Gaussian 16 GINC-BELVIS12 PAULAPLA Optimization ipconazole_RSR CONF109 octanol EM64L-G16RevC.01 5-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 47 47 89 89 658 (5D, 7F) 6-311+G(d,p) 135 135 C1[X(C18H24ClN3O)] C1[X(C18H24ClN3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 309.66509999999977 0 1 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2616912/Gau-17956.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2616912/" chk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RSR/octanol/CONF109/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization ipconazole_RSR CONF109 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 1.7349 1.4094 0.9685 1.3357 1.4474 1.3319 1.312 1.3147 1.3436 1.5573 1.5524 1.5364 1.5485 1.5383 1.0973 1.5246 1.5334 1.0982 1.5255 1.0914 1.0914 1.0905 1.0941 1.5292 1.5261 1.0955 1.0888 1.0893 1.5042 1.0905 1.0923 1.0919 1.0906 1.0934 1.0934 1.0923 1.0884 1.3922 1.3931 1.0789 1.3875 1.0833 1.3864 1.0839 1.3851 1.0818 1.3858 1.0818 1.0788 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 109.0384 120.9046 109.633 129.4468 102.9554 102.7905 108.8523 110.5758 111.9489 103.7108 108.4604 112.8795 105.6213 117.0063 106.7219 112.1948 108.0764 106.8252 102.8667 116.386 107.5409 112.5218 108.4452 108.6875 106.6765 111.8634 110.3508 110.921 110.66 106.4261 104.9204 112.7717 109.3282 112.6149 110.3494 106.8679 109.4832 115.0005 107.9127 108.338 107.9211 107.9668 114.1329 106.8569 107.8345 109.619 110.7547 107.3578 112.0755 111.4835 109.3103 107.8096 109.4348 106.558 110.8071 113.0183 110.9877 107.0341 107.3126 107.4125 111.6413 110.029 112.8848 106.7846 108.3475 106.8605 121.6126 120.427 117.9566 110.1339 122.9606 126.9055 121.461 119.856 118.6824 121.5396 119.8912 118.5666 119.1196 120.1619 120.7179 119.0584 120.2384 120.7023 114.4868 121.852 123.6612 119.5998 119.5349 120.8644 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 160.4744 -86.2159 40.5838 -178.5668 0.1245 57.9634 179.3083 -65.5441 -120.4403 0.9045 116.0522 -0.0001 179.9328 178.5458 -1.5213 -0.2133 179.8465 -0.1214 179.9491 0.2141 -179.8469 94.5708 -31.0739 -150.5685 -23.176 -148.8207 91.6847 -143.3982 90.9571 -28.5375 -78.2475 45.2508 167.3859 38.2948 161.793 -76.0718 155.4708 -81.0309 41.1042 -61.1985 178.9974 60.717 178.6817 58.8776 -59.4028 64.3454 -55.4587 -173.7391 -0.5721 -122.0285 119.6895 127.9864 6.53 -111.752 -114.4967 124.0468 5.7648 -175.5432 -53.3205 67.2386 62.1565 -175.6208 -55.0618 -56.1036 66.1191 -173.3219 -39.0848 -162.0034 79.2636 -165.1153 71.9661 -46.7669 74.6232 -48.2954 -167.0284 177.4575 56.506 -61.0379 -64.1951 174.8534 57.3095 55.9265 -65.025 177.4311 24.7064 147.7261 -92.9492 146.7594 -90.221 29.1038 -95.3561 27.6636 146.9883 -176.0274 -55.8993 64.8458 57.848 177.976 -61.2789 -58.8144 61.3137 -177.9412 -57.8797 -176.2593 64.4681 64.9581 -53.4215 -172.694 -178.4091 63.2113 -56.0612 95.2508 -84.0284 -141.6983 39.0225 -26.1822 154.5386 -179.1104 1.1959 0.186 -179.5077 179.272 -1.3186 -0.0331 179.3763 -0.1627 -179.8851 179.5345 -0.1879 -0.1392 179.5108 -179.5561 0.0938 -179.6546 -0.0166 0.0662 179.7042 179.8026 0.1644 0.1544 -179.4839 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2111.4166324603 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= 1.03D-06 NBF= 658 NBsUse= 655 1.00D-06 EigRej= 8.43D-07 NBFU= 655 Berny optimization. local minimum Step number 20 out of a maximum of 282 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00098 0.00166 0.00285 0.00376 0.00434 0.00548 0.00727 0.01083 0.01161 0.01574 0.01597 0.02005 0.02150 0.02179 0.02218 0.02228 0.02253 0.02265 0.02269 0.02275 0.02283 0.02369 0.02639 0.02656 0.03535 0.03681 0.03917 0.04045 0.04110 0.04311 0.04618 0.04841 0.05030 0.05071 0.05242 0.05316 0.05385 0.05435 0.05452 0.05469 0.05524 0.05630 0.05637 0.05788 0.06027 0.06177 0.07139 0.07272 0.07395 0.07539 0.08518 0.09171 0.09845 0.10498 0.12554 0.13207 0.13993 0.14325 0.15603 0.15695 0.15886 0.15995 0.15997 0.15998 0.16000 0.16004 0.16011 0.16012 0.16053 0.16103 0.16139 0.16768 0.17451 0.18312 0.19705 0.19801 0.21862 0.22005 0.23186 0.23206 0.23491 0.24541 0.24943 0.25009 0.25796 0.26241 0.27156 0.28007 0.28653 0.28994 0.29029 0.29400 0.29820 0.30160 0.31533 0.32147 0.32842 0.33886 0.34034 0.34244 0.34376 0.34424 0.34435 0.34519 0.34569 0.34607 0.34633 0.34660 0.34687 0.34748 0.34838 0.34970 0.35171 0.35550 0.35621 0.35771 0.35782 0.36135 0.36157 0.36333 0.39082 0.39968 0.43098 0.43196 0.44588 0.46670 0.47446 0.47843 0.49828 0.50285 0.53060 0.54030 0.56390 0.59808 0.64074 -6.20156982e-10 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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1.92739 1.89601 1.95596 1.93068 1.89994 1.88894 1.91378 1.87270 1.92947 1.96784 1.92911 1.87621 1.87792 1.87997 1.94074 1.91968 1.95685 1.87226 1.89566 1.87554 2.12045 2.10000 2.06240 1.92412 2.14378 2.21528 2.11866 2.08800 2.07652 2.11976 2.08779 2.07563 2.07381 2.10542 2.10395 2.07269 2.10722 2.10326 1.99459 2.12826 2.16034 2.08272 2.08143 2.11902 2.82632 -1.48591 0.72174 -3.11761 0.00370 1.01084 3.12260 -1.13090 -2.10596 0.00580 2.03548 -0.00101 -3.14021 3.11809 -0.02112 -0.00531 3.13831 -0.00210 3.13698 0.00476 -3.13890 1.62318 -0.57085 -2.65557 -0.42585 -2.61988 1.57858 -2.54184 1.54732 -0.53740 -1.33718 0.83196 2.95218 0.68607 2.85521 -1.30776 2.76041 -1.35364 0.76658 -1.07283 3.12725 1.03987 3.11982 1.03672 -1.05066 1.10796 -0.97514 -3.06252 0.00799 -2.10726 2.10931 2.25303 0.13779 -1.92883 -1.97033 2.19761 0.13099 -3.07356 -0.92992 1.15981 1.07793 -3.06162 -0.97189 -0.99603 1.14761 -3.04585 -0.68776 -2.83934 1.37132 -2.89395 1.23765 -0.83487 1.28390 -0.86769 -2.94022 -3.11833 1.05517 -0.99839 -1.04601 3.12748 1.07392 1.06004 -1.04964 -3.10321 0.42311 2.56827 -1.61746 2.54357 -1.59446 0.50300 -1.67168 0.47347 2.57093 -3.08953 -0.98888 1.11633 0.98951 3.09015 -1.08782 -1.05213 1.04852 -3.12945 -1.01079 -3.08218 1.11525 1.14232 -0.92906 -3.01482 -3.09402 1.11778 -0.96798 1.75438 -1.35914 -2.39515 0.77451 -0.35758 2.81209 -3.10997 0.03026 0.00414 -3.13882 3.10933 -0.03535 -0.00511 3.13340 0.00084 -3.14046 -3.13940 0.00248 0.00107 3.13814 -3.13746 -0.00039 3.14042 -0.00509 -0.00146 3.13621 -3.14136 0.00415 0.00474 -3.13293 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.018173 0.003290 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.641214e-07 Optimization completed on the basis of negligible forces. -- 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 1.4358 0.9711 1.36 1.4624 1.3421 1.3242 1.3285 1.358 1.5659 1.5592 1.5426 1.5608 1.5476 1.0965 1.5323 1.5409 1.0982 1.5348 1.092 1.0933 1.0917 1.0951 1.5383 1.5343 1.0962 1.0898 1.0875 1.5114 1.0904 1.0927 1.0946 1.0926 1.0966 1.0962 1.095 1.0906 1.3983 1.4 1.0789 1.3947 1.0847 1.3931 1.0854 1.3898 1.0831 1.3912 1.0831 1.0793 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 108.5015 121.1154 109.3695 129.5038 103.024 103.0811 108.378 110.4923 111.0042 103.6275 109.7561 113.2392 105.3116 117.1712 106.2201 112.3355 108.3793 107.0173 102.7201 116.4425 106.8759 113.2154 108.6152 108.5389 106.6678 111.3913 110.2523 110.9293 110.837 106.8148 104.8853 112.483 108.7428 113.0591 110.2937 107.3345 109.7693 114.7589 107.1764 108.767 108.3238 107.8503 114.0287 106.6048 107.4068 109.5281 110.4359 108.6429 112.0727 110.5915 108.8655 108.229 109.6525 107.3141 110.5514 112.7439 110.528 107.5019 107.5986 107.7159 111.1987 109.9871 112.1183 107.2732 108.6164 107.4572 121.4886 120.3269 118.1656 110.2448 122.8255 126.9295 121.3916 119.6321 118.9762 121.4534 119.6242 118.9222 118.8209 120.634 120.5451 118.7583 120.7342 120.507 114.2798 121.9391 123.7809 119.3309 119.2596 121.4092 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 161.9118 -85.183 41.3083 -178.6673 0.2205 57.814 178.802 -64.8974 -120.8261 0.162 116.4625 -0.0698 -179.9141 178.6961 -1.1482 -0.306 179.8055 -0.1098 179.7265 0.2677 -179.8462 92.8871 -32.8046 -152.2714 -24.5082 -150.1998 90.3333 -145.7374 88.5709 -30.8959 -76.5439 47.7601 169.2232 39.3649 163.6689 -74.868 158.2217 -77.4743 43.9889 -61.4178 179.235 59.6236 178.7973 59.4501 -60.1613 63.5407 -55.8066 -175.4179 0.5821 -120.5995 120.9965 129.2163 8.0346 -110.3694 -112.7551 126.0633 7.6593 -176.1026 -53.2666 66.4607 61.7709 -175.393 -55.6657 -57.0606 65.7755 -174.4972 -39.3833 -162.6561 78.5967 -165.792 70.9351 -47.812 73.5753 -49.6975 -168.4447 -178.5029 60.637 -57.0312 -59.7591 179.3808 61.7127 60.9169 -59.9432 -177.6114 24.1517 147.0534 -92.77 145.6272 -91.4712 28.7055 -95.8865 27.0152 147.1918 -177.0104 -56.651 63.9659 56.6804 177.0398 -62.3433 -60.2923 60.0671 -179.316 -57.8939 -176.5766 63.9248 65.4795 -53.2031 -172.7018 -177.2459 64.0714 -55.4273 100.5588 -77.8268 -137.2245 44.3899 -20.4597 161.1547 -178.1811 1.7453 0.2383 -179.8354 178.1418 -2.0295 -0.2967 179.5321 0.0517 -179.93 -179.8751 0.1432 0.0628 179.8106 -179.7671 -0.0193 179.9262 -0.2976 -0.092 179.6841 -179.9823 0.2414 0.2694 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 Grimme-D3 -0.0581887955 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 8.814844 0.000000 8.720887 2.973066 0.000000 9.119873 2.854765 1.335652 0.000000 8.644117 4.805402 2.169797 2.233360 0.000000 8.284358 1.409391 2.504848 3.033349 4.518050 0.000000 8.939650 2.414511 3.834005 4.472711 5.931586 1.557264 0.000000 6.743751 2.436037 3.101194 3.692576 4.637506 1.552416 2.445624 0.000000 8.041150 3.197383 4.876599 5.487460 6.790328 2.474195 1.548507 2.418512 0.000000 6.739687 2.974945 4.535829 5.011579 6.143905 2.405955 2.465898 1.524633 1.525462 0.000000 10.328988 2.806514 4.699931 5.082344 6.855762 2.639479 1.538263 3.817556 2.561985 3.649285 0.000000 8.923201 2.442505 1.447446 2.421770 3.583830 1.536440 2.510175 2.573974 3.727316 3.773307 3.404284 0.000000 6.027259 2.919674 3.213699 3.425577 4.101419 2.622433 3.859996 1.533400 3.806383 2.542990 5.070214 3.361602 0.000000 11.053126 4.298652 6.012666 6.534657 8.178711 3.947686 2.504780 4.895642 3.022800 4.444890 1.529221 4.619716 6.286074 0.000000 11.343506 3.124568 4.457996 4.720759 6.559420 3.146398 2.584510 4.622117 3.947968 4.854390 1.526145 3.302163 5.709763 2.477129 0.000000 4.523212 4.356994 4.469392 4.771365 4.949908 3.940378 4.938684 2.519435 4.501784 3.068255 6.258745 4.649411 1.504176 7.309577 7.059533 0.000000 8.430765 4.216654 1.331915 2.180232 1.314727 3.608678 4.883597 3.791870 5.782063 5.309458 5.899941 2.513741 3.659581 7.121141 5.685140 4.587955 0.000000 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7.247573 4.292350 9.535450 9.673364 2.788301 6.859896 2.390473 2.389345 1.385145 1.385810 7.429933 0.000000 9.185317 3.278139 3.888135 4.781741 5.951919 2.147641 1.097266 2.914428 2.157844 3.146621 2.132456 2.470746 4.386148 2.662734 2.845045 5.366003 4.767337 6.193992 5.851985 7.284984 6.994733 5.887855 7.627941 0.000000 6.535599 3.345563 3.200689 4.106479 4.603438 2.154955 2.774270 1.098248 2.751992 2.142481 4.288741 2.649658 2.153282 5.176387 5.045708 2.721361 3.593540 3.774505 3.025894 4.770017 4.197865 4.794262 4.931356 2.827120 0.000000 8.623652 3.600706 5.736206 6.195819 7.686882 3.243990 2.201734 3.323760 1.091363 2.169577 2.572810 4.579773 4.560230 2.770209 4.086597 5.235121 6.735093 5.389554 6.168852 6.406656 7.082324 7.338032 7.175148 2.926744 3.801293 0.000000 7.968415 4.168737 5.394536 6.190929 7.247886 3.213516 2.182754 2.966187 1.091372 2.166315 3.232893 4.202784 4.399278 3.290320 4.570240 4.864006 6.140987 5.267196 5.440790 6.130804 6.283898 7.208922 6.583358 