466 110.5405 109.949 109.1699 115.6486 109.1515 106.9005 109.9328 108.0713 106.7285 110.9573 109.9662 113.3624 107.3856 107.5904 107.3328 110.9153 111.287 111.1072 107.872 107.6287 107.8716 120.2327 121.6857 118.078 110.2727 122.78 126.9465 121.5114 119.7113 118.777 121.4304 119.6023 118.9642 118.7578 120.6938 120.5449 118.7936 120.6387 120.5664 114.2764 121.9066 123.8152 119.2177 119.3573 121.424 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 163.7931 -81.7454 42.9395 178.6654 0.1045 61.9421 -176.3909 -59.5495 -119.822 1.8449 118.6864 0.0931 179.8093 -178.3056 1.4106 -0.2719 179.2526 -0.242 -179.9434 0.3274 -179.1867 155.2591 -71.9806 44.5901 33.9599 166.7202 -76.7091 -85.5881 47.1722 163.7429 -127.6729 -4.9757 115.8111 -11.6012 111.096 -128.1172 108.5647 -128.7382 -7.9513 -64.404 176.212 55.6116 177.8135 58.4294 -62.1709 62.3557 -57.0284 -177.6288 -43.4092 -164.9048 74.7933 -176.2252 62.2792 -58.0228 64.3278 -57.1678 -177.4697 -90.6683 145.7522 29.5659 35.5112 -88.0683 155.7454 154.9332 31.3537 -84.8326 -14.9308 -139.0079 102.4772 -140.1791 95.7438 -22.771 101.366 -22.7111 -141.2259 75.6341 -48.9137 -163.9994 -164.7244 70.7277 -44.3579 -45.5916 -170.1395 74.7749 35.9836 159.0901 -81.6297 157.3355 -79.558 39.7222 -82.283 40.8235 160.1037 -66.2367 175.1055 54.9591 57.6915 -60.9663 178.8873 174.1725 55.5147 -64.6317 60.5365 -59.5626 -179.7906 -66.1705 173.7304 53.5025 176.6689 56.5698 -63.6582 65.5291 -115.1718 -170.3289 8.9702 -54.1998 125.0993 179.8905 -0.3022 0.5665 -179.6262 -179.9296 0.7146 -0.6159 -179.9718 -0.0046 179.3216 -179.8137 -0.4874 0.1026 -179.4816 179.4625 -0.1218 179.0956 -0.5361 -0.2317 -179.8633 -179.143 0.4881 0.4416 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2193.5378455306 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 -0.0631420588 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 6.613622 0.000000 6.013150 2.957258 0.000000 5.061398 2.865425 1.361173 0.000000 4.937535 4.832270 2.191494 2.253136 0.000000 7.179631 1.432668 2.506730 3.079568 4.553612 0.000000 8.672283 2.396277 3.871662 4.530090 5.991642 1.551490 0.000000 6.875915 2.533585 3.051922 3.710968 4.609939 1.580284 2.468040 0.000000 9.271856 3.638304 4.413073 5.351285 6.335961 2.427426 1.532169 2.464364 0.000000 8.344391 3.607480 4.318206 5.155248 5.938484 2.493077 2.388309 1.553173 1.532980 0.000000 9.616376 3.136803 4.469277 5.061468 6.657938 2.657336 1.547507 3.921474 2.639438 3.857980 0.000000 7.213353 2.423361 1.461082 2.457386 3.619481 1.541785 2.560027 2.569916 3.182662 3.485544 3.062554 0.000000 6.075431 2.828745 3.902073 4.100123 5.076843 2.633833 3.540383 1.541255 3.727003 2.550744 4.993948 3.778563 0.000000 10.420987 4.313113 4.734079 5.579846 6.810580 3.520706 2.597282 4.651897 3.027475 4.444169 1.536969 3.324414 5.976115 0.000000 10.723060 4.110338 5.939073 6.418123 8.130008 3.883111 2.525315 4.966289 3.401449 4.621162 1.536845 4.558796 5.820203 2.506556 0.000000 4.563537 3.157027 3.686558 3.482606 4.314868 3.339029 4.607736 2.584386 4.996230 3.918145 5.902242 4.100824 1.512007 6.854271 6.864108 0.000000 5.934258 4.220774 1.343091 2.205564 1.327764 3.617895 4.930851 3.725219 5.151928 4.898726 5.594791 2.538289 4.541306 5.632212 7.093674 4.177168 0.000000 4.025265 4.211736 3.724371 3.626294 3.661980 4.127961 5.496097 3.212272 5.660613 4.513421 6.783399 4.485965 2.525376 7.513730 7.897012 1.399924 3.742434 0.000000 4.028191 3.207413 4.232848 3.583652 4.808912 3.930318 5.170678 3.638896 5.878917 4.983897 6.272713 4.702429 2.542125 7.381914 7.125652 1.398288 4.897425 2.399517 0.000000 2.733739 5.072976 4.290666 3.865112 3.576626 5.199057 6.659689 4.508706 6.949360 5.877159 7.830173 5.341688 3.815817 8.541614 8.988952 2.436065 4.129277 1.391981 2.786028 0.000000 2.734622 4.267530 4.742837 3.823708 4.753583 5.042750 6.392137 4.826241 7.131518 6.250946 7.388453 5.526865 3.828400 8.425526 8.313454 2.435756 5.208397 2.784708 1.394371 2.424379 0.000000 4.306473 4.104043 2.102017 1.323378 1.358887 4.227595 5.723350 4.535021 6.369794 6.007048 6.321319 3.504545 4.781839 6.717596 7.711468 3.865170 2.104094 3.547320 3.988771 3.367282 3.832374 0.000000 1.770878 5.075076 4.750282 3.942019 4.160076 5.567876 7.028411 5.159320 7.577614 6.607201 8.079766 5.791023 4.304683 8.938495 9.154932 2.792764 4.846556 2.394456 2.395884 1.390475 1.389228 3.507377 0.000000 8.705483 2.405209 4.577107 5.011908 6.632162 2.085289 1.097920 2.730967 2.122466 2.588272 2.136431 3.422557 3.352224 3.461028 2.504972 4.513414 5.686748 5.600681 4.927177 6.779155 6.229797 6.220953 7.027985 0.000000 6.568767 3.209461 2.620845 3.472465 3.841574 2.188687 3.251289 1.092868 3.043732 2.169006 4.567011 2.513970 2.143926 5.022265 5.773781 2.711151 2.928865 2.830835 3.922317 4.066980 4.898532 4.044254 4.935738 3.725991 0.000000 10.258226 4.468322 5.491777 6.403961 7.426600 3.408906 2.197817 3.421273 1.092543 2.201102 2.962808 4.214476 4.501309 3.286577 3.243277 5.876601 6.232010 6.604196 6.721861 7.926211 8.027097 7.451001 8.539200 2.469358 4.056958 0.000000 9.497328 4.148631 4.200206 5.328164 6.034169 2.787019 2.177415 2.895545 1.094586 2.176993 2.906228 2.982825 4.353283 2.738225 3.897092 5.463261 4.759035 5.911517 6.422766 7.140737 7.574905 6.253789 7.869564 3.048387 3.109512 1.761842 0.000000 8.642569 4.563360 4.741937 5.701689 6.091517 3.368870 3.364446 2.207134 2.208189 1.092934 4.744288 4.069953 3.115746 5.078840 5.536742 4.364323 5.041792 4.665271 5.590826 6.026864 6.777470 6.380584 6.941402 3.662858 2.348675 2.715431 2.459583 0.000000 8.606728 3.882615 5.154777 5.814323 6.763096 3.086832 2.789888 2.177139 2.155449 1.095427 4.252725 4.339093 2.548280 5.065088 4.699286 4.052580 5.818382 4.839314 4.996596 6.214561 6.340827 6.700094 6.838557 2.538124 2.992543 2.416733 3.050526 1.760621 0.000000 9.116388 2.743034 4.157274 4.507750 6.311061 2.690771 2.144157 4.189646 3.495626 4.496588 1.096615 2.917197 5.120769 2.150123 2.135990 5.784033 5.389203 6.686486 5.948558 7.588781 6.941078 5.802272 7.682724 2.601836 4.792037 3.973624 3.728940 5.428211 4.898257 0.000000 7.910809 3.369023 2.055723 3.315905 3.905952 2.177466 2.795945 2.785258 2.903250 3.329477 3.292529 1.089036 4.214476 3.130594 4.784234 4.699835 2.628084 4.906320 5.511838 5.837154 6.360153 4.142844 6.484212 3.803669 2.512883 3.905700 2.356863 3.681190 4.332044 3.440602 0.000000 7.722887 2.643499 2.066897 2.720763 4.139401 2.170591 2.817108 3.518580 3.722191 4.323119 2.744169 1.089850 4.641188 2.918565 4.238084 4.914618 3.189037 5.392058 5.287447 6.131583 6.038952 3.852294 6.408188 3.671802 3.591326 4.632334 3.510598 4.993278 5.100773 2.316208 1.775739 0.000000 6.539184 2.622270 4.503711 4.554255 5.880869 2.788148 3.391468 2.161875 3.825752 2.866457 4.764083 4.178636 1.092459 5.956058 5.349857 2.146134 5.346681 3.416339 2.629656 4.577447 4.019963 5.397198 4.796153 2.881784 3.041385 4.442373 4.646775 3.650071 2.533103 4.863788 4.730835 4.866718 0.000000 6.495882 3.894111 4.730212 5.039918 5.698112 3.526150 4.225627 2.135236 4.053157 2.621304 5.750819 4.617550 1.096130 6.650195 6.488250 2.125062 5.163262 2.758993 3.258446 4.086520 4.444097 5.577991 4.754602 4.005688 2.533587 4.695493 4.675045 2.868994 2.437280 6.018837 4.864363 5.553265 1.756224 0.000000 5.779143 0.971482 2.493270 2.040734 4.117945 1.974290 3.239030 2.880097 4.372429 4.204500 3.904615 2.464518 3.026883 4.920921 4.984340 2.875985 3.721653 3.776095 2.766612 4.428975 3.597630 3.240744 4.332899 3.360507 3.285445 5.288574 4.742421 5.047233 4.567412 3.373014 3.504408 2.693130 3.027205 4.118008 0.000000 11.109396 5.011168 5.428004 6.391540 7.456565 4.051767 2.914842 4.896975 2.824840 4.339762 2.182713 4.005804 6.259793 1.094704 2.737966 7.300004 6.206527 7.930625 7.959033 9.054170 9.080380 7.486894 9.560767 3.710824 5.267195 2.782711 2.461830 4.836496 4.920224 3.067953 3.594083 3.819249 6.257118 6.782027 5.690601 0.000000 11.098945 4.993962 5.431292 6.161457 7.462955 4.410592 3.529746 5.663950 4.095868 5.519151 2.170168 4.103487 6.936045 1.094682 2.749611 7.740340 6.347921 8.424331 8.148812 9.381103 9.132616 7.302660 9.688636 4.275276 6.033394 4.256958 3.818324 6.172421 6.093128 2.452480 3.997419 3.457761 6.851550 7.664275 5.554457 1.764325 0.000000 9.896322 4.269226 3.999797 4.972749 5.956411 3.336929 2.865396 4.415533 3.167444 4.408939 2.210074 2.698218 5.834872 1.091584 3.485834 6.565124 4.755089 7.046802 7.169444 8.004818 8.114727 5.998422 8.477962 3.895016 4.556981 3.690493 2.592732 4.919959 5.213714 2.559136 2.326681 2.328026 6.000541 6.517103 4.701941 1.764141 1.761215 0.000000 11.310120 4.760824 6.475790 7.095132 8.646903 4.304303 2.779953 5.108626 3.157828 4.427401 2.182999 5.054163 5.999008 2.807671 1.095930 7.206510 7.532710 8.203222 7.617349 9.390904 8.879727 8.350855 9.674013 2.724069 5.917254 2.661629 3.685810 5.233613 4.423098 3.059585 5.090979 4.902167 5.557413 6.504995 5.677549 2.592500 3.185103 3.808151 0.000000 10.411722 3.870983 6.167136 6.452153 8.325984 3.973738 2.776994 5.008669 3.837782 4.784239 2.186447 4.899730 5.585085 3.470671 1.094320 6.590479 7.396551 7.751284 6.689567 8.811655 7.885075 7.763807 8.850686 2.332355 5.934035 3.716698 4.537283 5.791015 4.662607 2.462171 5.307303 4.627987 4.937666 6.276605 4.772866 3.776126 3.727663 4.352164 1.770511 0.000000 11.466124 4.890853 6.561888 7.003639 8.740633 4.745589 3.489333 5.948253 4.353093 5.653563 2.184576 5.195814 6.838728 2.707454 1.094825 7.803624 7.718484 8.817932 7.989624 9.851188 9.110408 8.298416 9.963783 3.565131 6.693945 4.169700 4.686520 6.534960 5.782524 2.505900 5.409235 4.678606 6.372877 7.547811 5.689185 2.998300 2.495448 3.740859 1.768177 1.769613 0.000000 6.794927 4.866602 2.130065 3.233266 2.156214 3.983908 5.094006 3.915973 5.017106 4.812729 5.766111 2.867919 4.927621 5.575644 7.267218 4.790755 1.078948 4.271514 5.698738 4.789037 6.108093 3.161558 5.686411 5.945707 2.991797 6.049403 4.443406 4.756954 5.822165 5.737041 2.518403 3.578870 5.798158 5.392997 4.528174 5.996454 6.335156 4.629792 7.578559 7.692087 7.893155 0.000000 4.871230 4.673843 3.839903 4.098733 3.742537 4.250027 5.512507 3.088649 5.389093 4.170016 6.857562 4.509410 2.723473 7.426040 8.007728 2.154756 3.619235 1.085088 3.387346 2.137585 3.869738 3.993931 3.373817 5.728030 2.457441 6.313580 5.525071 4.079458 4.604122 6.906386 4.686537 5.520546 3.769582 2.673141 4.363299 7.722744 8.395864 6.904686 8.197198 7.978701 8.950962 3.876376 0.000000 4.875549 2.912814 4.682366 4.024933 5.597004 3.895237 4.912722 3.839202 5.788228 5.035163 5.919504 4.881866 2.749710 7.180193 6.583565 2.151445 5.557488 3.386135 1.084272 3.870255 2.141077 4.674591 3.375305 4.482958 4.380454 6.528626 6.461244 5.795830 4.893850 5.564196 5.760228 5.330056 2.387486 3.538556 2.681595 7.769784 7.888848 7.121045 7.110836 6.016240 7.426572 6.356880 4.289819 0.000000 2.871396 5.992311 4.770286 4.461297 3.595354 5.975415 7.441448 5.222564 7.603998 6.520387 8.602842 5.931840 4.680937 9.180850 9.830430 3.417145 4.302437 2.156117 3.868822 1.082810 3.404206 3.702557 2.153195 7.653019 4.602053 8.595241 7.678381 6.519424 6.938453 8.388659 6.298238 6.744448 5.532938 4.825027 5.331788 9.663358 10.026972 8.552858 10.202455 9.726317 10.682153 4.835841 2.467158 4.953031 0.000000 2.873898 4.752575 5.479023 4.400329 5.507261 5.734319 7.014224 5.703925 7.897904 7.110041 7.881370 6.227157 4.698889 8.990333 8.714375 3.416730 6.032926 3.867823 2.157953 3.404838 1.083122 4.434965 2.152556 6.775675 5.865259 8.760032 8.384332 7.716097 7.137780 7.329030 7.141346 6.596870 4.702584 5.355303 4.076340 9.708202 9.613607 8.736326 9.356882 8.197217 9.446520 6.991993 4.952842 2.471485 4.297167 0.000000 3.572947 4.717730 3.141660 2.103304 2.154449 5.079323 6.582887 5.375781 7.318663 6.894739 7.156445 4.488252 5.384080 7.644387 8.483428 4.252717 3.146632 3.915165 4.078641 3.371775 3.559779 1.078690 3.159011 6.977324 4.952282 8.388112 7.271981 7.297181 7.501366 6.547146 5.194750 4.744802 5.924620 6.173893 3.775450 8.457049 8.176466 6.968649 9.178479 8.441606 9.047299 4.175671 4.531440 4.777703 3.669512 3.974933 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5061920 0.1420851 0.1312298 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= 1.10D-06 NBF= 658 NBsUse= 656 1.00D-06 EigRej= 9.78D-07 NBFU= 656 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= 672 671 672 672 672 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1400.40553702886 -1400.40553703 1 1.395095473998e+03 -7.665916986165e+03 2.676947234265e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773927493 LenY= 3773463051 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= 3774873600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 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= 5.05D-14 1.00D-09 XBig12= 2.50D+02 5.93D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 5.05D-14 1.00D-09 XBig12= 4.13D+01 9.86D-01. 141 vectors produced by pass 2 Test12= 5.05D-14 1.00D-09 XBig12= 2.74D-01 3.72D-02. 141 vectors produced by pass 3 Test12= 5.05D-14 1.00D-09 XBig12= 1.31D-03 2.40D-03. 141 vectors produced by pass 4 Test12= 5.05D-14 1.00D-09 XBig12= 3.72D-06 1.68D-04. 120 vectors produced by pass 5 Test12= 5.05D-14 1.00D-09 XBig12= 7.49D-09 8.55D-06. 31 vectors produced by pass 6 Test12= 5.05D-14 1.00D-09 XBig12= 1.03D-11 2.75D-07. 3 vectors produced by pass 7 Test12= 5.05D-14 1.00D-09 XBig12= 1.01D-14 6.81D-09. InvSVY: IOpt=1 It= 1 EMax= 3.02D-14 Solved reduced A of dimension 859 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 324.