2.270980 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3.995390 3.689235 4.515141 5.012330 4.622655 3.422593 3.500952 3.517399 2.771124 2.925721 2.454984 0.000000 12.016491 4.930252 6.813063 7.213853 9.000377 4.815123 3.483640 5.873019 4.023371 5.404691 2.178704 5.456333 7.213658 1.094598 2.713519 8.272650 7.991959 8.758683 9.028349 9.875413 10.116131 8.523014 10.487352 3.713860 6.207457 3.597464 4.337481 6.199193 5.556301 2.493259 5.709171 5.022462 7.702817 7.175031 5.778558 0.000000 10.553663 4.683016 6.595600 7.147134 8.747240 4.286158 2.773782 4.926947 2.686454 4.172147 2.204461 5.207588 6.351435 1.092561 3.474665 7.172779 7.672946 7.581719 7.856154 8.567205 8.811871 8.404178 9.120735 3.023954 5.172716 2.203523 2.790522 4.776871 4.471385 2.523143 5.297429 5.125495 6.990882 6.437990 5.628322 1.763844 0.000000 11.286939 4.876170 6.102719 6.812504 8.263933 4.256144 2.801270 5.195411 3.472063 4.934495 2.179910 4.649591 6.672176 1.096600 2.760348 7.654784 7.107216 8.339618 8.169180 9.391967 9.237733 8.044205 9.785841 2.515304 5.230255 3.488101 3.449707 5.627066 5.424850 3.068553 4.587002 4.335053 7.066535 6.899784 5.693367 1.768194 1.767874 0.000000 11.601924 3.813728 4.412680 4.947591 6.499276 3.448448 2.853639 4.888429 4.323251 5.298227 2.184555 3.176329 6.061351 2.795378 1.096209 7.376768 5.495313 8.269464 7.943687 9.514833 9.228579 6.156372 9.927240 2.679806 5.053276 4.635771 4.728206 6.245928 5.652100 3.066209 3.455808 2.356708 6.111966 6.193548 4.293915 3.121518 3.813572 2.608445 0.000000 12.338035 3.995272 5.480183 5.645752 7.553213 4.191168 3.529545 5.652365 4.748520 5.749553 2.168326 4.369166 6.731620 2.676140 1.094959 8.075743 6.719195 8.744190 8.875905 10.032711 10.147295 6.929492 10.654811 3.811345 6.092203 4.670597 5.355064 6.762601 5.803949 2.499381 4.911099 3.582244 6.935646 6.591668 4.546755 2.428151 3.692007 3.026199 1.764488 0.000000 11.195212 2.596779 3.823701 3.886338 5.847499 2.906134 2.910619 4.454637 4.317327 4.917012 2.191742 2.911744 5.315177 3.466215 1.090608 6.754409 5.105533 7.523957 7.557968 8.864550 8.892267 5.172212 9.458358 3.314676 4.965200 4.531128 5.071198 5.984491 4.958973 2.473046 3.695706 2.139776 5.374863 5.168039 2.942090 3.697929 4.345354 3.794263 1.776064 1.762058 0.000000 8.531072 4.897548 2.129551 3.232562 2.156655 4.014268 5.103923 4.045123 5.948554 5.540029 6.227527 2.865866 4.044160 7.320457 6.064291 4.852798 1.078897 6.231606 4.595182 7.181679 5.802447 3.161001 6.980878 4.784516 3.582586 6.959483 6.153797 5.983236 6.150965 6.789540 2.515882 3.544653 3.184408 4.802177 4.549609 8.188033 7.761854 7.095796 5.698739 7.108517 5.628628 0.000000 4.876539 4.655404 5.844852 5.748483 6.493909 4.792346 5.607347 3.620405 4.875096 3.379739 6.624718 5.917522 2.746147 7.651170 7.584463 2.152138 6.294687 1.084748 3.387668 2.141862 3.872045 6.135388 3.376814 6.336196 4.299216 5.183236 5.465825 3.198489 2.891648 6.218502 6.309571 6.787921 3.621957 2.418107 4.732748 8.430487 7.343922 8.230282 8.137030 8.396489 7.225805 6.720397 0.000000 4.875291 5.387470 4.314617 5.039270 4.427132 4.513064 5.463311 3.245780 5.292968 4.211179 6.956466 4.618825 2.724064 7.904233 7.567184 2.154202 3.907496 3.387944 1.085416 3.871292 2.140414 5.040046 3.376632 5.453531 2.723997 6.258523 5.345102 3.982034 4.824194 7.225388 4.327263 5.700054 2.554408 3.742531 5.301879 8.926729 7.845467 7.921614 7.535886 8.640995 7.289291 3.672715 4.290346 0.000000 2.873419 7.024862 7.842456 7.907168 8.178241 6.914679 7.570459 5.503387 6.574205 5.136612 8.723711 7.947128 4.696005 9.547092 9.807897 3.416554 8.009382 2.158132 3.868995 1.083076 3.405617 8.087807 2.152780 8.136398 5.823130 6.886903 6.848592 4.465486 4.914298 8.395528 8.109520 8.915817 5.419898 4.718175 7.123516 10.392858 9.065968 10.040500 10.268433 10.649552 9.547871 8.222964 2.472112 4.954349 0.000000 2.872501 7.530187 6.777310 7.407282 6.655174 6.722702 7.462333 5.262958 6.888046 5.717262 8.976810 7.031244 4.683187 9.749040 9.793000 3.418235 6.305588 3.870454 2.157810 3.405185 1.083135 7.291720 2.153712 7.466255 4.776211 7.727759 6.749714 5.055248 6.250669 9.165930 6.680351 8.115969 4.772482 5.517073 7.514220 10.797660 9.474884 9.786101 9.796466 10.842127 9.595020 5.990847 4.955153 2.471636 4.297883 0.000000 9.607753 4.696347 3.141548 2.104920 2.153822 5.060908 6.575138 5.373602 7.431039 6.676813 7.180137 4.490350 4.535934 8.678220 6.776104 5.597346 3.146891 6.466917 6.112299 7.621163 7.319085 1.079315 7.981051 6.916362 5.790238 8.089261 8.168162 7.362974 6.590080 7.181724 5.197885 4.787017 3.685977 4.363476 3.752542 9.251798 9.200132 8.915688 6.963623 7.560342 5.807862 4.175678 6.446910 5.791977 8.386423 7.894882 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3493567 0.1286473 0.1016540 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= 671 671 671 671 671 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 2099.7249059535 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 -0.0580747348 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 2092.1715578881 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 -0.0575271699 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 2097.4459332255 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 -0.0580765176 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 2098.5793693318 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 -0.0580625047 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 2098.6384048228 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 -0.0579914788 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 2098.4460827228 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 -0.0580006335 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 2098.5309926381 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 -0.0579976789 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 2098.5294427658 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 -0.0579992120 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 2098.3347739791 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 -0.0579816382 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 2098.3245117356 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 -0.0579776659 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 2098.3023435441 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 -0.0579729497 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 2098.2441162450 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 -0.0579659664 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 2098.2417394399 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 -0.0579651123 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 2098.2959634511 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 -0.0579733733 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 2098.2030683402 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 -0.0579624180 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 2098.1795425530 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 -0.0579606751 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 2098.2683413678 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 -0.0579703702 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 2098.1912018302 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 -0.0579616176 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 2098.1950261431 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 -0.0579620514 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= 1.30D-06 NBF= 658 NBsUse= 655 1.00D-06 EigRej= 9.48D-07 NBFU= 655 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= 671 669 670 671 671 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1399.75316881055 -1400.01566606596 -0.262497255411 -1400.36845699538 -0.352790929419 -1400.38810652989 -0.019649534512 -1400.39980125771 -0.011694727817 -1400.40027036074 -0.000469103032 -1400.40032662393 -0.000056263188 -1400.40032973090 -0.000003106969 -1400.40032996821 -0.000000237316 -1400.40033002167 -0.000000053460 -1400.40033002367 -0.000000001999 -1400.40033002415 -0.000000000475 -1400.40033002420 -0.000000000051 -1400.40033002429 -0.000000000095 -1400.40033002 14 1.395713310680e+03 -7.501708043901e+03 2.594242388369e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245781245 LenY= 4245316803 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1.27012214e+00 -5.36207250e-01 -1.16858787e+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 0.011473034 0.009601235 -0.003729957 -0.002446099 -0.002794304 0.013546709 -0.006210301 0.006799192 -0.007165324 -0.007231206 -0.000958776 0.017106027 0.012714102 -0.007605584 -0.004368617 -0.000025534 0.002650211 -0.012112538 -0.002591704 0.000479503 -0.002450919 0.002688286 0.000642520 -0.001616804 -0.001670043 0.005285342 -0.000230274 0.001334402 0.004789440 0.001445019 -0.001527931 0.000033662 0.001344728 -0.006705799 0.000065125 -0.004479709 0.002095283 -0.004319277 0.001589093 -0.003511115 0.003669063 -0.000603970 -0.001429034 -0.004382086 0.001241277 -0.000602071 -0.001746093 0.001194678 0.000084296 0.005118919 -0.015705524 -0.002135800 0.000978323 0.004475107 -0.000819312 -0.003580449 -0.003436524 0.000380127 0.003414035 0.003632277 0.001897263 -0.001201817 -0.004497681 0.008072370 -0.009605025 0.012103280 -0.005761236 -0.004608919 0.001802540 0.000152890 -0.000545245 0.000606135 -0.000216367 -0.000679771 0.000022046 -0.000395246 -0.000048382 0.000489252 -0.000137360 0.000613662 -0.001397244 0.001116051 0.000382094 -0.000344582 -0.000023248 -0.000979913 0.000892946 0.001336468 -0.000180712 0.000573459 0.000918440 0.000974194 -0.000398770 0.000531902 0.000063148 0.001658666 -0.001131161 -0.000669709 -0.000801758 -0.001303269 0.000211951 0.000370943 0.001387479 -0.001763172 0.000569473 -0.001588778 -0.000626231 0.001141969 0.000663088 0.001324647 0.000098908 0.000100698 -0.000966283 -0.002078169 0.000211215 -0.000003381 -0.002099259 -0.001876164 0.000284354 0.000917596 0.002048462 -0.000253396 0.000353000 -0.000254618 0.000343311 0.000022844 -0.000897784 -0.000228257 0.000692131 -0.000699506 -0.001049664 -0.000291769 0.000785915 0.001001006 0.000272867 0.000956464 0.000381652 -0.000845892 0.000242453 -0.000310142 0.000492315 0.017106027 0.004065254 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1400.40365191796 -1400.40365382028 -0.000001902323 -1400.40365383589 -0.000000015613 -1400.40365383742 -0.000000001524 -1400.40365383834 -0.000000000925 -1400.40365383837 -0.000000000026 -1400.40365383848 -0.000000000113 -1400.40365383848 0.000000000001 -1400.40365384 8 1.395094208582e+03 -7.474831894685e+03 2.581203052827e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245781245 LenY= 4245316803 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT209290.900S Sun Sep 5 06:17:07 2021 1.33237603e+00 -5.08781134e-01 -1.24336932e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1400.4036538 4.007E-9 1.894E-6 -7.0698963,-6.1975619,13.2674582,-2.5393669,7.9045486,4.3908668 C01 [X(C18H24Cl1N3O1)] -1.5220615 -0.1509007 -1.1138264 -0.000000406 0.000000643 0.000006385 -0.000002463 -0.000002996 -0.000001320 -0.000000381 0.000000872 -0.000000976 0.000000903 -0.000001217 -0.000002592 -0.000000434 0.000001153 0.000001606 0.000000754 0.000001605 -0.000002677 0.000001062 -0.000000095 -0.000000324 -0.000000972 -0.000001751 0.000000217 -0.000000550 0.000000028 -0.000002593 -0.000000040 0.000000875 0.000001906 -0.000000812 -0.000000312 -0.000002980 0.000000530 -0.000000868 -0.000002260 0.000000611 0.000000701 0.000000997 -0.000000334 -0.000000110 -0.000004113 -0.000000402 -0.000001428 -0.000004105 -0.000000847 0.000000730 0.000002980 0.000000955 -0.000000777 0.000003302 -0.000001386 -0.000000477 0.000002897 0.000001066 0.000001334 0.000003386 -0.000000791 0.000000383 0.000004258 0.000000610 0.000001000 0.000003854 0.000001069 -0.000000228 0.000000725 0.000000112 0.000001012 0.000005344 0.000001704 -0.000000229 -0.000002253 0.000001226 0.000000467 0.000000435 -0.000000732 -0.000000986 -0.000000665 -0.000000197 0.000000216 -0.000000214 -0.000000354 -0.000000474 0.000000403 -0.000001425 -0.000000174 0.000000023 -0.000001149 -0.000000783 -0.000002866 0.000001528 0.000000531 -0.000001398 0.000001412 0.000000172 -0.000001357 0.000001253 0.000001727 0.000000734 -0.000001675 -0.000000350 0.000001322 -0.000001513 0.000001419 -0.000001064 -0.000000269 -0.000001020 -0.000004774 -0.000000221 -0.000000797 -0.000003137 0.000001013 -0.000000470 -0.000003862 0.000001041 -0.000000242 -0.000003796 -0.000000321 -0.000000915 -0.000004803 -0.000000279 -0.000000796 -0.000003178 0.000002270 0.000000917 0.000000271 -0.000002204 -0.000000099 0.000002933 0.000001510 0.000000411 0.000002789 -0.000001979 0.000000285 0.000004833 0.000002008 0.000001404 0.000004981 -0.000000502 -0.000000291 0.000000727 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-BELVIS12 PAULAPLA Optimization ipconazole_RSR CONF109 octanol EM64L-G16RevC.01 135 C1[X(C18H24ClN3O)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.66509999999977 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization ipconazole_RSR CONF109 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RSR/octanol/CONF109/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 1.4358 0.9711 1.36 1.4624 1.3421 1.3242 1.3285 1.358 1.5659 1.5592 1.5426 1.5608 1.5476 1.0965 1.5323 1.5409 1.0982 1.5348 1.092 1.0933 1.0917 1.0951 1.5383 1.5343 1.0962 1.0898 1.0875 1.5114 1.0904 1.0927 1.0946 1.0926 1.0966 1.0962 1.095 1.0906 1.3983 1.4 1.0789 1.3947 1.0847 1.3931 1.0854 1.3898 1.0831 1.3912 1.0831 1.0793 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 21 108.5015 121.1154 109.3695 129.5038 103.024 103.0811 108.378 110.4923 111.0042 103.6275 109.7561 113.2392 105.3116 117.1712 106.2201 112.3355 108.3793 107.0173 102.7201 116.4425 106.8759 113.2154 108.6152 108.5389 106.6678 111.3913 110.2523 110.9293 110.837 106.8148 104.8853 112.483 108.7428 113.0591 110.2937 107.3345 109.7693 114.7589 107.1764 108.767 108.3238 107.8503 114.0287 106.6048 107.4068 109.5281 110.4359 108.6429 112.0727 110.5915 108.8655 108.229 109.6525 107.3141 110.5514 112.7439 110.528 107.5019 107.5986 107.7159 111.1987 109.9871 112.1183 107.2732 108.6164 107.4572 121.4886 120.3269 118.1656 110.2448 122.8255 126.9295 121.3916 119.6321 118.9762 121.4534 119.6242 118.9222 118.8209 120.634 120.5451 118.7583 120.7342 120.507 114.2798 121.9391 123.7809 119.3309 119.2596 121.4092 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 20 161.9118 -85.183 41.3083 -178.6673 0.2205 57.814 178.802 -64.8974 -120.8261 0.162 116.4625 -0.0698 -179.9141 178.6961 -1.1482 -0.306 179.8055 -0.1098 179.7265 0.2677 -179.8462 92.8871 -32.8046 -152.2714 -24.5082 -150.1998 90.3333 -145.7374 88.5709 -30.8959 -76.5439 47.7601 169.2232 39.3649 163.6689 -74.868 158.2217 -77.4743 43.9889 -61.4178 179.235 59.6236 178.7973 59.4501 -60.1613 63.5407 -55.8066 -175.4179 0.5821 -120.5995 120.9965 129.2163 8.0346 -110.3694 -112.7551 126.0633 7.6593 -176.1026 -53.2666 66.4607 61.7709 -175.393 -55.6657 -57.0606 65.7755 -174.4972 -39.3833 -162.6561 78.5967 -165.792 70.9351 -47.812 73.5753 -49.6975 -168.4447 -178.5029 60.637 -57.0312 -59.7591 179.3808 61.7127 60.9169 -59.9432 -177.6114 24.1517 147.0534 -92.77 145.6272 -91.4712 28.7055 -95.8865 27.0152 147.1918 -177.0104 -56.651 63.9659 56.6804 177.0398 -62.3433 -60.2923 60.0671 -179.316 -57.8939 -176.5766 63.9248 65.4795 -53.2031 -172.7018 -177.2459 64.0714 -55.4273 100.5588 -77.8268 -137.2245 44.3899 -20.4597 161.1547 -178.1811 1.7453 0.2383 -179.8354 178.1418 -2.0295 -0.2967 179.5321 0.0517 -179.93 -179.8751 0.1432 0.0628 179.8106 -179.7671 -0.0193 179.9262 -0.2976 -0.092 179.6841 -179.9823 0.2414 0.2694 -179.507 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00080 0.00154 0.00240 0.00261 0.00366 0.00392 0.00543 0.00602 0.00903 0.01109 0.01575 0.01708 0.01724 0.01737 0.01831 0.02023 0.02162 0.02222 0.02438 0.02553 0.02631 0.02853 0.02874 0.03644 0.03741 0.03838 0.03872 0.03954 0.04028 0.04085 0.04236 0.04297 0.04381 0.04399 0.04479 0.04532 0.04631 0.04702 0.04756 0.04804 0.04959 0.05079 0.05173 0.05600 0.05812 0.06132 0.06427 0.06643 0.07334 0.07369 0.07894 0.08429 0.08466 0.09609 0.10894 0.11174 0.11439 0.11548 0.11663 0.11725 0.11838 0.11950 0.12209 0.12538 0.13226 0.13723 0.13893 0.14485 0.14967 0.15048 0.15769 0.16853 0.17231 0.17860 0.17930 0.18587 0.18780 0.19070 0.19358 0.19849 0.20204 0.20688 0.21697 0.21945 0.23192 0.23798 0.24780 0.24850 0.25839 0.26324 0.26784 0.27093 0.28596 0.28792 0.29333 0.29912 0.30637 0.31478 0.32028 0.32222 0.32381 0.32568 0.32599 0.32692 0.32856 0.32926 0.33129 0.33393 0.33536 0.33725 0.33854 0.34062 0.34191 0.34328 0.34658 0.35144 0.35316 0.35645 0.35915 0.36059 0.36713 0.36963 0.37084 0.37248 0.40687 0.40832 0.41674 0.43035 0.46135 0.46184 0.46205 0.49098 0.50205 0.51143 0.56476 Angle between quadratic step and forces= 75.12 degrees. 1 2 0.00043642 0.00000010 0.00000005 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 3.34652 2.71333 1.83519 2.57007 2.76356 2.53614 2.50242 2.51044 2.56622 2.95908 2.94655 2.91500 2.94941 2.92450 2.07213 2.89572 2.91193 2.07524 2.90036 2.06349 2.06595 2.06295 2.06938 2.90698 2.89948 2.07145 2.05947 2.05515 2.85618 2.06049 2.06481 2.06849 2.06464 2.07227 2.07154 2.06917 2.06095 2.64234 2.64570 2.03882 2.63554 2.04988 2.63255 2.05114 2.62628 2.04672 2.62897 2.04683 2.03961 1.89371 2.11386 1.90886 2.26027 1.79811 1.79910 1.89155 1.92845 1.93739 1.80864 1.91561 1.97640 1.83804 2.04502 1.85389 1.96062 1.89158 1.86780 1.79280 2.03230 1.86534 1.97598 1.89569 1.89436 1.86170 1.94415 1.92427 1.93608 1.93447 1.86427 1.83059 1.96320 1.89792 1.97325 1.92499 1.87334 1.91584 2.00292 1.87058 1.89834 1.89061 1.88234 1.99018 1.86060 1.87460 1.91163 1.92747 1.89618 1.95604 1.93019 1.90006 1.88895 1.91380 1.87298 1.92949 1.96775 1.92908 1.87626 1.87795 1.88000 1.94078 1.91964 1.95683 1.87227 1.89571 1.87548 2.12038 2.10010 2.06238 1.92413 2.14371 2.21534 2.11868 2.08797 2.07653 2.11976 2.08784 2.07558 2.07382 2.10546 2.10391 2.07272 2.10721 2.10324 1.99456 2.12824 2.16038 2.08272 2.08147 2.11899 2.82589 -1.48672 0.72097 -3.11833 0.00385 1.00904 3.12068 -1.13267 -2.10881 0.00283 2.03265 -0.00122 -3.14009 3.11883 -0.02004 -0.00534 3.13820 -0.00192 3.13682 0.00467 -3.13891 1.62119 -0.57255 -2.65764 -0.42775 -2.62148 1.57661 -2.54360 1.54585 -0.53924 -1.33594 0.83357 2.95350 0.68705 2.85656 -1.30669 2.76149 -1.35218 0.76775 -1.07194 3.12824 1.04063 3.12060 1.03760 -1.05001 1.10899 -0.97401 -3.06162 0.01016 -2.10486 2.11179 2.25525 0.14023 -1.92631 -1.96795 2.20022 0.13368 -3.07357 -0.92968 1.15996 1.07811 -3.06119 -0.97155 -0.99589 1.14800 -3.04555 -0.68737 -2.83889 1.37177 -2.89362 1.23805 -0.83448 1.28413 -0.86739 -2.93991 -3.11546 1.05832 -0.99538 -1.04299 3.13079 1.07709 1.06320 -1.04621 -3.09990 0.42153 2.56657 -1.61914 2.54167 -1.59647 0.50101 -1.67353 0.47150 2.56898 -3.08941 -0.98875 1.11642 0.98926 3.08993 -1.08810 -1.05230 1.04837 -3.12965 -1.01044 -3.08184 1.11570 1.14283 -0.92857 -3.01422 -3.09352 1.11826 -0.96739 1.75508 -1.35833 -2.39502 0.77475 -0.35709 2.81268 -3.10985 0.03046 0.00416 -3.13872 3.10916 -0.03542 -0.00518 3.13343 0.00090 -3.14037 -3.13941 0.00250 0.00110 3.13829 -3.13753 -0.00034 3.14030 -0.00519 -0.00161 3.13608 -3.14128 0.00421 0.00470 -3.13299 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 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 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00002 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 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 0.00001 -0.00000 -0.00004 0.00003 -0.00000 -0.00003 0.00005 -0.00000 -0.00001 0.00003 -0.00002 -0.00004 0.00001 0.00003 0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00002 -0.00004 0.00001 -0.00002 0.00004 -0.00000 0.00002 -0.00002 0.00001 -0.00000 0.00001 -0.00000 -0.00002 0.00004 -0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00003 0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -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 0.00012 0.00007 0.00009 -0.00004 0.00001 -0.00016 -0.00016 -0.00016 -0.00023 -0.00023 -0.00022 -0.00001 0.00000 0.00005 0.00006 -0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00029 -0.00025 -0.00029 -0.00028 -0.00024 -0.00029 -0.00029 -0.00025 -0.00029 0.00017 0.00019 0.00017 0.00011 0.00013 0.00012 0.00015 0.00017 0.00016 0.00005 0.00004 0.00003 0.00007 0.00006 0.00005 0.00008 0.00007 0.00006 0.00035 0.00039 0.00041 0.00036 0.00040 0.00042 0.00038 0.00041 0.00044 0.00002 0.00005 0.00004 0.00004 0.00008 0.00007 0.00004 0.00007 0.00006 0.00011 0.00012 0.00013 0.00009 0.00010 0.00011 0.00010 0.00011 0.00012 0.00038 0.00040 0.00038 0.00040 0.00042 0.00040 0.00040 0.00042 0.00040 -0.00029 -0.00031 -0.00031 -0.00034 -0.00036 -0.00037 -0.00034 -0.00036 -0.00036 0.00002 0.00002 0.00002 -0.00002 -0.00002 -0.00003 -0.00001 -0.00001 -0.00002 0.00007 0.00006 0.00008 0.00009 0.00008 0.00010 0.00008 0.00007 0.00009 0.00019 0.00018 0.00017 0.00016 0.00018 0.00017 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00002 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 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 0.00001 -0.00000 -0.00004 0.00003 -0.00000 -0.00003 0.00005 -0.00000 -0.00001 0.00003 -0.00002 -0.00004 0.00001 0.00003 0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00002 -0.00004 0.00001 -0.00002 0.00004 -0.00000 0.00002 -0.00002 0.00001 -0.00000 0.00001 -0.00000 -0.00002 0.00004 -0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00003 0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -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 0.00012 0.00007 0.00009 -0.00004 0.00001 -0.00016 -0.00016 -0.00016 -0.00023 -0.00023 -0.00022 -0.00001 0.00000 0.00005 0.00006 -0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00029 -0.00025 -0.00029 -0.00028 -0.00024 -0.00029 -0.00029 -0.00025 -0.00029 0.00017 0.00019 0.00017 0.00011 0.00013 0.00012 0.00015 0.00017 0.00016 0.00005 0.00004 0.00003 0.00007 0.00006 0.00005 0.00008 0.00007 0.00006 0.00035 0.00039 0.00041 0.00036 0.00040 0.00042 0.00038 0.00041 0.00044 0.00002 0.00005 0.00004 0.00004 0.00008 0.00007 0.00004 0.00007 0.00006 0.00011 0.00012 0.00013 0.00009 0.00010 0.00011 0.00010 0.00011 0.00012 0.00038 0.00040 0.00038 0.00040 0.00042 0.00040 0.00040 0.00042 0.00040 -0.00029 -0.00031 -0.00031 -0.00034 -0.00036 -0.00037 -0.00034 -0.00036 -0.00036 0.00002 0.00002 0.00002 -0.00002 -0.00002 -0.00003 -0.00001 -0.00001 -0.00002 0.00007 0.00006 0.00008 0.00009 0.00008 0.00010 0.00008 0.00007 0.00009 0.00019 0.00018 0.00017 0.00016 0.00018 0.00017 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 3.34652 2.71333 1.83519 2.57007 2.76357 2.53614 2.50242 2.51044 2.56621 2.95904 2.94655 2.91500 2.94941 2.92450 2.07214 2.89573 2.91193 2.07523 2.90039 2.06350 2.06594 2.06295 2.06937 2.90698 2.89948 2.07145 