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 385.554 37.055 274.982 -14.935 15.880 312.845 401.555 45.042 300.574 -17.267 26.843 367.812 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT142846.500S Fri Jul 23 21:47:25 2021 -2.45663292e+00 -1.85073196e-01 1.30825033e+00 3.85553654e+02 3.70545528e+01 2.74982435e+02 -1.49350706e+01 1.58799750e+01 3.12845183e+02 -9.1178 -4.2157 0.0018 0.0021 0.0023 9.3164 25.8632 37.5912 53.3233 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 23-Jul-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_RSS/octanol/CONF9/ #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_RSS CONF9 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 2193.5378455306 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 -0.0631420588 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.613622 0.000000 6.013150 2.957258 0.000000 5.061398 2.865425 1.361173 0.000000 4.937535 4.832270 2.191494 2.253136 0.000000 7.179631 1.432668 2.506730 3.079568 4.553612 0.000000 8.672283 2.396277 3.871662 4.530090 5.991642 1.551490 0.000000 6.875915 2.533585 3.051922 3.710968 4.609939 1.580284 2.468040 0.000000 9.271856 3.638304 4.413073 5.351285 6.335961 2.427426 1.532169 2.464364 0.000000 8.344391 3.607480 4.318206 5.155248 5.938484 2.493077 2.388309 1.553173 1.532980 0.000000 9.616376 3.136803 4.469277 5.061468 6.657938 2.657336 1.547507 3.921474 2.639438 3.857980 0.000000 7.213353 2.423361 1.461082 2.457386 3.619481 1.541785 2.560027 2.569916 3.182662 3.485544 3.062554 0.000000 6.075431 2.828745 3.902073 4.100123 5.076843 2.633833 3.540383 1.541255 3.727003 2.550744 4.993948 3.778563 0.000000 10.420987 4.313113 4.734079 5.579846 6.810580 3.520706 2.597282 4.651897 3.027475 4.444169 1.536969 3.324414 5.976115 0.000000 10.723060 4.110338 5.939073 6.418123 8.130008 3.883111 2.525315 4.966289 3.401449 4.621162 1.536845 4.558796 5.820203 2.506556 0.000000 4.563537 3.157027 3.686558 3.482606 4.314868 3.339029 4.607736 2.584386 4.996230 3.918145 5.902242 4.100824 1.512007 6.854271 6.864108 0.000000 5.934258 4.220774 1.343091 2.205564 1.327764 3.617895 4.930851 3.725219 5.151928 4.898726 5.594791 2.538289 4.541306 5.632212 7.093674 4.177168 0.000000 4.025265 4.211736 3.724371 3.626294 3.661980 4.127961 5.496097 3.212272 5.660613 4.513421 6.783399 4.485965 2.525376 7.513730 7.897012 1.399924 3.742434 0.000000 4.028191 3.207413 4.232848 3.583652 4.808912 3.930318 5.170678 3.638896 5.878917 4.983897 6.272713 4.702429 2.542125 7.381914 7.125652 1.398288 4.897425 2.399517 0.000000 2.733739 5.072976 4.290666 3.865112 3.576626 5.199057 6.659689 4.508706 6.949360 5.877159 7.830173 5.341688 3.815817 8.541614 8.988952 2.436065 4.129277 1.391981 2.786028 0.000000 2.734622 4.267530 4.742837 3.823708 4.753583 5.042750 6.392137 4.826241 7.131518 6.250946 7.388453 5.526865 3.828400 8.425526 8.313454 2.435756 5.208397 2.784708 1.394371 2.424379 0.000000 4.306473 4.104043 2.102017 1.323378 1.358887 4.227595 5.723350 4.535021 6.369794 6.007048 6.321319 3.504545 4.781839 6.717596 7.711468 3.865170 2.104094 3.547320 3.988771 3.367282 3.832374 0.000000 1.770878 5.075076 4.750282 3.942019 4.160076 5.567876 7.028411 5.159320 7.577614 6.607201 8.079766 5.791023 4.304683 8.938495 9.154932 2.792764 4.846556 2.394456 2.395884 1.390475 1.389228 3.507377 0.000000 8.705483 2.405209 4.577107 5.011908 6.632162 2.085289 1.097920 2.730967 2.122466 2.588272 2.136431 3.422557 3.352224 3.461028 2.504972 4.513414 5.686748 5.600681 4.927177 6.779155 6.229797 6.220953 7.027985 0.000000 6.568767 3.209461 2.620845 3.472465 3.841574 2.188687 3.251289 1.092868 3.043732 2.169006 4.567011 2.513970 2.143926 5.022265 5.773781 2.711151 2.928865 2.830835 3.922317 4.066980 4.898532 4.044254 4.935738 3.725991 0.000000 10.258226 4.468322 5.491777 6.403961 7.426600 3.408906 2.197817 3.421273 1.092543 2.201102 2.962808 4.214476 4.501309 3.286577 3.243277 5.876601 6.232010 6.604196 6.721861 7.926211 8.027097 7.451001 8.539200 2.469358 4.056958 0.000000 9.497328 4.148631 4.200206 5.328164 6.034169 2.787019 2.177415 2.895545 1.094586 2.176993 2.906228 2.982825 4.353283 2.738225 3.897092 5.463261 4.759035 5.911517 6.422766 7.140737 7.574905 6.253789 7.869564 3.048387 3.109512 1.761842 0.000000 8.642569 4.563360 4.741937 5.701689 6.091517 3.368870 3.364446 2.207134 2.208189 1.092934 4.744288 4.069953 3.115746 5.078840 5.536742 4.364323 5.041792 4.665271 5.590826 6.026864 6.777470 6.380584 6.941402 3.662858 2.348675 2.715431 2.459583 0.000000 8.606728 3.882615 5.154777 5.814323 6.763096 3.086832 2.789888 2.177139 2.155449 1.095427 4.252725 4.339093 2.548280 5.065088 4.699286 4.052580 5.818382 4.839314 4.996596 6.214561 6.340827 6.700094 6.838557 2.538124 2.992543 2.416733 3.050526 1.760621 0.000000 9.116388 2.743034 4.157274 4.507750 6.311061 2.690771 2.144157 4.189646 3.495626 4.496588 1.096615 2.917197 5.120769 2.150123 2.135990 5.784033 5.389203 6.686486 5.948558 7.588781 6.941078 5.802272 7.682724 2.601836 4.792037 3.973624 3.728940 5.428211 4.898257 0.000000 7.910809 3.369023 2.055723 3.315905 3.905952 2.177466 2.795945 2.785258 2.903250 3.329477 3.292529 1.089036 4.214476 3.130594 4.784234 4.699835 2.628084 4.906320 5.511838 5.837154 6.360153 4.142844 6.484212 3.803669 2.512883 3.905700 2.356863 3.681190 4.332044 3.440602 0.000000 7.722887 2.643499 2.066897 2.720763 4.139401 2.170591 2.817108 3.518580 3.722191 4.323119 2.744169 1.089850 4.641188 2.918565 4.238084 4.914618 3.189037 5.392058 5.287447 6.131583 6.038952 3.852294 6.408188 3.671802 3.591326 4.632334 3.510598 4.993278 5.100773 2.316208 1.775739 0.000000 6.539184 2.622270 4.503711 4.554255 5.880869 2.788148 3.391468 2.161875 3.825752 2.866457 4.764083 4.178636 1.092459 5.956058 5.349857 2.146134 5.346681 3.416339 2.629656 4.577447 4.019963 5.397198 4.796153 2.881784 3.041385 4.442373 4.646775 3.650071 2.533103 4.863788 4.730835 4.866718 0.000000 6.495882 3.894111 4.730212 5.039918 5.698112 3.526150 4.225627 2.135236 4.053157 2.621304 5.750819 4.617550 1.096130 6.650195 6.488250 2.125062 5.163262 2.758993 3.258446 4.086520 4.444097 5.577991 4.754602 4.005688 2.533587 4.695493 4.675045 2.868994 2.437280 6.018837 4.864363 5.553265 1.756224 0.000000 5.779143 0.971482 2.493270 2.040734 4.117945 1.974290 3.239030 2.880097 4.372429 4.204500 3.904615 2.464518 3.026883 4.920921 4.984340 2.875985 3.721653 3.776095 2.766612 4.428975 3.597630 3.240744 4.332899 3.360507 3.285445 5.288574 4.742421 5.047233 4.567412 3.373014 3.504408 2.693130 3.027205 4.118008 0.000000 11.109396 5.011168 5.428004 6.391540 7.456565 4.051767 2.914842 4.896975 2.824840 4.339762 2.182713 4.005804 6.259793 1.094704 2.737966 7.300004 6.206527 7.930625 7.959033 9.054170 9.080380 7.486894 9.560767 3.710824 5.267195 2.782711 2.461830 4.836496 4.920224 3.067953 3.594083 3.819249 6.257118 6.782027 5.690601 0.000000 11.098945 4.993962 5.431292 6.161457 7.462955 4.410592 3.529746 5.663950 4.095868 5.519151 2.170168 4.103487 6.936045 1.094682 2.749611 7.740340 6.347921 8.424331 8.148812 9.381103 9.132616 7.302660 9.688636 4.275276 6.033394 4.256958 3.818324 6.172421 6.093128 2.452480 3.997419 3.457761 6.851550 7.664275 5.554457 1.764325 0.000000 9.896322 4.269226 3.999797 4.972749 5.956411 3.336929 2.865396 4.415533 3.167444 4.408939 2.210074 2.698218 5.834872 1.091584 3.485834 6.565124 4.755089 7.046802 7.169444 8.004818 8.114727 5.998422 8.477962 3.895016 4.556981 3.690493 2.592732 4.919959 5.213714 2.559136 2.326681 2.328026 6.000541 6.517103 4.701941 1.764141 1.761215 0.000000 11.310120 4.760824 6.475790 7.095132 8.646903 4.304303 2.779953 5.108626 3.157828 4.427401 2.182999 5.054163 5.999008 2.807671 1.095930 7.206510 7.532710 8.203222 7.617349 9.390904 8.879727 8.350855 9.674013 2.724069 5.917254 2.661629 3.685810 5.233613 4.423098 3.059585 5.090979 4.902167 5.557413 6.504995 5.677549 2.592500 3.185103 3.808151 0.000000 10.411722 3.870983 6.167136 6.452153 8.325984 3.973738 2.776994 5.008669 3.837782 4.784239 2.186447 4.899730 5.585085 3.470671 1.094320 6.590479 7.396551 7.751284 6.689567 8.811655 7.885075 7.763807 8.850686 2.332355 5.934035 3.716698 4.537283 5.791015 4.662607 2.462171 5.307303 4.627987 4.937666 6.276605 4.772866 3.776126 3.727663 4.352164 1.770511 0.000000 11.466124 4.890853 6.561888 7.003639 8.740633 4.745589 3.489333 5.948253 4.353093 5.653563 2.184576 5.195814 6.838728 2.707454 1.094825 7.803624 7.718484 8.817932 7.989624 9.851188 9.110408 8.298416 9.963783 3.565131 6.693945 4.169700 4.686520 6.534960 5.782524 2.505900 5.409235 4.678606 6.372877 7.547811 5.689185 2.998300 2.495448 3.740859 1.768177 1.769613 0.000000 6.794927 4.866602 2.130065 3.233266 2.156214 3.983908 5.094006 3.915973 5.017106 4.812729 5.766111 2.867919 4.927621 5.575644 7.267218 4.790755 1.078948 4.271514 5.698738 4.789037 6.108093 3.161558 5.686411 5.945707 2.991797 6.049403 4.443406 4.756954 5.822165 5.737041 2.518403 3.578870 5.798158 5.392997 4.528174 5.996454 6.335156 4.629792 7.578559 7.692087 7.893155 0.000000 4.871230 4.673843 3.839903 4.098733 3.742537 4.250027 5.512507 3.088649 5.389093 4.170016 6.857562 4.509410 2.723473 7.426040 8.007728 2.154756 3.619235 1.085088 3.387346 2.137585 3.869738 3.993931 3.373817 5.728030 2.457441 6.313580 5.525071 4.079458 4.604122 6.906386 4.686537 5.520546 3.769582 2.673141 4.363299 7.722744 8.395864 6.904686 8.197198 7.978701 8.950962 3.876376 0.000000 4.875549 2.912814 4.682366 4.024933 5.597004 3.895237 4.912722 3.839202 5.788228 5.035163 5.919504 4.881866 2.749710 7.180193 6.583565 2.151445 5.557488 3.386135 1.084272 3.870255 2.141077 4.674591 3.375305 4.482958 4.380454 6.528626 6.461244 5.795830 4.893850 5.564196 5.760228 5.330056 2.387486 3.538556 2.681595 7.769784 7.888848 7.121045 7.110836 6.016240 7.426572 6.356880 4.289819 0.000000 2.871396 5.992311 4.770286 4.461297 3.595354 5.975415 7.441448 5.222564 7.603998 6.520387 8.602842 5.931840 4.680937 9.180850 9.830430 3.417145 4.302437 2.156117 3.868822 1.082810 3.404206 3.702557 2.153195 7.653019 4.602053 8.595241 7.678381 6.519424 6.938453 8.388659 6.298238 6.744448 5.532938 4.825027 5.331788 9.663358 10.026972 8.552858 10.202455 9.726317 10.682153 4.835841 2.467158 4.953031 0.000000 2.873898 4.752575 5.479023 4.400329 5.507261 5.734319 7.014224 5.703925 7.897904 7.110041 7.881370 6.227157 4.698889 8.990333 8.714375 3.416730 6.032926 3.867823 2.157953 3.404838 1.083122 4.434965 2.152556 6.775675 5.865259 8.760032 8.384332 7.716097 7.137780 7.329030 7.141346 6.596870 4.702584 5.355303 4.076340 9.708202 9.613607 8.736326 9.356882 8.197217 9.446520 6.991993 4.952842 2.471485 4.297167 0.000000 3.572947 4.717730 3.141660 2.103304 2.154449 5.079323 6.582887 5.375781 7.318663 6.894739 7.156445 4.488252 5.384080 7.644387 8.483428 4.252717 3.146632 3.915165 4.078641 3.371775 3.559779 1.078690 3.159011 6.977324 4.952282 8.388112 7.271981 7.297181 7.501366 6.547146 5.194750 4.744802 5.924620 6.173893 3.775450 8.457049 8.176466 6.968649 9.178479 8.441606 9.047299 4.175671 4.531440 4.777703 3.669512 3.974933 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5061920 0.1420851 0.1312298 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= 1.10D-06 NBF= 658 NBsUse= 656 1.00D-06 EigRej= 9.78D-07 NBFU= 656 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= 672 672 672 672 672 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1400.40553702908 -1400.40553703 1 1.395095474435e+03 -7.665916986376e+03 2.676947234038e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773927493 LenY= 3773463051 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. PT1143.600S Fri Jul 23 21:48:43 2021 GINC-BELVIS25 PAULAPLA 23-Jul-2021 0 Wavefunction ipconazole_RSS CONF9 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1400.405537 RMSD=2.632e-09 Dipole=-2.4660625,-0.6339002,1.1390886 Quadrupole=-7.0744181,1.2851856,5.7892325,-3.0215689,-6.819658,-2.0578985 PG=C01 [X(C18H24Cl1N3O1)] 0 5.3332309267 0.1351648137 -0.7012358607 0 -1.2347074774 0.0848319338 -1.4756057696 0 -0.2811013551 1.5966193725 0.8803455089 0 0.5981745994 1.8301912911 -0.1321314677 0 1.6077894536 2.1183763111 1.8614201268 0 -1.8244448965 -0.0704502538 -0.1792133006 0 -3.3152594031 -0.4350909134 -0.4064352674 0 -1.2560435213 -1.2865666489 0.6546202279 0 -3.7086609979 -1.1831231069 0.8715413497 0 -2.5017631957 -2.1003158607 1.0999742596 0 -4.2656031958 0.6726011161 -0.9208691238 0 -1.6730553549 1.2487889699 0.6042336786 0 -0.2508269791 -2.1809160685 -0.0971414306 0 -4.9621068381 1.4851039941 0.1823063452 0 -5.3280509002 0.0618632974 -1.8482827036 0 1.1384524079 -1.6077565029 -0.2631377607 0 0.3409439622 1.7725950325 2.0576241856 0 1.948270797 -1.3867176745 0.8571852327 0 1.6591984665 -1.2973918363 -1.5231798942 0 3.231953446 -0.8624718595 0.7349694217 0 2.9417272213 -0.7703497753 -1.67021112 0 1.7160303305 2.1356233807 0.5069604099 0 3.71097897 -0.5549202791 -0.5336390405 0 -3.2563203082 -1.1892699803 -1.2021535543 0 -0.7538851463 -0.8946921943 1.5426691504 0 -4.6461456226 -1.7339480555 0.7649361763 0 -3.8322565972 -0.4880713317 1.7080492402 0 -2.4116808813 -2.4508282618 2.1312503967 0 -2.6017747701 -2.987469252 0.4652166857 0 -3.6627373313 1.3601141148 -1.5262148452 0 -2.1723652482 1.1793785177 1.569567938 0 -2.1067342123 2.0709884078 0.0353011724 0 -0.6647232931 -2.4429757648 -1.0736048442 0 -0.1678152274 -3.1145036013 0.4712113316 0 -0.3901529836 0.555865178 -1.3826904222 0 -5.6571267512 0.8585773092 0.7504505503 0 -5.5440829723 2.2982109358 -0.2632146498 0 -4.2665609117 1.9347240982 0.8933718921 0 -5.9305002075 -0.6829474557 -1.3159530599 0 -4.8672640673 -0.4320423205 -2.7092527523 0 -6.0096471613 0.8304342233 -2.2269204003 0 -0.1571649378 1.6455315928 3.006239461 0 1.5729957522 -1.6239722536 1.8472841657 0 1.053104474 -1.4584148805 -2.4076952228 0 3.8429481593 -0.6866476836 1.6114669904 0 3.3292049544 -0.5267615631 -2.6518821566 0 2.6284504647 2.3679341228 -0.0194363124 Gaussian 16 23-Jul-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_RSS/octanol/CONF9/ #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_RSS CONF9 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 2193.5378455306 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 -0.0631420588 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.613622 