2.05947 2.05514 2.85618 2.06050 2.06481 2.06849 2.06464 2.07227 2.07153 2.06917 2.06095 2.64234 2.64570 2.03882 2.63554 2.04988 2.63255 2.05114 2.62628 2.04672 2.62897 2.04683 2.03961 1.89371 2.11387 1.90885 2.26027 1.79811 1.79910 1.89151 1.92848 1.93738 1.80861 1.91565 1.97640 1.83802 2.04505 1.85387 1.96058 1.89158 1.86783 1.79281 2.03231 1.86533 1.97599 1.89569 1.89435 1.86172 1.94411 1.92428 1.93606 1.93451 1.86427 1.83061 1.96317 1.89793 1.97325 1.92499 1.87334 1.91582 2.00296 1.87056 1.89836 1.89060 1.88233 1.99017 1.86061 1.87459 1.91163 1.92747 1.89618 1.95605 1.93016 1.90007 1.88895 1.91379 1.87301 1.92949 1.96774 1.92908 1.87626 1.87795 1.88000 1.94080 1.91963 1.95683 1.87227 1.89572 1.87547 2.12037 2.10010 2.06238 1.92414 2.14370 2.21534 2.11868 2.08797 2.07653 2.11976 2.08784 2.07558 2.07382 2.10546 2.10391 2.07272 2.10721 2.10324 1.99456 2.12824 2.16039 2.08272 2.08147 2.11899 2.82601 -1.48665 0.72105 -3.11838 0.00386 1.00888 3.12053 -1.13283 -2.10904 0.00260 2.03243 -0.00123 -3.14009 3.11888 -0.01998 -0.00535 3.13819 -0.00191 3.13681 0.00468 -3.13891 1.62090 -0.57279 -2.65793 -0.42803 -2.62172 1.57633 -2.54389 1.54561 -0.53953 -1.33578 0.83376 2.95367 0.68716 2.85670 -1.30657 2.76164 -1.35201 0.76791 -1.07190 3.12828 1.04066 3.12067 1.03766 -1.04996 1.10907 -0.97394 -3.06156 0.01051 -2.10447 2.11220 2.25561 0.14063 -1.92589 -1.96757 2.20063 0.13412 -3.07355 -0.92963 1.16000 1.07815 -3.06111 -0.97148 -0.99586 1.14807 -3.04549 -0.68726 -2.83877 1.37190 -2.89352 1.23815 -0.83436 1.28423 -0.86728 -2.93979 -3.11508 1.05872 -0.99500 -1.04259 3.13121 1.07749 1.06360 -1.04579 -3.09950 0.42124 2.56626 -1.61946 2.54133 -1.59683 0.50064 -1.67387 0.47115 2.56862 -3.08939 -0.98873 1.11643 0.98924 3.08990 -1.08812 -1.05231 1.04836 -3.12967 -1.01037 -3.08178 1.11578 1.14292 -0.92849 -3.01412 -3.09344 1.11833 -0.96730 1.75528 -1.35815 -2.39485 0.77490 -0.35691 2.81285 -3.10986 0.03045 0.00416 -3.13872 3.10917 -0.03541 -0.00518 3.13343 0.00091 -3.14037 -3.13941 0.00250 0.00110 3.13829 -3.13753 -0.00034 3.14030 -0.00520 -0.00161 3.13608 -3.14128 0.00421 0.00470 -3.13299 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.002406 0.000436 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.256537e-09 Optimization completed on the basis of negligible forces. -- 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 1.4358 0.9711 1.36 1.4624 1.3421 1.3242 1.3285 1.358 1.5659 1.5592 1.5426 1.5608 1.5476 1.0965 1.5323 1.5409 1.0982 1.5348 1.092 1.0933 1.0917 1.0951 1.5383 1.5343 1.0962 1.0898 1.0875 1.5114 1.0904 1.0927 1.0946 1.0926 1.0966 1.0962 1.095 1.0906 1.3983 1.4 1.0789 1.3947 1.0847 1.3931 1.0854 1.3898 1.0831 1.3912 1.0831 1.0793 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 108.5015 121.1154 109.3695 129.5038 103.024 103.0811 108.378 110.4923 111.0042 103.6275 109.7561 113.2392 105.3116 117.1712 106.2201 112.3355 108.3793 107.0173 102.7201 116.4425 106.8759 113.2154 108.6152 108.5389 106.6678 111.3913 110.2523 110.9293 110.837 106.8148 104.8853 112.483 108.7428 113.0591 110.2937 107.3345 109.7693 114.7589 107.1764 108.767 108.3238 107.8503 114.0287 106.6048 107.4068 109.5281 110.4359 108.6429 112.0727 110.5915 108.8655 108.229 109.6525 107.3141 110.5514 112.7439 110.528 107.5019 107.5986 107.7159 111.1987 109.9871 112.1183 107.2732 108.6164 107.4572 121.4886 120.3269 118.1656 110.2448 122.8255 126.9295 121.3916 119.6321 118.9762 121.4534 119.6242 118.9222 118.8209 120.634 120.5451 118.7583 120.7342 120.507 114.2798 121.9391 123.7809 119.3309 119.2596 121.4092 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 161.9118 -85.183 41.3083 -178.6673 0.2205 57.814 178.802 -64.8974 -120.8261 0.162 116.4625 -0.0698 -179.9141 178.6961 -1.1482 -0.306 179.8055 -0.1098 179.7265 0.2677 -179.8462 92.8871 -32.8046 -152.2714 -24.5082 -150.1998 90.3333 -145.7374 88.5709 -30.8959 -76.5439 47.7601 169.2232 39.3649 163.6689 -74.868 158.2217 -77.4743 43.9889 -61.4178 179.235 59.6236 178.7973 59.4501 -60.1613 63.5407 -55.8066 -175.4179 0.5821 -120.5995 120.9965 129.2163 8.0346 -110.3694 -112.7551 126.0633 7.6593 -176.1026 -53.2666 66.4607 61.7709 -175.393 -55.6657 -57.0606 65.7755 -174.4972 -39.3833 -162.6561 78.5967 -165.792 70.9351 -47.812 73.5753 -49.6975 -168.4447 -178.5029 60.637 -57.0312 -59.7591 179.3808 61.7127 60.9169 -59.9432 -177.6114 24.1517 147.0534 -92.77 145.6272 -91.4712 28.7055 -95.8865 27.0152 147.1918 -177.0104 -56.651 63.9659 56.6804 177.0398 -62.3433 -60.2923 60.0671 -179.316 -57.8939 -176.5766 63.9248 65.4795 -53.2031 -172.7018 -177.2459 64.0714 -55.4273 100.5588 -77.8268 -137.2245 44.3899 -20.4597 161.1547 -178.1811 1.7453 0.2383 -179.8354 178.1418 -2.0295 -0.2967 179.5321 0.0517 -179.93 -179.8751 0.1432 0.0628 179.8106 -179.7671 -0.0193 179.9262 -0.2976 -0.092 179.6841 -179.9823 0.2414 0.2694 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2098.1950261431 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 -0.0579620514 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 8.836121 0.000000 8.861332 2.984032 0.000000 9.229005 2.861724 1.360024 0.000000 8.854534 4.835211 2.190855 2.253123 0.000000 8.327708 1.435832 2.520961 3.065255 4.556453 0.000000 8.949972 2.435430 3.873816 4.521835 5.991247 1.565876 0.000000 6.777202 2.461788 3.116399 3.713963 4.671822 1.559246 2.456366 0.000000 7.998712 3.199660 4.919453 5.521362 6.851058 2.485697 1.560760 2.431468 0.000000 6.689293 2.977288 4.554613 5.018140 6.176239 2.414856 2.483093 1.532347 1.534807 0.000000 10.336112 2.832965 4.731009 5.126907 6.908193 2.657100 1.547577 3.844746 2.582017 3.684537 0.000000 9.038141 2.455369 1.462412 2.458436 3.619787 1.542551 2.542509 2.590129 3.772693 3.801922 3.421962 0.000000 6.074899 2.961351 3.177440 3.400644 4.068640 2.635438 3.883837 1.540928 3.834016 2.565948 5.118288 3.348144 0.000000 11.038759 4.329532 6.070590 6.601528 8.257606 3.975568 2.524248 4.927141 3.046936 4.482607 1.538310 4.665954 6.337013 0.000000 11.381068 3.166694 4.476884 4.772756 6.600477 3.162352 2.595782 4.645358 3.972668 4.889370 1.534340 3.297412 5.749923 2.497860 0.000000 4.563974 4.376338 4.498849 4.787271 4.995718 3.959631 4.956001 2.531652 4.503444 3.052571 6.290739 4.684989 1.511426 7.341379 7.095855 0.000000 8.636962 4.242330 1.342069 2.204888 1.328467 3.636080 4.935518 3.821132 5.845709 5.347550 5.941083 2.537086 3.621920 7.191221 5.704732 4.638679 0.000000 4.028898 5.006033 5.695518 5.790212 6.192094 4.852654 5.697239 3.470160 4.968274 3.439665 6.900275 5.819737 2.539156 7.887884 7.848290 1.398267 5.946004 0.000000 4.027307 5.401310 4.873097 5.409097 5.072429 4.699969 5.617255 3.255341 5.200371 3.918043 7.079627 5.119768 2.526157 8.024909 7.838391 1.400044 4.662328 2.400701 0.000000 2.734726 6.376433 6.921255 7.083875 7.234952 6.129529 6.859478 4.662660 5.970234 4.500660 8.110069 7.055242 3.826002 8.977507 9.132828 2.435531 7.018073 1.394666 2.785924 0.000000 2.734924 6.693165 6.253795 6.771795 6.292564 6.006799 6.791006 4.502241 6.165258 4.878528 8.263203 6.482575 3.816576 9.097733 9.122674 2.436443 5.957067 2.787334 1.393088 2.425297 0.000000 9.190980 4.093249 2.101180 1.324223 1.357984 4.215228 5.716748 4.551227 6.618280 5.942077 6.426948 3.505705 3.889959 7.883381 6.062085 5.036219 2.103701 6.062193 5.469878 7.242534 6.748740 0.000000 1.770900 7.089996 7.138808 7.488008 7.260630 6.601636 7.321916 5.064764 6.487144 5.104612 8.706075 7.318800 4.304076 9.515617 9.688403 2.793074 7.003947 2.396938 2.396029 1.389767 1.391191 7.522567 0.000000 9.203406 3.303033 3.940813 4.849789 6.022998 2.147920 1.096526 2.904984 2.172000 3.152040 2.142576 2.514377 4.381548 2.692713 2.854345 5.370804 4.828325 6.265770 5.781184 7.346863 6.932340 5.964012 7.621639 0.000000 6.628076 3.370160 3.243602 4.159711 4.677123 2.152067 2.763001 1.098167 2.756042 2.151366 4.288921 2.674631 2.157890 5.181090 5.039075 2.769511 3.658266 3.894504 2.994834 4.888155 4.197875 4.863354 4.991878 2.791152 0.000000 8.548187 3.572857 5.755960 6.197901 7.723069 3.241443 2.207160 3.331989 1.091953 2.178380 2.586233 4.606092 4.587033 2.797880 4.105577 5.226480 6.778629 5.458451 6.054672 6.431283 6.948133 7.353595 7.097689 2.945202 3.805462 0.000000 7.936394 4.183109 5.466930 6.253743 7.342196 3.234753 2.193733 2.986215 1.093252 2.178199 3.241993 4.272893 4.428776 3.297642 4.587555 4.877274 6.238492 5.389056 5.318785 6.216432 6.153544 7.286314 6.545044 2.289149 2.916804 1.754490 0.000000 5.822549 4.031373 5.309505 5.841745 6.727875 3.393846 3.401974 2.195271 2.204514 1.091665 4.646835 4.646943 2.937546 5.247511 5.906426 2.859109 5.914046 3.058435 3.533794 3.849256 4.239535 6.632099 4.356264 3.882385 2.456454 2.763288 2.398489 0.000000 6.890164 2.781024 4.888736 5.060642 6.443767 2.779746 3.003208 2.150727 2.172708 1.095068 3.869195 4.276968 2.704927 4.779846 5.049461 3.239943 5.785465 3.293234 4.379470 4.440507 5.303449 5.998226 5.308725 3.891965 3.044224 2.359886 3.028044 1.761611 0.000000 10.268673 2.609410 5.097332 5.242478 7.197328 2.925972 2.144414 3.991490 2.747514 3.617856 1.096163 3.966014 5.081560 2.151333 2.141699 6.237187 6.370420 6.655930 7.201641 7.887653 8.356435 6.548894 8.641984 3.031164 4.664540 2.435721 3.620670 4.609307 3.487074 0.000000 8.881625 3.386555 2.058461 3.318403 3.907211 2.165885 2.760941 2.795453 3.857594 3.989827 3.840197 1.089822 3.706369 4.820580 3.832853 4.816864 2.627595 6.046328 4.975499 7.158714 6.269538 4.145123 7.234359 2.315198 2.433552 4.814156 4.077506 4.662799 4.694728 4.561328 0.000000 10.106225 2.718894 2.067111 2.758678 4.148961 2.175703 2.779573 3.527190 4.245160 4.547913 3.163657 1.087536 4.321958 4.388712 2.577790 5.714817 3.175580 6.788730 6.203609 8.060377 7.567621 3.885039 8.380605 2.714854 3.679168 4.928235 4.775291 5.476531 4.930474 3.781290 1.768673 0.000000 6.507304 3.277832 2.493319 2.737946 3.008724 2.907114 4.335952 2.178349 4.595186 3.506109 5.547099 3.093275 1.090366 6.836468 5.920561 2.122346 2.679032 3.313354 2.700921 4.491144 4.055164 2.977520 4.766065 4.677466 2.496090 5.425199 5.140966 3.911671 3.720803 5.623440 3.436023 4.074085 0.000000 6.537819 2.621250 3.536021 3.354473 4.430612 2.854436 4.116335 2.158052 4.075561 2.813107 5.101265 3.747343 1.092651 6.409817 5.705911 2.142222 4.184425 2.643802 3.399917 4.029445 4.565857 3.916243 4.794929 4.823923 3.055673 4.616238 4.862747 3.330731 2.511336 4.845536 4.348788 4.561449 1.758387 0.000000 8.898928 0.971141 2.516470 2.037273 4.116052 1.972231 3.265807 2.828253 4.074210 3.643522 3.688741 2.491039 2.880344 5.212716 3.733575 4.361072 3.736704 5.057065 5.364223 6.446421 6.691457 3.227482 7.134184 3.995390 3.689235 4.515141 5.012330 4.622655 3.422593 3.500952 3.517399 2.771124 2.925721 2.454984 0.000000 12.016491 4.930252 6.813063 7.213853 9.000377 4.815123 3.483640 5.873019 4.023371 5.404691 2.178704 5.456333 7.213658 1.094598 2.713519 8.272650 7.991959 8.758683 9.028349 9.875413 10.116131 8.523014 10.487352 3.713860 6.207457 3.597464 4.337481 6.199193 5.556301 2.493259 5.709171 5.022462 7.702817 7.175031 5.778558 0.000000 10.553663 4.683016 6.595600 7.147134 8.747240 4.286158 2.773782 4.926947 2.686454 4.172147 2.204461 5.207588 6.351435 1.092561 3.474665 7.172779 7.672946 7.581719 7.856154 8.567205 8.811871 8.404178 9.120735 3.023954 5.172716 2.203523 2.790522 4.776871 4.471385 2.523143 5.297429 5.125495 6.990882 6.437990 5.628322 1.763844 0.000000 11.286939 4.876170 6.102719 6.812504 8.263933 4.256144 2.801270 5.195411 3.472063 4.934495 2.179910 4.649591 