0.000000 6.013150 2.957258 0.000000 5.061398 2.865425 1.361173 0.000000 4.937535 4.832270 2.191494 2.253136 0.000000 7.179631 1.432668 2.506730 3.079568 4.553612 0.000000 8.672283 2.396277 3.871662 4.530090 5.991642 1.551490 0.000000 6.875915 2.533585 3.051922 3.710968 4.609939 1.580284 2.468040 0.000000 9.271856 3.638304 4.413073 5.351285 6.335961 2.427426 1.532169 2.464364 0.000000 8.344391 3.607480 4.318206 5.155248 5.938484 2.493077 2.388309 1.553173 1.532980 0.000000 9.616376 3.136803 4.469277 5.061468 6.657938 2.657336 1.547507 3.921474 2.639438 3.857980 0.000000 7.213353 2.423361 1.461082 2.457386 3.619481 1.541785 2.560027 2.569916 3.182662 3.485544 3.062554 0.000000 6.075431 2.828745 3.902073 4.100123 5.076843 2.633833 3.540383 1.541255 3.727003 2.550744 4.993948 3.778563 0.000000 10.420987 4.313113 4.734079 5.579846 6.810580 3.520706 2.597282 4.651897 3.027475 4.444169 1.536969 3.324414 5.976115 0.000000 10.723060 4.110338 5.939073 6.418123 8.130008 3.883111 2.525315 4.966289 3.401449 4.621162 1.536845 4.558796 5.820203 2.506556 0.000000 4.563537 3.157027 3.686558 3.482606 4.314868 3.339029 4.607736 2.584386 4.996230 3.918145 5.902242 4.100824 1.512007 6.854271 6.864108 0.000000 5.934258 4.220774 1.343091 2.205564 1.327764 3.617895 4.930851 3.725219 5.151928 4.898726 5.594791 2.538289 4.541306 5.632212 7.093674 4.177168 0.000000 4.025265 4.211736 3.724371 3.626294 3.661980 4.127961 5.496097 3.212272 5.660613 4.513421 6.783399 4.485965 2.525376 7.513730 7.897012 1.399924 3.742434 0.000000 4.028191 3.207413 4.232848 3.583652 4.808912 3.930318 5.170678 3.638896 5.878917 4.983897 6.272713 4.702429 2.542125 7.381914 7.125652 1.398288 4.897425 2.399517 0.000000 2.733739 5.072976 4.290666 3.865112 3.576626 5.199057 6.659689 4.508706 6.949360 5.877159 7.830173 5.341688 3.815817 8.541614 8.988952 2.436065 4.129277 1.391981 2.786028 0.000000 2.734622 4.267530 4.742837 3.823708 4.753583 5.042750 6.392137 4.826241 7.131518 6.250946 7.388453 5.526865 3.828400 8.425526 8.313454 2.435756 5.208397 2.784708 1.394371 2.424379 0.000000 4.306473 4.104043 2.102017 1.323378 1.358887 4.227595 5.723350 4.535021 6.369794 6.007048 6.321319 3.504545 4.781839 6.717596 7.711468 3.865170 2.104094 3.547320 3.988771 3.367282 3.832374 0.000000 1.770878 5.075076 4.750282 3.942019 4.160076 5.567876 7.028411 5.159320 7.577614 6.607201 8.079766 5.791023 4.304683 8.938495 9.154932 2.792764 4.846556 2.394456 2.395884 1.390475 1.389228 3.507377 0.000000 8.705483 2.405209 4.577107 5.011908 6.632162 2.085289 1.097920 2.730967 2.122466 2.588272 2.136431 3.422557 3.352224 3.461028 2.504972 4.513414 5.686748 5.600681 4.927177 6.779155 6.229797 6.220953 7.027985 0.000000 6.568767 3.209461 2.620845 3.472465 3.841574 2.188687 3.251289 1.092868 3.043732 2.169006 4.567011 2.513970 2.143926 5.022265 5.773781 2.711151 2.928865 2.830835 3.922317 4.066980 4.898532 4.044254 4.935738 3.725991 0.000000 10.258226 4.468322 5.491777 6.403961 7.426600 3.408906 2.197817 3.421273 1.092543 2.201102 2.962808 4.214476 4.501309 3.286577 3.243277 5.876601 6.232010 6.604196 6.721861 7.926211 8.027097 7.451001 8.539200 2.469358 4.056958 0.000000 9.497328 4.148631 4.200206 5.328164 6.034169 2.787019 2.177415 2.895545 1.094586 2.176993 2.906228 2.982825 4.353283 2.738225 3.897092 5.463261 4.759035 5.911517 6.422766 7.140737 7.574905 6.253789 7.869564 3.048387 3.109512 1.761842 0.000000 8.642569 4.563360 4.741937 5.701689 6.091517 3.368870 3.364446 2.207134 2.208189 1.092934 4.744288 4.069953 3.115746 5.078840 5.536742 4.364323 5.041792 4.665271 5.590826 6.026864 6.777470 6.380584 6.941402 3.662858 2.348675 2.715431 2.459583 0.000000 8.606728 3.882615 5.154777 5.814323 6.763096 3.086832 2.789888 2.177139 2.155449 1.095427 4.252725 4.339093 2.548280 5.065088 4.699286 4.052580 5.818382 4.839314 4.996596 6.214561 6.340827 6.700094 6.838557 2.538124 2.992543 2.416733 3.050526 1.760621 0.000000 9.116388 2.743034 4.157274 4.507750 6.311061 2.690771 2.144157 4.189646 3.495626 4.496588 1.096615 2.917197 5.120769 2.150123 2.135990 5.784033 5.389203 6.686486 5.948558 7.588781 6.941078 5.802272 7.682724 2.601836 4.792037 3.973624 3.728940 5.428211 4.898257 0.000000 7.910809 3.369023 2.055723 3.315905 3.905952 2.177466 2.795945 2.785258 2.903250 3.329477 3.292529 1.089036 4.214476 3.130594 4.784234 4.699835 2.628084 4.906320 5.511838 5.837154 6.360153 4.142844 6.484212 3.803669 2.512883 3.905700 2.356863 3.681190 4.332044 3.440602 0.000000 7.722887 2.643499 2.066897 2.720763 4.139401 2.170591 2.817108 3.518580 3.722191 4.323119 2.744169 1.089850 4.641188 2.918565 4.238084 4.914618 3.189037 5.392058 5.287447 6.131583 6.038952 3.852294 6.408188 3.671802 3.591326 4.632334 3.510598 4.993278 5.100773 2.316208 1.775739 0.000000 6.539184 2.622270 4.503711 4.554255 5.880869 2.788148 3.391468 2.161875 3.825752 2.866457 4.764083 4.178636 1.092459 5.956058 5.349857 2.146134 5.346681 3.416339 2.629656 4.577447 4.019963 5.397198 4.796153 2.881784 3.041385 4.442373 4.646775 3.650071 2.533103 4.863788 4.730835 4.866718 0.000000 6.495882 3.894111 4.730212 5.039918 5.698112 3.526150 4.225627 2.135236 4.053157 2.621304 5.750819 4.617550 1.096130 6.650195 6.488250 2.125062 5.163262 2.758993 3.258446 4.086520 4.444097 5.577991 4.754602 4.005688 2.533587 4.695493 4.675045 2.868994 2.437280 6.018837 4.864363 5.553265 1.756224 0.000000 5.779143 0.971482 2.493270 2.040734 4.117945 1.974290 3.239030 2.880097 4.372429 4.204500 3.904615 2.464518 3.026883 4.920921 4.984340 2.875985 3.721653 3.776095 2.766612 4.428975 3.597630 3.240744 4.332899 3.360507 3.285445 5.288574 4.742421 5.047233 4.567412 3.373014 3.504408 2.693130 3.027205 4.118008 0.000000 11.109396 5.011168 5.428004 6.391540 7.456565 4.051767 2.914842 4.896975 2.824840 4.339762 2.182713 4.005804 6.259793 1.094704 2.737966 7.300004 6.206527 7.930625 7.959033 9.054170 9.080380 7.486894 9.560767 3.710824 5.267195 2.782711 2.461830 4.836496 4.920224 3.067953 3.594083 3.819249 6.257118 6.782027 5.690601 0.000000 11.098945 4.993962 5.431292 6.161457 7.462955 4.410592 3.529746 5.663950 4.095868 5.519151 2.170168 4.103487 6.936045 1.094682 2.749611 7.740340 6.347921 8.424331 8.148812 9.381103 9.132616 7.302660 9.688636 4.275276 6.033394 4.256958 3.818324 6.172421 6.093128 2.452480 3.997419 3.457761 6.851550 7.664275 5.554457 1.764325 0.000000 9.896322 4.269226 3.999797 4.972749 5.956411 3.336929 2.865396 4.415533 3.167444 4.408939 2.210074 2.698218 5.834872 1.091584 3.485834 6.565124 4.755089 7.046802 7.169444 8.004818 8.114727 5.998422 8.477962 3.895016 4.556981 3.690493 2.592732 4.919959 5.213714 2.559136 2.326681 2.328026 6.000541 6.517103 4.701941 1.764141 1.761215 0.000000 11.310120 4.760824 6.475790 7.095132 8.646903 4.304303 2.779953 5.108626 3.157828 4.427401 2.182999 5.054163 5.999008 2.807671 1.095930 7.206510 7.532710 8.203222 7.617349 9.390904 8.879727 8.350855 9.674013 2.724069 5.917254 2.661629 