6.672176 1.096600 2.760348 7.654784 7.107216 8.339618 8.169180 9.391967 9.237733 8.044205 9.785841 2.515304 5.230255 3.488101 3.449707 5.627066 5.424850 3.068553 4.587002 4.335053 7.066535 6.899784 5.693367 1.768194 1.767874 0.000000 11.601924 3.813728 4.412680 4.947591 6.499276 3.448448 2.853639 4.888429 4.323251 5.298227 2.184555 3.176329 6.061351 2.795378 1.096209 7.376768 5.495313 8.269464 7.943687 9.514833 9.228579 6.156372 9.927240 2.679806 5.053276 4.635771 4.728206 6.245928 5.652100 3.066209 3.455808 2.356708 6.111966 6.193548 4.293915 3.121518 3.813572 2.608445 0.000000 12.338035 3.995272 5.480183 5.645752 7.553213 4.191168 3.529545 5.652365 4.748520 5.749553 2.168326 4.369166 6.731620 2.676140 1.094959 8.075743 6.719195 8.744190 8.875905 10.032711 10.147295 6.929492 10.654811 3.811345 6.092203 4.670597 5.355064 6.762601 5.803949 2.499381 4.911099 3.582244 6.935646 6.591668 4.546755 2.428151 3.692007 3.026199 1.764488 0.000000 11.195212 2.596779 3.823701 3.886338 5.847499 2.906134 2.910619 4.454637 4.317327 4.917012 2.191742 2.911744 5.315177 3.466215 1.090608 6.754409 5.105533 7.523957 7.557968 8.864550 8.892267 5.172212 9.458358 3.314676 4.965200 4.531128 5.071198 5.984491 4.958973 2.473046 3.695706 2.139776 5.374863 5.168039 2.942090 3.697929 4.345354 3.794263 1.776064 1.762058 0.000000 8.531072 4.897548 2.129551 3.232562 2.156655 4.014268 5.103923 4.045123 5.948554 5.540029 6.227527 2.865866 4.044160 7.320457 6.064291 4.852798 1.078897 6.231606 4.595182 7.181679 5.802447 3.161001 6.980878 4.784516 3.582586 6.959483 6.153797 5.983236 6.150965 6.789540 2.515882 3.544653 3.184408 4.802177 4.549609 8.188033 7.761854 7.095796 5.698739 7.108517 5.628628 0.000000 4.876539 4.655404 5.844852 5.748483 6.493909 4.792346 5.607347 3.620405 4.875096 3.379739 6.624718 5.917522 2.746147 7.651170 7.584463 2.152138 6.294687 1.084748 3.387668 2.141862 3.872045 6.135388 3.376814 6.336196 4.299216 5.183236 5.465825 3.198489 2.891648 6.218502 6.309571 6.787921 3.621957 2.418107 4.732748 8.430487 7.343922 8.230282 8.137030 8.396489 7.225805 6.720397 0.000000 4.875291 5.387470 4.314617 5.039270 4.427132 4.513064 5.463311 3.245780 5.292968 4.211179 6.956466 4.618825 2.724064 7.904233 7.567184 2.154202 3.907496 3.387944 1.085416 3.871292 2.140414 5.040046 3.376632 5.453531 2.723997 6.258523 5.345102 3.982034 4.824194 7.225388 4.327263 5.700054 2.554408 3.742531 5.301879 8.926729 7.845467 7.921614 7.535886 8.640995 7.289291 3.672715 4.290346 0.000000 2.873419 7.024862 7.842456 7.907168 8.178241 6.914679 7.570459 5.503387 6.574205 5.136612 8.723711 7.947128 4.696005 9.547092 9.807897 3.416554 8.009382 2.158132 3.868995 1.083076 3.405617 8.087807 2.152780 8.136398 5.823130 6.886903 6.848592 4.465486 4.914298 8.395528 8.109520 8.915817 5.419898 4.718175 7.123516 10.392858 9.065968 10.040500 10.268433 10.649552 9.547871 8.222964 2.472112 4.954349 0.000000 2.872501 7.530187 6.777310 7.407282 6.655174 6.722702 7.462333 5.262958 6.888046 5.717262 8.976810 7.031244 4.683187 9.749040 9.793000 3.418235 6.305588 3.870454 2.157810 3.405185 1.083135 7.291720 2.153712 7.466255 4.776211 7.727759 6.749714 5.055248 6.250669 9.165930 6.680351 8.115969 4.772482 5.517073 7.514220 10.797660 9.474884 9.786101 9.796466 10.842127 9.595020 5.990847 4.955153 2.471636 4.297883 0.000000 9.607753 4.696347 3.141548 2.104920 2.153822 5.060908 6.575138 5.373602 7.431039 6.676813 7.180137 4.490350 4.535934 8.678220 6.776104 5.597346 3.146891 6.466917 6.112299 7.621163 7.319085 1.079315 7.981051 6.916362 5.790238 8.089261 8.168162 7.362974 6.590080 7.181724 5.197885 4.787017 3.685977 4.363476 3.752542 9.251798 9.200132 8.915688 6.963623 7.560342 5.807862 4.175678 6.446910 5.791977 8.386423 7.894882 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3493567 0.1286473 0.1016540 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= 1.30D-06 NBF= 658 NBsUse= 655 1.00D-06 EigRej= 9.48D-07 NBFU= 655 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= 671 669 670 671 671 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1400.40365383840 -1400.40365383832 0.000000000080 -1400.40365384 2 1.395094207825e+03 -7.474831894545e+03 2.581203053444e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245781245 LenY= 4245316803 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 14560 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 800000000 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= 5.04D-14 1.00D-09 XBig12= 2.34D+02 7.06D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 5.04D-14 1.00D-09 XBig12= 3.34D+01 1.02D+00. 141 vectors produced by pass 2 Test12= 5.04D-14 1.00D-09 XBig12= 2.60D-01 4.44D-02. 141 vectors produced by pass 3 Test12= 5.04D-14 1.00D-09 XBig12= 9.62D-04 3.13D-03. 141 vectors produced by pass 4 Test12= 5.04D-14 1.00D-09 XBig12= 2.75D-06 1.89D-04. 121 vectors produced by pass 5 Test12= 5.04D-14 1.00D-09 XBig12= 5.13D-09 8.39D-06. 30 vectors produced by pass 6 Test12= 5.04D-14 1.00D-09 XBig12= 7.76D-12 2.62D-07. 3 vectors produced by pass 7 Test12= 5.04D-14 1.00D-09 XBig12= 8.25D-15 6.75D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 859 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 325.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 365.977 1.744 308.200 13.232 -12.637 302.129 377.699 4.315 327.379 19.617 -19.868 359.776 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT145021.400S Sun Sep 5 07:58:01 2021 1.33237587e+00 -5.08781224e-01 -1.24336934e+00 3.65977442e+02 1.74396317e+00 3.08200025e+02 1.32316249e+01 -1.26367513e+01 3.02128534e+02 -6.6860 -0.0017 -0.0014 0.0007 3.4687 9.7862 18.7578 32.3623 36.0442 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 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AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 5-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C18H24ClN3O)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.66509999999977 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RSR/octanol/CONF10 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction ipconazole_RSR CONF109 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 2098.1950261431 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 -0.0579620514 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 8.836121 0.000000 8.861332 2.984032 0.000000 9.229005 2.861724 1.360024 0.000000 8.854534 4.835211 2.190855 2.253123 0.000000 8.327708 1.435832 2.520961 3.065255 4.556453 0.000000 8.949972 2.435430 3.873816 4.521835 5.991247 1.565876 0.000000 6.777202 2.461788 3.116399 3.713963 4.671822 1.559246 2.456366 0.000000 7.998712 3.199660 4.919453 5.521362 6.851058 2.485697 1.560760 2.431468 0.000000 6.689293 2.977288 4.554613 5.018140 6.176239 2.414856 2.483093 1.532347 1.534807 0.000000 10.336112 2.832965 4.731009 5.126907 6.908193 2.657100 1.547577 3.844746 2.582017 3.684537 0.000000 9.038141 2.455369 1.462412 2.458436 3.619787 1.542551 2.542509 2.590129 3.772693 3.801922 3.421962 0.000000 6.074899 2.961351 3.177440 3.400644 4.068640 2.635438 3.883837 1.540928 3.834016 2.565948 5.118288 3.348144 0.000000 11.038759 4.329532 6.070590 6.601528 8.257606 3.975568 2.524248 4.927141 3.046936 4.482607 1.538310 4.665954 6.337013 0.000000 11.381068 3.166694 4.476884 4.772756 6.600477 3.162352 2.595782 4.645358 3.972668 4.889370 1.534340 3.297412 5.749923 2.497860 0.000000 4.563974 4.376338 4.498849 4.787271 4.995718 3.959631 4.956001 2.531652 4.503444 3.052571 6.290739 4.684989 1.511426 7.341379 7.095855 0.000000 8.636962 4.242330 1.342069 2.204888 1.328467 3.636080 4.935518 3.821132 5.845709 5.347550 5.941083 2.537086 3.621920 7.191221 5.704732 4.638679 0.000000 4.028898 5.006033 5.695518 5.790212 6.192094 4.852654 5.697239 3.470160 4.968274 3.439665 6.900275 5.819737 2.539156 7.887884 7.848290 1.398267 5.946004 0.000000 4.027307 5.401310 4.873097 5.409097 5.072429 4.699969 5.617255 3.255341 5.200371 3.918043 7.079627 5.119768 2.526157 8.024909 7.838391 1.400044 4.662328 2.400701 0.000000 2.734726 6.376433 6.921255 7.083875 7.234952 6.129529 6.859478 4.662660 5.970234 4.500660 8.110069 7.055242 3.826002 8.977507 9.132828 2.435531 7.018073 1.394666 2.785924 0.000000 2.734924 6.693165 6.253795 6.771795 6.292564 6.006799 6.791006 4.502241 6.165258 4.878528 8.263203 6.482575 3.816576 9.097733 9.122674 2.436443 5.957067 2.787334 1.393088 2.425297 0.000000 9.190980 4.093249 2.101180 1.324223 1.357984 4.215228 5.716748 4.551227 6.618280 5.942077 6.426948 3.505705 3.889959 7.883381 6.062085 5.036219 2.103701 6.062193 5.469878 7.242534 6.748740 0.000000 1.770900 7.089996 7.138808 7.488008 7.260630 6.601636 7.321916 5.064764 6.487144 5.104612 8.706075 7.318800 4.304076 9.515617 9.688403 2.793074 7.003947 2.396938 2.396029 1.389767 1.391191 7.522567 0.000000 9.203406 3.303033 3.940813 4.849789 6.022998 2.147920 1.096526 2.904984 2.172000 3.152040 2.142576 2.514377 4.381548 2.692713 2.854345 5.370804 4.828325 6.265770 5.781184 7.346863 6.932340 5.964012 7.621639 0.000000 6.628076 3.370160 3.243602 4.159711 4.677123 2.152067 2.763001 1.098167 2.756042 2.151366 4.288921 2.674631 2.157890 5.181090 5.039075 2.769511 3.658266 3.894504 2.994834 4.888155 4.197875 4.863354 4.991878 2.791152 0.000000 8.548187 3.572857 5.755960 6.197901 7.723069 3.241443 2.207160 3.331989 1.091953 2.178380 2.586233 4.606092 4.587033 2.797880 4.105577 5.226480 6.778629 5.458451 6.054672 6.431283 6.948133 7.353595 7.097689 2.945202 3.805462 0.000000 7.936394 4.183109 5.466930 6.253743 7.342196 3.234753 2.193733 2.986215 1.093252 2.178199 3.241993 4.272893 4.428776 3.297642 4.587555 4.877274 6.238492 5.389056 5.318785 6.216432 6.153544 7.286314 6.545044 2.289149 2.916804 1.754490 0.000000 5.822549 4.031373 5.309505 5.841745 6.727875 3.393846 3.401974 2.195271 2.204514 1.091665 4.646835 4.646943 2.937546 5.247511 5.906426 2.859109 5.914046 3.058435 3.533794 3.849256 4.239535 6.632099 4.356264 3.882385 2.456454 2.763288 2.398489 0.000000 6.890164 2.781024 4.888736 5.060642 6.443767 2.779746 3.003208 2.150727 2.172708 1.095068 3.869195 4.276968 2.704927 4.779846 5.049461 3.239943 5.785465 3.293234 4.379470 4.440507 5.303449 5.998226 5.308725 3.891965 3.044224 2.359886 3.028044 1.761611 0.000000 10.268673 2.609410 5.097332 5.242478 7.197328 2.925972 2.144414 3.991490 2.747514 3.617856 1.096163 3.966014 5.081560 2.151333 2.141699 6.237187 6.370420 6.655930 7.201641 7.887653 8.356435 6.548894 8.641984 3.031164 4.664540 2.435721 3.620670 4.609307 3.487074 0.000000 8.881625 3.386555 2.058461 3.318403 3.907211 2.165885 2.760941 2.795453 3.857594 3.989827 3.840197 1.089822 3.706369 4.820580 3.832853 4.816864 2.627595 6.046328 4.975499 7.158714 6.269538 4.145123 7.234359 2.315198 2.433552 4.814156 4.077506 4.662799 4.694728 4.561328 0.000000 10.106225 2.718894 2.067111 2.758678 4.148961 2.175703 2.779573 3.527190 4.245160 4.547913 3.163657 1.087536 4.321958 4.388712 2.577790 5.714817 3.175580 6.788730 6.203609 8.060377 7.567621 3.885039 8.380605 2.714854 3.679168 4.928235 4.775291 5.476531 4.930474 3.781290 1.768673 0.000000 6.507304 3.277832 2.493319 2.737946 3.008724 2.907114 4.335952 2.178349 4.595186 3.506109 5.547099 3.093275 1.090366 6.836468 5.920561 2.122346 2.679032 3.313354 2.700921 4.491144 4.055164 2.977520 4.766065 4.677466 2.496090 5.425199 5.140966 3.911671 3.720803 5.623440 3.436023 4.074085 0.000000 6.537819 2.621250 3.536021 3.354473 4.430612 2.854436 4.116335 2.158052 4.075561 2.813107 5.101265 3.747343 1.092651 6.409817 5.705911 2.142222 4.184425 2.643802 3.399917 4.029445 4.565857 3.916243 4.794929 4.823923 3.055673 4.616238 4.862747 3.330731 2.511336 4.845536 4.348788 4.561449 1.758387 0.000000 8.898928 0.971141 2.516470 2.037273 4.116052 1.972231 3.265807 2.828253 4.074210 3.643522 3.688741 2.491039 2.880344 5.212716 3.733575 4.361072 3.736704 5.057065 5.364223 6.446421 6.691457 3.227482 7.134184 3.995390 3.689235 4.515141 5.012330 4.622655 3.422593 3.500952 3.517399 2.771124 2.925721 2.454984 0.000000 12.016491 4.930252 6.813063 7.213853 9.000377 4.815123 3.483640 5.873019 4.023371 5.404691 2.178704 5.456333 7.213658 1.094598 2.713519 8.272650 7.991959 8.758683 9.028349 9.875413 10.116131 8.523014 10.487352 3.713860 6.207457 3.597464 4.337481 6.199193 5.556301 2.493259 5.709171 5.022462 7.702817 7.175031 5.778558 0.000000 10.553663 4.683016 6.595600 7.147134 8.747240 4.286158 2.773782 4.926947 2.686454 4.172147 2.204461 5.207588 6.351435 1.092561 3.474665 7.172779 7.672946 7.581719 7.856154 8.567205 8.811871 8.404178 9.120735 3.023954 5.172716 2.203523 2.790522 4.776871 4.471385 2.523143 5.297429 5.125495 6.990882 6.437990 5.628322 1.763844 0.000000 11.286939 4.876170 6.102719 6.812504 8.263933 4.256144 2.801270 5.195411 3.472063 4.934495 2.179910 4.649591 6.672176 1.096600 2.760348 7.654784 7.107216 8.339618 8.169180 9.391967 9.237733 8.044205 9.785841 2.515304 5.230255 3.488101 3.449707 5.627066 5.424850 3.068553 4.587002 4.335053 7.066535 6.899784 5.693367 1.768194 1.767874 0.000000 11.601924 3.813728 4.412680 4.947591 6.499276 3.448448 2.853639 4.888429 4.323251 5.298227 2.184555 3.176329 6.061351 2.795378 1.096209 7.376768 5.495313 8.269464 7.943687 9.514833 9.228579 6.156372 9.927240 2.679806 5.053276 4.635771 4.728206 6.245928 5.652100 3.066209 3.455808 2.356708 6.111966 6.193548 4.293915 3.121518 3.813572 2.608445 0.000000 12.338035 3.995272 5.480183 5.645752 7.553213 4.191168 3.529545 5.652365 4.748520 5.749553 2.168326 4.369166 6.731620 2.676140 1.094959 8.075743 6.719195 8.744190 8.875905 10.032711 10.147295 6.929492 10.654811 3.811345 6.092203 4.670597 5.355064 6.762601 5.803949 2.499381 4.911099 3.582244 6.935646 6.591668 4.546755 2.428151 3.692007 3.026199 1.764488 0.000000 11.195212 2.596779 3.823701 3.886338 5.847499 2.906134 2.910619 4.454637 4.317327 4.917012 2.191742 2.911744 5.315177 3.466215 1.090608 6.754409 5.105533 7.523957 7.557968 8.864550 8.892267 5.172212 9.458358 3.314676 4.965200 4.531128 5.071198 5.984491 4.958973 2.473046 3.695706 2.139776 5.374863 5.168039 2.942090 3.697929 4.345354 3.794263 1.776064 1.762058 0.000000 8.531072 4.897548 2.129551 3.232562 2.156655 4.014268 5.103923 4.045123 5.948554 5.540029 6.227527 2.865866 4.044160 7.320457 6.064291 4.852798 1.078897 6.231606 4.595182 7.181679 5.802447 3.161001 6.980878 4.784516 3.582586 6.959483 6.153797 5.983236 6.150965 6.789540 2.515882 3.544653 3.184408 4.802177 4.549609 8.188033 7.761854 7.095796 5.698739 7.108517 5.628628 0.000000 4.876539 4.655404 5.844852 5.748483 6.493909 4.792346 5.607347 3.620405 4.875096 3.379739 6.624718 5.917522 2.746147 7.651170 7.584463 2.152138 6.294687 1.084748 3.387668 2.141862 3.872045 6.135388 3.376814 6.336196 4.299216 5.183236 5.465825 3.198489 2.891648 6.218502 6.309571 6.787921 3.621957 2.418107 4.732748 8.430487 7.343922 8.230282 8.137030 8.396489 7.225805 6.720397 0.000000 4.875291 5.387470 4.314617 5.039270 4.427132 4.513064 5.463311 3.245780 5.292968 4.211179 6.956466 4.618825 2.724064 7.904233 7.567184 2.154202 3.907496 3.387944 1.085416 3.871292 2.140414 5.040046 3.376632 5.453531 2.723997 6.258523 5.345102 3.982034 4.824194 7.225388 4.327263 5.700054 2.554408 3.742531 5.301879 8.926729 7.845467 7.921614 7.535886 8.640995 7.289291 3.672715 4.290346 0.000000 2.873419 7.024862 7.842456 7.907168 8.178241 6.914679 7.570459 5.503387 6.574205 5.136612 8.723711 7.947128 4.696005 9.547092 9.807897 3.416554 8.009382 2.158132 3.868995 1.083076 3.405617 8.087807 2.152780 8.136398 5.823130 6.886903 6.848592 4.465486 4.914298 8.395528 8.109520 8.915817 5.419898 4.718175 7.123516 10.392858 9.065968 10.040500 10.268433 10.649552 9.547871 8.222964 2.472112 4.954349 0.000000 2.872501 7.530187 6.777310 7.407282 6.655174 6.722702 7.462333 5.262958 6.888046 5.717262 8.976810 7.031244 4.683187 9.749040 9.793000 3.418235 6.305588 3.870454 2.157810 3.405185 1.083135 7.291720 2.153712 7.466255 4.776211 7.727759 6.749714 5.055248 6.250669 9.165930 6.680351 8.115969 4.772482 5.517073 7.514220 10.797660 9.474884 9.786101 9.796466 10.842127 9.595020 5.990847 4.955153 2.471636 4.297883 0.000000 9.607753 4.696347 3.141548 2.104920 2.153822 5.060908 6.575138 5.373602 7.431039 6.676813 7.180137 4.490350 4.535934 8.678220 6.776104 5.597346 3.146891 6.466917 6.112299 7.621163 7.319085 1.079315 7.981051 6.916362 5.790238 8.089261 8.168162 7.362974 6.590080 7.181724 5.197885 4.787017 3.685977 4.363476 3.752542 9.251798 9.200132 8.915688 6.963623 7.560342 5.807862 4.175678 6.446910 5.791977 8.386423 7.894882 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3493567 0.1286473 0.1016540 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= 1.30D-06 NBF= 658 NBsUse= 655 1.00D-06 EigRej= 9.48D-07 NBFU= 655 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= 671 669 670 671 671 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1400.40365383843 -1400.40365384 1 1.395094208197e+03 -7.474831896140e+03 2.581203054667e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245781245 LenY= 4245316803 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT1352.500S Sun Sep 5 07:59:06 2021 GINC-BELVIS12 PAULAPLA 05-Sep-2021 0 Wavefunction ipconazole_RSR CONF109 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1400.4036538 RMSD=1.104e-09 Dipole=-1.5220614,-0.1509005,-1.1138264 Quadrupole=-7.069895,-6.1975626,13.2674576,-2.5393643,7.9045489,4.3908667 PG=C01 [X(C18H24Cl1N3O1)] 0 5.0711710931 3.7591156756 -0.7061705212 0 -2.0145426053 -0.9917289157 1.5958236879 0 -0.8066138285 -2.8646260128 -0.3885179525 0 -0.5884822926 -3.360831289 0.8588244374 0 0.9943268534 -4.0997633 -0.5642913266 0 -1.9172681646 -0.6788032703 0.1978859202 0 -3.1353068376 0.2248540931 -0.1916692439 0 -0.6818401423 0.2332128367 -0.0726557723 0 -2.6266592596 1.6920866045 -0.0352106367 0 -1.1617511761 1.6045945019 0.414257946 0 -4.4657109032 -0.0197150015 0.5601332917 0 -1.925417845 -1.962195482 -0.6578597294 0 0.6491502149 -0.2068608826 0.567076634 0 -5.5651706803 0.8866532848 -0.0195926073 0 -4.9597452714 -1.4721451348 0.5361381705 0 1.7693765775 0.7640342267 0.2723485163 0 0.1449492041 -3.3165751696 -1.2200337099 0 2.1817942887 1.7112005335 1.2146529077 0 2.4013629616 0.756112876 -0.9769128294 0 3.1902849017 2.6306242964 0.9270786128 0 3.4101181329 1.6654755132 -1.2870183329 0 0.5045741533 -4.0917804665 0.702278774 0 3.7905362878 2.5965892708 -0.3259145622 0 -3.3282323233 0.0373083157 -1.2546726718 0 -0.5487527999 0.2748464442 -1.1619332879 0 -3.2251360071 2.2457658617 0.6911688737 0 -2.7105289782 2.2251097467 -0.9860277533 0 -0.5475219976 2.4218924152 0.0315310773 0 -1.0974792086 1.6322409138 1.5070884886 0 -4.3027248591 0.2625127778 1.6067264961 0 -1.8644024824 -1.6968125432 -1.713114158 0 -2.8425964415 -2.5228079244 -0.4928379191 0 0.9445258928 -1.1901198794 0.199852215 0 0.5108776345 -0.2913595616 1.6476449035 0 -1.4511051362 -1.7611314529 1.7793265022 0 -6.4990139761 0.7625442884 0.5377918387 0 -5.3006132063 1.9461580584 0.0143045545 0 -5.7663027197 0.6262398381 -1.0656623296 0 -5.0945698426 -1.8280502413 -0.4918836574 0 -5.9314196425 -1.545261111 1.0355757229 0 -4.275443681 -2.1472107026 1.0513504005 0 0.1802701665 -3.0544854555 -2.2660160595 0 1.7101411174 1.736841523 2.1911591068 0 2.1051021837 0.0260137494 -1.7234469268 0 3.5009346638 3.3583492036 1.6666507341 0 3.8933317565 1.6469318882 -2.2562152794 0 0.9535357362 -4.6305258302 1.5227103122 Gaussian 16 5-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C18H24ClN3O)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.66509999999977 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RSR/octanol/CONF10 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum ipconazole_RSR CONF109 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 2098.1950261431 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 -0.0579620514 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 8.836121 0.000000 8.861332 2.984032 0.000000 9.229005 2.861724 1.360024 0.000000 8.854534 4.835211 2.190855 2.253123 0.000000 8.327708 1.435832 2.520961 3.065255 4.556453 0.000000 8.949972 2.435430 3.873816 4.521835 5.991247 1.565876 0.000000 6.777202 2.461788 3.116399 3.713963 4.671822 1.559246 2.456366 0.000000 7.998712 3.199660 4.919453 5.521362 6.851058 2.485697 1.560760 2.431468 0.000000 6.689293 2.977288 4.554613 5.018140 6.176239 2.414856 2.483093 1.532347 1.534807 0.000000 10.336112 2.832965 4.731009 5.126907 6.908193 2.657100 1.547577 3.844746 2.582017 3.684537 0.000000 9.038141 2.455369 1.462412 2.458436 3.619787 1.542551 2.542509 2.590129 3.772693 3.801922 3.421962 0.000000 6.074899 2.961351 3.177440 3.400644 4.068640 2.635438 3.883837 1.540928 3.834016 2.565948 5.118288 3.348144 0.000000 11.038759 4.329532 6.070590 6.601528 8.257606 3.975568 2.524248 4.927141 3.046936 4.482607 1.538310 4.665954 6.337013 0.000000 11.381068 3.166694 4.476884 4.772756 6.600477 3.162352 2.595782 4.645358 3.972668 4.889370 1.534340 3.297412 5.749923 2.497860 0.000000 4.563974 4.376338 4.498849 4.787271 4.995718 3.959631 4.956001 2.531652 4.503444 3.052571 6.290739 4.684989 1.511426 7.341379 7.095855 0.000000 8.636962 4.242330 1.342069 2.204888 1.328467 3.636080 4.935518 3.821132 5.845709 5.347550 5.941083 2.537086 3.621920 7.191221 5.704732 4.638679 0.000000 4.028898 5.006033 5.695518 5.790212 6.192094 4.852654 5.697239 3.470160 4.968274 3.439665 6.900275 5.819737 2.539156 7.887884 7.848290 1.398267 5.946004 0.000000 4.027307 5.401310 4.873097 5.409097 5.072429 4.699969 5.617255 3.255341 5.200371 3.918043 7.079627 5.119768 2.526157 8.024909 7.838391 1.400044 4.662328 2.400701 0.000000 2.734726 6.376433 6.921255 7.083875 7.234952 6.129529 6.859478 4.662660 5.970234 4.500660 8.110069 7.055242 3.826002 8.977507 9.132828 2.435531 7.018073 1.394666 2.785924 0.000000 2.734924 6.693165 6.253795 6.771795 6.292564 6.006799 6.791006 4.502241 6.165258 4.878528 8.263203 6.482575 3.816576 9.097733 9.122674 2.436443 5.957067 2.787334 1.393088 2.425297 0.000000 9.190980 4.093249 2.101180 1.324223 1.357984 4.215228 5.716748 4.551227 6.618280 5.942077 6.426948 3.505705 3.889959 7.883381 6.062085 5.036219 2.103701 6.062193 5.469878 7.242534 6.748740 0.000000 1.770900 7.089996 7.138808 7.488008 7.260630 6.601636 7.321916 5.064764 6.487144 5.104612 8.706075 7.318800 4.304076 9.515617 9.688403 2.793074 7.003947 2.396938 2.396029 1.389767 1.391191 7.522567 0.000000 9.203406 3.303033 3.940813 4.849789 6.022998 2.147920 1.096526 2.904984 2.172000 3.152040 2.142576 2.514377 4.381548 2.692713 2.854345 5.370804 4.828325 6.265770 5.781184 7.346863 6.932340 5.964012 7.621639 0.000000 6.628076 3.370160 3.243602 4.159711 4.677123 2.152067 2.763001 1.098167 2.756042 2.151366 4.288921 2.674631 2.157890 5.181090 5.039075 2.769511 3.658266 3.894504 2.994834 4.888155 4.197875 4.863354 4.991878 2.791152 0.000000 8.548187 3.572857 5.755960 6.197901 7.723069 3.241443 2.207160 3.331989 1.091953 2.178380 2.586233 4.606092 4.587033 2.797880 4.105577 5.226480 6.778629 5.458451 