3.685810 5.233613 4.423098 3.059585 5.090979 4.902167 5.557413 6.504995 5.677549 2.592500 3.185103 3.808151 0.000000 10.411722 3.870983 6.167136 6.452153 8.325984 3.973738 2.776994 5.008669 3.837782 4.784239 2.186447 4.899730 5.585085 3.470671 1.094320 6.590479 7.396551 7.751284 6.689567 8.811655 7.885075 7.763807 8.850686 2.332355 5.934035 3.716698 4.537283 5.791015 4.662607 2.462171 5.307303 4.627987 4.937666 6.276605 4.772866 3.776126 3.727663 4.352164 1.770511 0.000000 11.466124 4.890853 6.561888 7.003639 8.740633 4.745589 3.489333 5.948253 4.353093 5.653563 2.184576 5.195814 6.838728 2.707454 1.094825 7.803624 7.718484 8.817932 7.989624 9.851188 9.110408 8.298416 9.963783 3.565131 6.693945 4.169700 4.686520 6.534960 5.782524 2.505900 5.409235 4.678606 6.372877 7.547811 5.689185 2.998300 2.495448 3.740859 1.768177 1.769613 0.000000 6.794927 4.866602 2.130065 3.233266 2.156214 3.983908 5.094006 3.915973 5.017106 4.812729 5.766111 2.867919 4.927621 5.575644 7.267218 4.790755 1.078948 4.271514 5.698738 4.789037 6.108093 3.161558 5.686411 5.945707 2.991797 6.049403 4.443406 4.756954 5.822165 5.737041 2.518403 3.578870 5.798158 5.392997 4.528174 5.996454 6.335156 4.629792 7.578559 7.692087 7.893155 0.000000 4.871230 4.673843 3.839903 4.098733 3.742537 4.250027 5.512507 3.088649 5.389093 4.170016 6.857562 4.509410 2.723473 7.426040 8.007728 2.154756 3.619235 1.085088 3.387346 2.137585 3.869738 3.993931 3.373817 5.728030 2.457441 6.313580 5.525071 4.079458 4.604122 6.906386 4.686537 5.520546 3.769582 2.673141 4.363299 7.722744 8.395864 6.904686 8.197198 7.978701 8.950962 3.876376 0.000000 4.875549 2.912814 4.682366 4.024933 5.597004 3.895237 4.912722 3.839202 5.788228 5.035163 5.919504 4.881866 2.749710 7.180193 6.583565 2.151445 5.557488 3.386135 1.084272 3.870255 2.141077 4.674591 3.375305 4.482958 4.380454 6.528626 6.461244 5.795830 4.893850 5.564196 5.760228 5.330056 2.387486 3.538556 2.681595 7.769784 7.888848 7.121045 7.110836 6.016240 7.426572 6.356880 4.289819 0.000000 2.871396 5.992311 4.770286 4.461297 3.595354 5.975415 7.441448 5.222564 7.603998 6.520387 8.602842 5.931840 4.680937 9.180850 9.830430 3.417145 4.302437 2.156117 3.868822 1.082810 3.404206 3.702557 2.153195 7.653019 4.602053 8.595241 7.678381 6.519424 6.938453 8.388659 6.298238 6.744448 5.532938 4.825027 5.331788 9.663358 10.026972 8.552858 10.202455 9.726317 10.682153 4.835841 2.467158 4.953031 0.000000 2.873898 4.752575 5.479023 4.400329 5.507261 5.734319 7.014224 5.703925 7.897904 7.110041 7.881370 6.227157 4.698889 8.990333 8.714375 3.416730 6.032926 3.867823 2.157953 3.404838 1.083122 4.434965 2.152556 6.775675 5.865259 8.760032 8.384332 7.716097 7.137780 7.329030 7.141346 6.596870 4.702584 5.355303 4.076340 9.708202 9.613607 8.736326 9.356882 8.197217 9.446520 6.991993 4.952842 2.471485 4.297167 0.000000 3.572947 4.717730 3.141660 2.103304 2.154449 5.079323 6.582887 5.375781 7.318663 6.894739 7.156445 4.488252 5.384080 7.644387 8.483428 4.252717 3.146632 3.915165 4.078641 3.371775 3.559779 1.078690 3.159011 6.977324 4.952282 8.388112 7.271981 7.297181 7.501366 6.547146 5.194750 4.744802 5.924620 6.173893 3.775450 8.457049 8.176466 6.968649 9.178479 8.441606 9.047299 4.175671 4.531440 4.777703 3.669512 3.974933 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5061920 0.1420851 0.1312298 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= 1.10D-06 NBF= 658 NBsUse= 656 1.00D-06 EigRej= 9.78D-07 NBFU= 656 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= 672 672 672 672 672 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1400.40553702908 -1400.40553703 1 1.395095474435e+03 -7.665916986376e+03 2.676947234038e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773927493 LenY= 3773463051 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 5.0455 245.73 0.0099 0.000 88 90 0.14245 88 91 -0.31373 89 90 0.56982 89 91 0.21044 -1400.22011755 2 Singlet-A 5.5241 224.44 0.1871 0.000 88 90 0.23887 89 90 -0.25166 89 91 0.60057 3 Singlet-A 5.5525 223.29 0.0067 0.000 89 90 -0.12054 89 92 0.68149 4 Singlet-A 5.7660 215.03 0.0018 0.000 89 93 0.49744 89 94 -0.46354 5 Singlet-A 5.9560 208.17 0.0246 0.000 87 90 0.66702 88 90 0.14214 88 91 0.13005 6 Singlet-A 6.0476 205.02 0.0185 0.000 87 91 0.57819 88 90 -0.27202 88 92 0.24987 7 Singlet-A 6.0777 204.00 0.0080 0.000 87 90 0.10541 87 91 -0.21120 88 90 -0.14164 88 91 -0.13417 88 92 0.37239 89 93 -0.23181 89 94 -0.27413 89 95 0.32949 8 Singlet-A 6.0859 203.72 0.0253 0.000 87 90 0.10625 87 91 -0.22580 88 90 -0.10219 88 91 -0.14692 88 92 0.37477 89 93 0.23897 89 94 0.24417 89 95 -0.34516 9 Singlet-A 6.1836 200.50 0.0692 0.000 86 90 0.33912 87 91 -0.18759 87 92 0.27179 88 91 0.39660 89 90 0.19950 10 Singlet-A 6.2287 199.05 0.0082 0.000 86 90 -0.44062 87 92 0.52209 PT53185.100S Fri Jul 23 22:44:17 2021 GINC-BELVIS25 PAULAPLA 23-Jul-2021 0 Electronic spectrum ipconazole_RSS CONF9 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1400.405537 RMSD=2.828e-09 PG=C01 [X(C18H24Cl1N3O1)] 0 5.3332309267 0.1351648137 -0.7012358607 0 -1.2347074774 0.0848319338 -1.4756057696 0 -0.2811013551 1.5966193725 0.8803455089 0 0.5981745994 1.8301912911 -0.1321314677 0 1.6077894536 2.1183763111 1.8614201268 0 -1.8244448965 -0.0704502538 -0.1792133006 0 -3.3152594031 -0.4350909134 -0.4064352674 0 -1.2560435213 -1.2865666489 0.6546202279 0 -3.7086609979 -1.1831231069 0.8715413497 0 -2.5017631957 -2.1003158607 1.0999742596 0 -4.2656031958 0.6726011161 -0.9208691238 0 -1.6730553549 1.2487889699 0.6042336786 0 -0.2508269791 -2.1809160685 -0.0971414306 0 -4.9621068381 1.4851039941 0.1823063452 0 -5.3280509002 0.0618632974 -1.8482827036 0 1.1384524079 -1.6077565029 -0.2631377607 0 0.3409439622 1.7725950325 2.0576241856 0 1.948270797 -1.3867176745 0.8571852327 0 1.6591984665 -1.2973918363 -1.5231798942 0 3.231953446 -0.8624718595 0.7349694217 0 2.9417272213 -0.7703497753 -1.67021112 0 1.7160303305 2.1356233807 0.5069604099 0 3.71097897 -0.5549202791 -0.5336390405 0 -3.2563203082 -1.1892699803 -1.2021535543 0 -0.7538851463 -0.8946921943 1.5426691504 0 -4.6461456226 -1.7339480555 0.7649361763 0 -3.8322565972 -0.4880713317 1.7080492402 0 -2.4116808813 -2.4508282618 2.1312503967 0 -2.6017747701 -2.987469252 0.4652166857 0 -3.6627373313 1.3601141148 -1.5262148452 0 -2.1723652482 1.1793785177 1.569567938 0 -2.1067342123 2.0709884078 0.0353011724 0 -0.6647232931 -2.4429757648 -1.0736048442 0 -0.1678152274 -3.1145036013 0.4712113316 0 -0.3901529836 0.555865178 -1.3826904222 0 -5.6571267512 0.8585773092 0.7504505503 0 -5.5440829723 2.2982109358 -0.2632146498 0 -4.2665609117 1.9347240982 0.8933718921 0 -5.9305002075 -0.6829474557 -1.3159530599 0 -4.8672640673 -0.4320423205 -2.7092527523 0 -6.0096471613 0.8304342233 -2.2269204003 0 -0.1571649378 1.6455315928 3.006239461 0 1.5729957522 -1.6239722536 1.8472841657 0 1.053104474 -1.4584148805 -2.4076952228 0 3.8429481593 -0.6866476836 1.6114669904 0 3.3292049544 -0.5267615631 -2.6518821566 0 2.6284504647 2.3679341228 -0.0194363124 Gaussian 16 23-Jul-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_RSS/octanol/CONF9/ #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_RSS CONF9 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 2193.5378455306 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 -0.0631420588 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.613622 0.000000 6.013150 2.957258 0.000000 5.061398 2.865425 1.361173 0.000000 4.937535 4.832270 2.191494 2.253136 0.000000 7.179631 1.432668 2.506730 3.079568 4.553612 0.000000 8.672283 2.396277 3.871662 4.530090 5.991642 1.551490 0.000000 6.875915 2.533585 3.051922 3.710968 4.609939 1.580284 2.468040 0.000000 9.271856 3.638304 4.413073 5.351285 6.335961 2.427426 1.532169 2.464364 0.000000 8.344391 3.607480 4.318206 5.155248 5.938484 2.493077 2.388309 1.553173 1.532980 0.000000 9.616376 3.136803 4.469277 5.061468 6.657938 2.657336 1.547507 3.921474 2.639438 3.857980 0.000000 7.213353 2.423361 1.461082 2.457386 3.619481 1.541785 2.560027 2.569916 3.182662 3.485544 3.062554 0.000000 6.075431 2.828745 3.902073 4.100123 5.076843 2.633833 3.540383 1.541255 3.727003 2.550744 4.993948 3.778563 0.000000 10.420987 4.313113 4.734079 5.579846 6.810580 3.520706 2.597282 4.651897 3.027475 4.444169 1.536969 3.324414 5.976115 0.000000 10.723060 4.110338 5.939073 6.418123 8.130008 3.883111 2.525315 4.966289 3.401449 4.621162 1.536845 4.558796 5.820203 2.506556 0.000000 4.563537 3.157027 3.686558 3.482606 4.314868 3.339029 4.607736 2.584386 4.996230 3.918145 5.902242 4.100824 1.512007 6.854271 6.864108 0.000000 5.934258 4.220774 1.343091 2.205564 1.327764 3.617895 4.930851 3.725219 5.151928 4.898726 5.594791 2.538289 4.541306 5.632212 7.093674 4.177168 0.000000 4.025265 4.211736 3.724371 3.626294 3.661980 4.127961 5.496097 3.212272 5.660613 4.513421 6.783399 4.485965 2.525376 7.513730 7.897012 1.399924 3.742434 0.000000 4.028191 3.207413 4.232848 3.583652 4.808912 3.930318 5.170678 3.638896 5.878917 4.983897 6.272713 4.702429 2.542125 7.381914 7.125652 1.398288 4.897425 2.399517 0.000000 2.733739 5.072976 4.290666 3.865112 3.576626 5.199057 6.659689 4.508706 6.949360 5.877159 7.830173 5.341688 3.815817 8.541614 8.988952 2.436065 4.129277 1.391981 2.786028 0.000000 2.734622 4.267530 4.742837 3.823708 4.753583 5.042750 6.392137 4.826241 7.131518 6.250946 7.388453 5.526865 3.828400 8.425526 8.313454 2.435756 5.208397 2.784708 1.394371 2.424379 0.000000 4.306473 4.104043 2.102017 1.323378 1.358887 4.227595 5.723350 4.535021 6.369794 6.007048 6.321319 3.504545 4.781839 6.717596 7.711468 3.865170 2.104094 3.547320 3.988771 3.367282 3.832374 0.000000 1.770878 5.075076 4.750282 3.942019 4.160076 5.567876 7.028411 5.159320 7.577614 6.607201 8.079766 5.791023 4.304683 8.938495 9.154932 2.792764 4.846556 2.394456 2.395884 1.390475 1.389228 3.507377 0.000000 8.705483 2.405209 4.577107 5.011908 6.632162 2.085289 1.097920 2.730967 2.122466 2.588272 2.136431 3.422557 3.352224 3.461028 2.504972 4.513414 5.686748 5.600681 4.927177 6.779155 6.229797 6.220953 7.027985 0.000000 6.568767 3.209461 2.620845 3.472465 3.841574 2.188687 3.251289 1.092868 3.043732 2.169006 4.567011 2.513970 2.143926 5.022265 5.773781 2.711151 2.928865 2.830835 3.922317 4.066980 4.898532 4.044254 4.935738 3.725991 0.000000 10.258226 4.468322 5.491777 6.403961 7.426600 3.408906 2.197817 3.421273 1.092543 2.201102 2.962808 4.214476 4.501309 3.286577 3.243277 5.876601 6.232010 6.604196 6.721861 7.926211 8.027097 7.451001 8.539200 2.469358 4.056958 0.000000 9.497328 4.148631 4.200206 5.328164 6.034169 2.787019 2.177415 2.895545 1.094586 2.176993 2.906228 2.982825 4.353283 2.738225 3.897092 5.463261 4.759035 5.911517 6.422766 7.140737 7.574905 6.253789 7.869564 3.048387 3.109512 1.761842 0.000000 8.642569 4.563360 4.741937 5.701689 6.091517 3.368870 3.364446 2.207134 2.208189 1.092934 4.744288 4.069953 3.115746 5.078840 5.536742 4.364323 5.041792 4.665271 5.590826 6.026864 6.777470 6.380584 6.941402 3.662858 2.348675 2.715431 2.459583 0.000000 8.606728 3.882615 5.154777 5.814323 6.763096 3.086832 2.789888 2.177139 2.155449 1.095427 4.252725 4.339093 2.548280 5.065088 4.699286 4.052580 5.818382 4.839314 4.996596 6.214561 6.340827 6.700094 6.838557 2.538124 2.992543 2.416733 3.050526 1.760621 0.000000 9.116388 2.743034 4.157274 4.507750 6.311061 2.690771 2.144157 4.189646 3.495626 4.496588 1.096615 2.917197 5.120769 2.150123 2.135990 5.784033 5.389203 6.686486 5.948558 7.588781 6.941078 5.802272 7.682724 2.601836 4.792037 3.973624 3.728940 5.428211 4.898257 0.000000 7.910809 3.369023 2.055723 3.315905 3.905952 2.177466 2.795945 2.785258 2.903250 3.329477 3.292529 1.089036 4.214476 3.130594 4.784234 4.699835 2.628084 4.906320 5.511838 5.837154 6.360153 4.142844 6.484212 3.803669 2.512883 3.905700 2.356863 3.681190 4.332044 3.440602 0.000000 7.722887 2.643499 2.066897 2.720763 4.139401 2.170591 2.817108 3.518580 3.722191 4.323119 2.744169 1.089850 4.641188 2.918565 4.238084 4.914618 3.189037 5.392058 5.287447 6.131583 6.038952 3.852294 6.408188 3.671802 3.591326 4.632334 3.510598 4.993278 5.100773 2.316208 1.775739 0.000000 6.539184 2.622270 4.503711 4.554255 5.880869 2.788148 3.391468 2.161875 3.825752 2.866457 4.764083 4.178636 1.092459 5.956058 5.349857 2.146134 5.346681 3.416339 2.629656 4.577447 4.019963 5.397198 4.796153 2.881784 3.041385 4.442373 4.646775 3.650071 2.533103 4.863788 4.730835 4.866718 0.000000 6.495882 3.894111 4.730212 5.039918 5.698112 3.526150 4.225627 2.135236 4.053157 2.621304 5.750819 4.617550 1.096130 6.650195 6.488250 2.125062 5.163262 2.758993 3.258446 4.086520 4.444097 5.577991 4.754602 4.005688 2.533587 4.695493 4.675045 2.868994 2.437280 6.018837 4.864363 5.553265 1.756224 0.000000 5.779143 0.971482 2.493270 2.040734 4.117945 1.974290 3.239030 2.880097 4.372429 4.204500 3.904615 2.464518 3.026883 4.920921 4.984340 2.875985 3.721653 3.776095 2.766612 4.428975 3.597630 3.240744 4.332899 3.360507 3.285445 5.288574 4.742421 5.047233 4.567412 3.373014 3.504408 2.693130 3.027205 4.118008 0.000000 11.109396 5.011168 5.428004 6.391540 7.456565 4.051767 2.914842 4.896975 2.824840 4.339762 2.182713 4.005804 6.259793 1.094704 2.737966 7.300004 6.206527 7.930625 7.959033 9.054170 9.080380 7.486894 9.560767 3.710824 5.267195 2.782711 2.461830 4.836496 4.920224 3.067953 3.594083 3.819249 6.257118 6.782027 5.690601 0.000000 11.098945 4.993962 5.431292 6.161457 7.462955 4.410592 3.529746 5.663950 4.095868 5.519151 2.170168 4.103487 6.936045 1.094682 2.749611 7.740340 6.347921 8.424331 8.148812 9.381103 9.132616 7.302660 9.688636 4.275276 6.033394 4.256958 3.818324 6.172421 6.093128 2.452480 3.997419 3.457761 6.851550 7.664275 5.554457 1.764325 0.000000 9.896322 4.269226 3.999797 4.972749 5.956411 3.336929 2.865396 4.415533 3.167444 4.408939 2.210074 2.698218 5.834872 1.091584 3.485834 6.565124 4.755089 7.046802 7.169444 