6.054672 6.431283 6.948133 7.353595 7.097689 2.945202 3.805462 0.000000 7.936394 4.183109 5.466930 6.253743 7.342196 3.234753 2.193733 2.986215 1.093252 2.178199 3.241993 4.272893 4.428776 3.297642 4.587555 4.877274 6.238492 5.389056 5.318785 6.216432 6.153544 7.286314 6.545044 2.289149 2.916804 1.754490 0.000000 5.822549 4.031373 5.309505 5.841745 6.727875 3.393846 3.401974 2.195271 2.204514 1.091665 4.646835 4.646943 2.937546 5.247511 5.906426 2.859109 5.914046 3.058435 3.533794 3.849256 4.239535 6.632099 4.356264 3.882385 2.456454 2.763288 2.398489 0.000000 6.890164 2.781024 4.888736 5.060642 6.443767 2.779746 3.003208 2.150727 2.172708 1.095068 3.869195 4.276968 2.704927 4.779846 5.049461 3.239943 5.785465 3.293234 4.379470 4.440507 5.303449 5.998226 5.308725 3.891965 3.044224 2.359886 3.028044 1.761611 0.000000 10.268673 2.609410 5.097332 5.242478 7.197328 2.925972 2.144414 3.991490 2.747514 3.617856 1.096163 3.966014 5.081560 2.151333 2.141699 6.237187 6.370420 6.655930 7.201641 7.887653 8.356435 6.548894 8.641984 3.031164 4.664540 2.435721 3.620670 4.609307 3.487074 0.000000 8.881625 3.386555 2.058461 3.318403 3.907211 2.165885 2.760941 2.795453 3.857594 3.989827 3.840197 1.089822 3.706369 4.820580 3.832853 4.816864 2.627595 6.046328 4.975499 7.158714 6.269538 4.145123 7.234359 2.315198 2.433552 4.814156 4.077506 4.662799 4.694728 4.561328 0.000000 10.106225 2.718894 2.067111 2.758678 4.148961 2.175703 2.779573 3.527190 4.245160 4.547913 3.163657 1.087536 4.321958 4.388712 2.577790 5.714817 3.175580 6.788730 6.203609 8.060377 7.567621 3.885039 8.380605 2.714854 3.679168 4.928235 4.775291 5.476531 4.930474 3.781290 1.768673 0.000000 6.507304 3.277832 2.493319 2.737946 3.008724 2.907114 4.335952 2.178349 4.595186 3.506109 5.547099 3.093275 1.090366 6.836468 5.920561 2.122346 2.679032 3.313354 2.700921 4.491144 4.055164 2.977520 4.766065 4.677466 2.496090 5.425199 5.140966 3.911671 3.720803 5.623440 3.436023 4.074085 0.000000 6.537819 2.621250 3.536021 3.354473 4.430612 2.854436 4.116335 2.158052 4.075561 2.813107 5.101265 3.747343 1.092651 6.409817 5.705911 2.142222 4.184425 2.643802 3.399917 4.029445 4.565857 3.916243 4.794929 4.823923 3.055673 4.616238 4.862747 3.330731 2.511336 4.845536 4.348788 4.561449 1.758387 0.000000 8.898928 0.971141 2.516470 2.037273 4.116052 1.972231 3.265807 2.828253 4.074210 3.643522 3.688741 2.491039 2.880344 5.212716 3.733575 4.361072 3.736704 5.057065 5.364223 6.446421 6.691457 3.227482 7.134184 3.995390 3.689235 4.515141 5.012330 4.622655 3.422593 3.500952 3.517399 2.771124 2.925721 2.454984 0.000000 12.016491 4.930252 6.813063 7.213853 9.000377 4.815123 3.483640 5.873019 4.023371 5.404691 2.178704 5.456333 7.213658 1.094598 2.713519 8.272650 7.991959 8.758683 9.028349 9.875413 10.116131 8.523014 10.487352 3.713860 6.207457 3.597464 4.337481 6.199193 5.556301 2.493259 5.709171 5.022462 7.702817 7.175031 5.778558 0.000000 10.553663 4.683016 6.595600 7.147134 8.747240 4.286158 2.773782 4.926947 2.686454 4.172147 2.204461 5.207588 6.351435 1.092561 3.474665 7.172779 7.672946 7.581719 7.856154 8.567205 8.811871 8.404178 9.120735 3.023954 5.172716 2.203523 2.790522 4.776871 4.471385 2.523143 5.297429 5.125495 6.990882 6.437990 5.628322 1.763844 0.000000 11.286939 4.876170 6.102719 6.812504 8.263933 4.256144 2.801270 5.195411 3.472063 4.934495 2.179910 4.649591 6.672176 1.096600 2.760348 7.654784 7.107216 8.339618 8.169180 9.391967 9.237733 8.044205 9.785841 2.515304 5.230255 3.488101 3.449707 5.627066 5.424850 3.068553 4.587002 4.335053 7.066535 6.899784 5.693367 1.768194 1.767874 0.000000 11.601924 3.813728 4.412680 4.947591 6.499276 3.448448 2.853639 4.888429 4.323251 5.298227 2.184555 3.176329 6.061351 2.795378 1.096209 7.376768 5.495313 8.269464 7.943687 9.514833 9.228579 6.156372 9.927240 2.679806 5.053276 4.635771 4.728206 6.245928 5.652100 3.066209 3.455808 2.356708 6.111966 6.193548 4.293915 3.121518 3.813572 2.608445 0.000000 12.338035 3.995272 5.480183 5.645752 7.553213 4.191168 3.529545 5.652365 4.748520 5.749553 2.168326 4.369166 6.731620 2.676140 1.094959 8.075743 6.719195 8.744190 8.875905 10.032711 10.147295 6.929492 10.654811 3.811345 6.092203 4.670597 5.355064 6.762601 5.803949 2.499381 4.911099 3.582244 6.935646 6.591668 4.546755 2.428151 3.692007 3.026199 1.764488 0.000000 11.195212 2.596779 3.823701 3.886338 5.847499 2.906134 2.910619 4.454637 4.317327 4.917012 2.191742 2.911744 5.315177 3.466215 1.090608 6.754409 5.105533 7.523957 7.557968 8.864550 8.892267 5.172212 9.458358 3.314676 4.965200 4.531128 5.071198 5.984491 4.958973 2.473046 3.695706 2.139776 5.374863 5.168039 2.942090 3.697929 4.345354 3.794263 1.776064 1.762058 0.000000 8.531072 4.897548 2.129551 3.232562 2.156655 4.014268 5.103923 4.045123 5.948554 5.540029 6.227527 2.865866 4.044160 7.320457 6.064291 4.852798 1.078897 6.231606 4.595182 7.181679 5.802447 3.161001 6.980878 4.784516 3.582586 6.959483 6.153797 5.983236 6.150965 6.789540 2.515882 3.544653 3.184408 4.802177 4.549609 8.188033 7.761854 7.095796 5.698739 7.108517 5.628628 0.000000 4.876539 4.655404 5.844852 5.748483 6.493909 4.792346 5.607347 3.620405 4.875096 3.379739 6.624718 5.917522 2.746147 7.651170 7.584463 2.152138 6.294687 1.084748 3.387668 2.141862 3.872045 6.135388 3.376814 6.336196 4.299216 5.183236 5.465825 3.198489 2.891648 6.218502 6.309571 6.787921 3.621957 2.418107 4.732748 8.430487 7.343922 8.230282 8.137030 8.396489 7.225805 6.720397 0.000000 4.875291 5.387470 4.314617 5.039270 4.427132 4.513064 5.463311 3.245780 5.292968 4.211179 6.956466 4.618825 2.724064 7.904233 7.567184 2.154202 3.907496 3.387944 1.085416 3.871292 2.140414 5.040046 3.376632 5.453531 2.723997 6.258523 5.345102 3.982034 4.824194 7.225388 4.327263 5.700054 2.554408 3.742531 5.301879 8.926729 7.845467 7.921614 7.535886 8.640995 7.289291 3.672715 4.290346 0.000000 2.873419 7.024862 7.842456 7.907168 8.178241 6.914679 7.570459 5.503387 6.574205 5.136612 8.723711 7.947128 4.696005 9.547092 9.807897 3.416554 8.009382 2.158132 3.868995 1.083076 3.405617 8.087807 2.152780 8.136398 5.823130 6.886903 6.848592 4.465486 4.914298 8.395528 8.109520 8.915817 5.419898 4.718175 7.123516 10.392858 9.065968 10.040500 10.268433 10.649552 9.547871 8.222964 2.472112 4.954349 0.000000 2.872501 7.530187 6.777310 7.407282 6.655174 6.722702 7.462333 5.262958 6.888046 5.717262 8.976810 7.031244 4.683187 9.749040 9.793000 3.418235 6.305588 3.870454 2.157810 3.405185 1.083135 7.291720 2.153712 7.466255 4.776211 7.727759 6.749714 5.055248 6.250669 9.165930 6.680351 8.115969 4.772482 5.517073 7.514220 10.797660 9.474884 9.786101 9.796466 10.842127 9.595020 5.990847 4.955153 2.471636 4.297883 0.000000 9.607753 4.696347 3.141548 2.104920 2.153822 5.060908 6.575138 5.373602 7.431039 6.676813 7.180137 4.490350 4.535934 8.678220 6.776104 5.597346 3.146891 6.466917 6.112299 7.621163 7.319085 1.079315 7.981051 6.916362 5.790238 8.089261 8.168162 7.362974 6.590080 7.181724 5.197885 4.787017 3.685977 4.363476 3.752542 9.251798 9.200132 8.915688 6.963623 7.560342 5.807862 4.175678 6.446910 5.791977 8.386423 7.894882 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3493567 0.1286473 0.1016540 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= 1.30D-06 NBF= 658 NBsUse= 655 1.00D-06 EigRej= 9.48D-07 NBFU= 655 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= 671 669 670 671 671 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1400.40365383843 -1400.40365384 1 1.395094208197e+03 -7.474831896140e+03 2.581203054667e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245781245 LenY= 4245316803 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 5.0737 244.37 0.0097 0.000 88 90 -0.12679 88 91 -0.30627 89 90 0.58044 89 91 -0.18959 -1400.21720055 2 Singlet-A 5.5637 222.84 0.2183 0.000 88 90 0.23783 89 90 0.22760 89 91 0.60709 3 Singlet-A 5.6953 217.69 0.0211 0.000 89 92 0.66643 89 93 -0.14423 89 94 -0.10242 4 Singlet-A 5.8003 213.76 0.0003 0.000 89 92 0.18718 89 93 0.48548 89 94 0.42198 89 95 0.13706 5 Singlet-A 6.0340 205.47 0.0080 0.000 89 93 -0.38404 89 94 0.51338 89 95 -0.25559 6 Singlet-A 6.0611 204.56 0.0067 0.000 87 90 0.59783 87 91 0.11683 87 92 -0.17865 88 90 0.20605 88 91 0.14082 7 Singlet-A 6.1305 202.24 0.0329 0.000 87 90 -0.20840 87 91 0.44700 87 92 -0.39731 88 90 -0.15230 88 91 0.12288 88 92 -0.18302 8 Singlet-A 6.1902 200.29 0.0519 0.000 87 91 0.45017 87 92 0.43024 88 90 -0.10091 88 91 0.17255 88 92 0.21031 9 Singlet-A 6.2918 197.06 0.2380 0.000 87 90 -0.21280 87 92 0.12544 88 90 0.22636 88 91 0.43282 88 92 -0.25972 89 90 0.20924 89 91 -0.14500 89 95 0.10314 10 Singlet-A 6.3463 195.36 0.0284 0.000 88 92 0.26858 88 93 -0.14496 89 93 -0.22610 89 95 0.49872 89 96 0.11557 89 97 0.12899 89 98 -0.11426 89 99 -0.12186 PT64331S Sun Sep 5 08:43:57 2021 GINC-BELVIS12 PAULAPLA 05-Sep-2021 0 Electronic spectrum ipconazole_RSR CONF109 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1400.4036538 RMSD=8.031e-10 PG=C01 [X(C18H24Cl1N3O1)] 0 5.0711710931 3.7591156756 -0.7061705212 0 -2.0145426053 -0.9917289157 1.5958236879 0 -0.8066138285 -2.8646260128 -0.3885179525 0 -0.5884822926 -3.360831289 0.8588244374 0 0.9943268534 -4.0997633 -0.5642913266 0 -1.9172681646 -0.6788032703 0.1978859202 0 -3.1353068376 0.2248540931 -0.1916692439 0 -0.6818401423 0.2332128367 -0.0726557723 0 -2.6266592596 1.6920866045 -0.0352106367 0 -1.1617511761 1.6045945019 0.414257946 0 -4.4657109032 -0.0197150015 0.5601332917 0 -1.925417845 -1.962195482 -0.6578597294 0 0.6491502149 -0.2068608826 0.567076634 0 -5.5651706803 0.8866532848 -0.0195926073 0 -4.9597452714 -1.4721451348 0.5361381705 0 1.7693765775 0.7640342267 0.2723485163 0 0.1449492041 -3.3165751696 -1.2200337099 0 2.1817942887 1.7112005335 1.2146529077 0 2.4013629616 0.756112876 -0.9769128294 0 3.1902849017 2.6306242964 0.9270786128 0 3.4101181329 1.6654755132 -1.2870183329 0 0.5045741533 -4.0917804665 0.702278774 0 3.7905362878 2.5965892708 -0.3259145622 0 -3.3282323233 0.0373083157 -1.2546726718 0 -0.5487527999 0.2748464442 -1.1619332879 0 -3.2251360071 2.2457658617 0.6911688737 0 -2.7105289782 2.2251097467 -0.9860277533 0 -0.5475219976 2.4218924152 0.0315310773 0 -1.0974792086 1.6322409138 1.5070884886 0 -4.3027248591 0.2625127778 1.6067264961 0 -1.8644024824 -1.6968125432 -1.713114158 0 -2.8425964415 -2.5228079244 -0.4928379191 0 0.9445258928 -1.1901198794 0.199852215 0 0.5108776345 -0.2913595616 1.6476449035 0 -1.4511051362 -1.7611314529 1.7793265022 0 -6.4990139761 0.7625442884 0.5377918387 0 -5.3006132063 1.9461580584 0.0143045545 0 -5.7663027197 0.6262398381 -1.0656623296 0 -5.0945698426 -1.8280502413 -0.4918836574 0 -5.9314196425 -1.545261111 1.0355757229 0 -4.275443681 -2.1472107026 1.0513504005 0 0.1802701665 -3.0544854555 -2.2660160595 0 1.7101411174 1.736841523 2.1911591068 0 2.1051021837 0.0260137494 -1.7234469268 0 3.5009346638 3.3583492036 1.6666507341 0 3.8933317565 1.6469318882 -2.2562152794 0 0.9535357362 -4.6305258302 1.5227103122 Gaussian 16 5-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C18H24ClN3O)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.66509999999977 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RSR/octanol/CONF10 #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point ipconazole_RSR CONF109 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 2098.1950261431 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 -0.0579620514 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 8.836121 