8.004818 8.114727 5.998422 8.477962 3.895016 4.556981 3.690493 2.592732 4.919959 5.213714 2.559136 2.326681 2.328026 6.000541 6.517103 4.701941 1.764141 1.761215 0.000000 11.310120 4.760824 6.475790 7.095132 8.646903 4.304303 2.779953 5.108626 3.157828 4.427401 2.182999 5.054163 5.999008 2.807671 1.095930 7.206510 7.532710 8.203222 7.617349 9.390904 8.879727 8.350855 9.674013 2.724069 5.917254 2.661629 3.685810 5.233613 4.423098 3.059585 5.090979 4.902167 5.557413 6.504995 5.677549 2.592500 3.185103 3.808151 0.000000 10.411722 3.870983 6.167136 6.452153 8.325984 3.973738 2.776994 5.008669 3.837782 4.784239 2.186447 4.899730 5.585085 3.470671 1.094320 6.590479 7.396551 7.751284 6.689567 8.811655 7.885075 7.763807 8.850686 2.332355 5.934035 3.716698 4.537283 5.791015 4.662607 2.462171 5.307303 4.627987 4.937666 6.276605 4.772866 3.776126 3.727663 4.352164 1.770511 0.000000 11.466124 4.890853 6.561888 7.003639 8.740633 4.745589 3.489333 5.948253 4.353093 5.653563 2.184576 5.195814 6.838728 2.707454 1.094825 7.803624 7.718484 8.817932 7.989624 9.851188 9.110408 8.298416 9.963783 3.565131 6.693945 4.169700 4.686520 6.534960 5.782524 2.505900 5.409235 4.678606 6.372877 7.547811 5.689185 2.998300 2.495448 3.740859 1.768177 1.769613 0.000000 6.794927 4.866602 2.130065 3.233266 2.156214 3.983908 5.094006 3.915973 5.017106 4.812729 5.766111 2.867919 4.927621 5.575644 7.267218 4.790755 1.078948 4.271514 5.698738 4.789037 6.108093 3.161558 5.686411 5.945707 2.991797 6.049403 4.443406 4.756954 5.822165 5.737041 2.518403 3.578870 5.798158 5.392997 4.528174 5.996454 6.335156 4.629792 7.578559 7.692087 7.893155 0.000000 4.871230 4.673843 3.839903 4.098733 3.742537 4.250027 5.512507 3.088649 5.389093 4.170016 6.857562 4.509410 2.723473 7.426040 8.007728 2.154756 3.619235 1.085088 3.387346 2.137585 3.869738 3.993931 3.373817 5.728030 2.457441 6.313580 5.525071 4.079458 4.604122 6.906386 4.686537 5.520546 3.769582 2.673141 4.363299 7.722744 8.395864 6.904686 8.197198 7.978701 8.950962 3.876376 0.000000 4.875549 2.912814 4.682366 4.024933 5.597004 3.895237 4.912722 3.839202 5.788228 5.035163 5.919504 4.881866 2.749710 7.180193 6.583565 2.151445 5.557488 3.386135 1.084272 3.870255 2.141077 4.674591 3.375305 4.482958 4.380454 6.528626 6.461244 5.795830 4.893850 5.564196 5.760228 5.330056 2.387486 3.538556 2.681595 7.769784 7.888848 7.121045 7.110836 6.016240 7.426572 6.356880 4.289819 0.000000 2.871396 5.992311 4.770286 4.461297 3.595354 5.975415 7.441448 5.222564 7.603998 6.520387 8.602842 5.931840 4.680937 9.180850 9.830430 3.417145 4.302437 2.156117 3.868822 1.082810 3.404206 3.702557 2.153195 7.653019 4.602053 8.595241 7.678381 6.519424 6.938453 8.388659 6.298238 6.744448 5.532938 4.825027 5.331788 9.663358 10.026972 8.552858 10.202455 9.726317 10.682153 4.835841 2.467158 4.953031 0.000000 2.873898 4.752575 5.479023 4.400329 5.507261 5.734319 7.014224 5.703925 7.897904 7.110041 7.881370 6.227157 4.698889 8.990333 8.714375 3.416730 6.032926 3.867823 2.157953 3.404838 1.083122 4.434965 2.152556 6.775675 5.865259 8.760032 8.384332 7.716097 7.137780 7.329030 7.141346 6.596870 4.702584 5.355303 4.076340 9.708202 9.613607 8.736326 9.356882 8.197217 9.446520 6.991993 4.952842 2.471485 4.297167 0.000000 3.572947 4.717730 3.141660 2.103304 2.154449 5.079323 6.582887 5.375781 7.318663 6.894739 7.156445 4.488252 5.384080 7.644387 8.483428 4.252717 3.146632 3.915165 4.078641 3.371775 3.559779 1.078690 3.159011 6.977324 4.952282 8.388112 7.271981 7.297181 7.501366 6.547146 5.194750 4.744802 5.924620 6.173893 3.775450 8.457049 8.176466 6.968649 9.178479 8.441606 9.047299 4.175671 4.531440 4.777703 3.669512 3.974933 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5061920 0.1420851 0.1312298 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= 1.17D-06 NBF= 1121 NBsUse= 1117 1.00D-06 EigRej= 8.96D-07 NBFU= 1117 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= 1241 1236 1238 1238 1241 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1400.41172599523 -1400.46998008551 -0.058254090283 -1400.46993128761 0.000048797907 -1400.47025722180 -0.000325934191 -1400.47028597281 -0.000028751012 -1400.47028979673 -0.000003823916 -1400.47029016119 -0.000000364461 -1400.47029018628 -0.000000025093 -1400.47029019073 -0.000000004450 -1400.47029019131 -0.000000000578 -1400.47029019107 0.000000000233 -1400.47029019115 -0.000000000073 -1400.47029019 12 1.394826778258e+03 -7.666008736128e+03 2.677242926805e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3771671581 LenY= 3770085241 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. PT50645.700S Fri Jul 23 23:37:08 2021 GINC-BELVIS25 PAULAPLA 23-Jul-2021 0 Single Point ipconazole_RSSCONF9 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1400.4702902 RMSD=3.274e-09 Dipole=-2.4440118,-0.6320963,1.1015437 Quadrupole=-7.198512,1.3963729,5.8021392,-3.0565121,-6.6342113,-1.9964253 PG=C01 [X(C18H24Cl1N3O1)] 0 5.3332309267 0.1351648137 -0.7012358607 0 -1.2347074774 0.0848319338 -1.4756057696 0 -0.2811013551 1.5966193725 0.8803455089 0 0.5981745994 1.8301912911 -0.1321314677 0 1.6077894536 2.1183763111 1.8614201268 0 -1.8244448965 -0.0704502538 -0.1792133006 0 -3.3152594031 -0.4350909134 -0.4064352674 0 -1.2560435213 -1.2865666489 0.6546202279 0 -3.7086609979 -1.1831231069 0.8715413497 0 -2.5017631957 -2.1003158607 1.0999742596 0 -4.2656031958 0.6726011161 -0.9208691238 0 -1.6730553549 1.2487889699 0.6042336786 0 -0.2508269791 -2.1809160685 -0.0971414306 0 -4.9621068381 1.4851039941 0.1823063452 0 -5.3280509002 0.0618632974 -1.8482827036 0 1.1384524079 -1.6077565029 -0.2631377607 0 0.3409439622 1.7725950325 2.0576241856 0 1.948270797 -1.3867176745 0.8571852327 0 1.6591984665 -1.2973918363 -1.5231798942 0 3.231953446 -0.8624718595 0.7349694217 0 2.9417272213 -0.7703497753 -1.67021112 0 1.7160303305 2.1356233807 0.5069604099 0 3.71097897 -0.5549202791 -0.5336390405 0 -3.2563203082 -1.1892699803 -1.2021535543 0 -0.7538851463 -0.8946921943 1.5426691504 0 -4.6461456226 -1.7339480555 0.7649361763 0 -3.8322565972 -0.4880713317 1.7080492402 0 -2.4116808813 -2.4508282618 2.1312503967 0 -2.6017747701 -2.987469252 0.4652166857 0 -3.6627373313 1.3601141148 -1.5262148452 0 -2.1723652482 1.1793785177 1.569567938 0 -2.1067342123 2.0709884078 0.0353011724 0 -0.6647232931 -2.4429757648 -1.0736048442 0 -0.1678152274 -3.1145036013 0.4712113316 0 -0.3901529836 0.555865178 -1.3826904222 0 -5.6571267512 0.8585773092 0.7504505503 0 -5.5440829723 2.2982109358 -0.2632146498 0 -4.2665609117 1.9347240982 0.8933718921 0 -5.9305002075 -0.6829474557 -1.3159530599 0 -4.8672640673 -0.4320423205 -2.7092527523 0 -6.0096471613 0.8304342233 -2.2269204003 0 -0.1571649378 1.6455315928 3.006239461 0 1.5729957522 -1.6239722536 1.8472841657 0 1.053104474 -1.4584148805 -2.4076952228 0 3.8429481593 -0.6866476836 1.6114669904 0 3.3292049544 -0.5267615631 -2.6518821566 0 2.6284504647 2.3679341228 -0.0194363124