0.000000 8.861332 2.984032 0.000000 9.229005 2.861724 1.360024 0.000000 8.854534 4.835211 2.190855 2.253123 0.000000 8.327708 1.435832 2.520961 3.065255 4.556453 0.000000 8.949972 2.435430 3.873816 4.521835 5.991247 1.565876 0.000000 6.777202 2.461788 3.116399 3.713963 4.671822 1.559246 2.456366 0.000000 7.998712 3.199660 4.919453 5.521362 6.851058 2.485697 1.560760 2.431468 0.000000 6.689293 2.977288 4.554613 5.018140 6.176239 2.414856 2.483093 1.532347 1.534807 0.000000 10.336112 2.832965 4.731009 5.126907 6.908193 2.657100 1.547577 3.844746 2.582017 3.684537 0.000000 9.038141 2.455369 1.462412 2.458436 3.619787 1.542551 2.542509 2.590129 3.772693 3.801922 3.421962 0.000000 6.074899 2.961351 3.177440 3.400644 4.068640 2.635438 3.883837 1.540928 3.834016 2.565948 5.118288 3.348144 0.000000 11.038759 4.329532 6.070590 6.601528 8.257606 3.975568 2.524248 4.927141 3.046936 4.482607 1.538310 4.665954 6.337013 0.000000 11.381068 3.166694 4.476884 4.772756 6.600477 3.162352 2.595782 4.645358 3.972668 4.889370 1.534340 3.297412 5.749923 2.497860 0.000000 4.563974 4.376338 4.498849 4.787271 4.995718 3.959631 4.956001 2.531652 4.503444 3.052571 6.290739 4.684989 1.511426 7.341379 7.095855 0.000000 8.636962 4.242330 1.342069 2.204888 1.328467 3.636080 4.935518 3.821132 5.845709 5.347550 5.941083 2.537086 3.621920 7.191221 5.704732 4.638679 0.000000 4.028898 5.006033 5.695518 5.790212 6.192094 4.852654 5.697239 3.470160 4.968274 3.439665 6.900275 5.819737 2.539156 7.887884 7.848290 1.398267 5.946004 0.000000 4.027307 5.401310 4.873097 5.409097 5.072429 4.699969 5.617255 3.255341 5.200371 3.918043 7.079627 5.119768 2.526157 8.024909 7.838391 1.400044 4.662328 2.400701 0.000000 2.734726 6.376433 6.921255 7.083875 7.234952 6.129529 6.859478 4.662660 5.970234 4.500660 8.110069 7.055242 3.826002 8.977507 9.132828 2.435531 7.018073 1.394666 2.785924 0.000000 2.734924 6.693165 6.253795 6.771795 6.292564 6.006799 6.791006 4.502241 6.165258 4.878528 8.263203 6.482575 3.816576 9.097733 9.122674 2.436443 5.957067 2.787334 1.393088 2.425297 0.000000 9.190980 4.093249 2.101180 1.324223 1.357984 4.215228 5.716748 4.551227 6.618280 5.942077 6.426948 3.505705 3.889959 7.883381 6.062085 5.036219 2.103701 6.062193 5.469878 7.242534 6.748740 0.000000 1.770900 7.089996 7.138808 7.488008 7.260630 6.601636 7.321916 5.064764 6.487144 5.104612 8.706075 7.318800 4.304076 9.515617 9.688403 2.793074 7.003947 2.396938 2.396029 1.389767 1.391191 7.522567 0.000000 9.203406 3.303033 3.940813 4.849789 6.022998 2.147920 1.096526 2.904984 2.172000 3.152040 2.142576 2.514377 4.381548 2.692713 2.854345 5.370804 4.828325 6.265770 5.781184 7.346863 6.932340 5.964012 7.621639 0.000000 6.628076 3.370160 3.243602 4.159711 4.677123 2.152067 2.763001 1.098167 2.756042 2.151366 4.288921 2.674631 2.157890 5.181090 5.039075 2.769511 3.658266 3.894504 2.994834 4.888155 4.197875 4.863354 4.991878 2.791152 0.000000 8.548187 3.572857 5.755960 6.197901 7.723069 3.241443 2.207160 3.331989 1.091953 2.178380 2.586233 4.606092 4.587033 2.797880 4.105577 5.226480 6.778629 5.458451 6.054672 6.431283 6.948133 7.353595 7.097689 2.945202 3.805462 0.000000 7.936394 4.183109 5.466930 6.253743 7.342196 3.234753 2.193733 2.986215 1.093252 2.178199 3.241993 4.272893 4.428776 3.297642 4.587555 4.877274 6.238492 5.389056 5.318785 6.216432 6.153544 7.286314 6.545044 2.289149 2.916804 1.754490 0.000000 5.822549 4.031373 5.309505 5.841745 6.727875 3.393846 3.401974 2.195271 2.204514 1.091665 4.646835 4.646943 2.937546 5.247511 5.906426 2.859109 5.914046 3.058435 3.533794 3.849256 4.239535 6.632099 4.356264 3.882385 2.456454 2.763288 2.398489 0.000000 6.890164 2.781024 4.888736 5.060642 6.443767 2.779746 3.003208 2.150727 2.172708 1.095068 3.869195 4.276968 2.704927 4.779846 5.049461 3.239943 5.785465 3.293234 4.379470 4.440507 5.303449 5.998226 5.308725 3.891965 3.044224 2.359886 3.028044 1.761611 0.000000 10.268673 2.609410 5.097332 5.242478 7.197328 2.925972 2.144414 3.991490 2.747514 3.617856 1.096163 3.966014 5.081560 2.151333 2.141699 6.237187 6.370420 6.655930 7.201641 7.887653 8.356435 6.548894 8.641984 3.031164 4.664540 2.435721 3.620670 4.609307 3.487074 0.000000 8.881625 3.386555 2.058461 3.318403 3.907211 2.165885 2.760941 2.795453 3.857594 3.989827 3.840197 1.089822 3.706369 4.820580 3.832853 4.816864 2.627595 6.046328 4.975499 7.158714 6.269538 4.145123 7.234359 2.315198 2.433552 4.814156 4.077506 4.662799 4.694728 4.561328 0.000000 10.106225 2.718894 2.067111 2.758678 4.148961 2.175703 2.779573 3.527190 4.245160 4.547913 3.163657 1.087536 4.321958 4.388712 2.577790 5.714817 3.175580 6.788730 6.203609 8.060377 7.567621 3.885039 8.380605 2.714854 3.679168 4.928235 4.775291 5.476531 4.930474 3.781290 1.768673 0.000000 6.507304 3.277832 2.493319 2.737946 3.008724 2.907114 4.335952 2.178349 4.595186 3.506109 5.547099 3.093275 1.090366 6.836468 5.920561 2.122346 2.679032 3.313354 2.700921 4.491144 4.055164 2.977520 4.766065 4.677466 2.496090 5.425199 5.140966 3.911671 3.720803 5.623440 3.436023 4.074085 0.000000 6.537819 2.621250 3.536021 3.354473 4.430612 2.854436 4.116335 2.158052 4.075561 2.813107 5.101265 3.747343 1.092651 6.409817 5.705911 2.142222 4.184425 2.643802 3.399917 4.029445 4.565857 3.916243 4.794929 4.823923 3.055673 4.616238 4.862747 3.330731 2.511336 4.845536 4.348788 4.561449 1.758387 0.000000 8.898928 0.971141 2.516470 2.037273 4.116052 1.972231 3.265807 2.828253 4.074210 3.643522 3.688741 2.491039 2.880344 5.212716 3.733575 4.361072 3.736704 5.057065 5.364223 6.446421 6.691457 3.227482 7.134184 3.995390 3.689235 4.515141 5.012330 4.622655 3.422593 3.500952 3.517399 2.771124 2.925721 2.454984 0.000000 12.016491 4.930252 6.813063 7.213853 9.000377 4.815123 3.483640 5.873019 4.023371 5.404691 2.178704 5.456333 7.213658 1.094598 2.713519 8.272650 7.991959 8.758683 9.028349 9.875413 10.116131 8.523014 10.487352 3.713860 6.207457 3.597464 4.337481 6.199193 5.556301 2.493259 5.709171 5.022462 7.702817 7.175031 5.778558 0.000000 10.553663 4.683016 6.595600 7.147134 8.747240 4.286158 2.773782 4.926947 2.686454 4.172147 2.204461 5.207588 6.351435 1.092561 3.474665 7.172779 7.672946 7.581719 7.856154 8.567205 8.811871 8.404178 9.120735 3.023954 5.172716 2.203523 2.790522 4.776871 4.471385 2.523143 5.297429 5.125495 6.990882 6.437990 5.628322 1.763844 0.000000 11.286939 4.876170 6.102719 6.812504 8.263933 4.256144 2.801270 5.195411 3.472063 4.934495 2.179910 4.649591 6.672176 1.096600 2.760348 7.654784 7.107216 8.339618 8.169180 9.391967 9.237733 8.044205 9.785841 2.515304 5.230255 3.488101 3.449707 5.627066 5.424850 3.068553 4.587002 4.335053 7.066535 6.899784 5.693367 1.768194 1.767874 0.000000 11.601924 3.813728 4.412680 4.947591 6.499276 3.448448 2.853639 4.888429 4.323251 5.298227 2.184555 3.176329 6.061351 2.795378 1.096209 7.376768 5.495313 8.269464 7.943687 9.514833 9.228579 6.156372 9.927240 2.679806 5.053276 4.635771 4.728206 6.245928 5.652100 3.066209 3.455808 2.356708 6.111966 6.193548 4.293915 3.121518 3.813572 2.608445 0.000000 12.338035 3.995272 5.480183 5.645752 7.553213 4.191168 3.529545 5.652365 4.748520 5.749553 2.168326 4.369166 6.731620 2.676140 1.094959 8.075743 6.719195 8.744190 8.875905 10.032711 10.147295 6.929492 10.654811 3.811345 6.092203 4.670597 5.355064 6.762601 5.803949 2.499381 4.911099 3.582244 6.935646 6.591668 4.546755 2.428151 3.692007 3.026199 1.764488 0.000000 11.195212 2.596779 3.823701 3.886338 5.847499 2.906134 2.910619 4.454637 4.317327 4.917012 2.191742 2.911744 5.315177 3.466215 1.090608 6.754409 5.105533 7.523957 7.557968 8.864550 8.892267 5.172212 9.458358 3.314676 4.965200 4.531128 5.071198 5.984491 4.958973 2.473046 3.695706 2.139776 5.374863 5.168039 2.942090 3.697929 4.345354 3.794263 1.776064 1.762058 0.000000 8.531072 4.897548 2.129551 3.232562 2.156655 4.014268 5.103923 4.045123 5.948554 5.540029 6.227527 2.865866 4.044160 7.320457 6.064291 4.852798 1.078897 6.231606 4.595182 7.181679 5.802447 3.161001 6.980878 4.784516 3.582586 6.959483 6.153797 5.983236 6.150965 6.789540 2.515882 3.544653 3.184408 4.802177 4.549609 8.188033 7.761854 7.095796 5.698739 7.108517 5.628628 0.000000 4.876539 4.655404 5.844852 5.748483 6.493909 4.792346 5.607347 3.620405 4.875096 3.379739 6.624718 5.917522 2.746147 7.651170 7.584463 2.152138 6.294687 1.084748 3.387668 2.141862 3.872045 6.135388 3.376814 6.336196 4.299216 5.183236 5.465825 3.198489 2.891648 6.218502 6.309571 6.787921 3.621957 2.418107 4.732748 8.430487 7.343922 8.230282 8.137030 8.396489 7.225805 6.720397 0.000000 4.875291 5.387470 4.314617 5.039270 4.427132 4.513064 5.463311 3.245780 5.292968 4.211179 6.956466 4.618825 2.724064 7.904233 7.567184 2.154202 3.907496 3.387944 1.085416 3.871292 2.140414 5.040046 3.376632 5.453531 2.723997 6.258523 5.345102 3.982034 4.824194 7.225388 4.327263 5.700054 2.554408 3.742531 5.301879 8.926729 7.845467 7.921614 7.535886 8.640995 7.289291 3.672715 4.290346 0.000000 2.873419 7.024862 7.842456 7.907168 8.178241 6.914679 7.570459 5.503387 6.574205 5.136612 8.723711 7.947128 4.696005 9.547092 9.807897 3.416554 8.009382 2.158132 3.868995 1.083076 3.405617 8.087807 2.152780 8.136398 5.823130 6.886903 6.848592 4.465486 4.914298 8.395528 8.109520 8.915817 5.419898 4.718175 7.123516 10.392858 9.065968 10.040500 10.268433 10.649552 9.547871 8.222964 2.472112 4.954349 0.000000 2.872501 7.530187 6.777310 7.407282 6.655174 6.722702 7.462333 5.262958 6.888046 5.717262 8.976810 7.031244 4.683187 9.749040 9.793000 3.418235 6.305588 3.870454 2.157810 3.405185 1.083135 7.291720 2.153712 7.466255 4.776211 7.727759 6.749714 5.055248 6.250669 9.165930 6.680351 8.115969 4.772482 5.517073 7.514220 10.797660 9.474884 9.786101 9.796466 10.842127 9.595020 5.990847 4.955153 2.471636 4.297883 0.000000 9.607753 4.696347 3.141548 2.104920 2.153822 5.060908 6.575138 5.373602 7.431039 6.676813 7.180137 4.490350 4.535934 8.678220 6.776104 5.597346 3.146891 6.466917 6.112299 7.621163 7.319085 1.079315 7.981051 6.916362 5.790238 8.089261 8.168162 7.362974 6.590080 7.181724 5.197885 4.787017 3.685977 4.363476 3.752542 9.251798 9.200132 8.915688 6.963623 7.560342 5.807862 4.175678 6.446910 5.791977 8.386423 7.894882 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3493567 0.1286473 0.1016540 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= 1.26D-06 NBF= 1121 NBsUse= 1117 1.00D-06 EigRej= 8.91D-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= 1234 1232 1232 1232 1234 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1400.40991568359 -1400.46810673138 -0.058191047783 -1400.46806132787 0.000045403504 -1400.46838724266 -0.000325914785 -1400.46841854189 -0.000031299237 -1400.46842252744 -0.000003985545 -1400.46842289657 -0.000000369128 -1400.46842292536 -0.000000028788 -1400.46842293033 -0.000000004970 -1400.46842293049 -0.000000000163 -1400.46842293037 0.000000000116 -1400.46842293027 0.000000000108 -1400.46842293 12 1.394815819531e+03 -7.474918765060e+03 2.581503543161e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4243520709 LenY= 4241934369 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT48695.900S Sun Sep 5 09:17:52 2021 GINC-BELVIS12 PAULAPLA 05-Sep-2021 0 Single Point ipconazole_RSRCONF109 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1400.4684229 RMSD=3.255e-09 Dipole=-1.5279414,-0.1663671,-1.0748038 Quadrupole=-7.067646,-6.1807919,13.2484379,-2.7123307,7.7559453,4.3269548 PG=C01 [X(C18H24Cl1N3O1)] 0 5.0711710931 3.7591156756 -0.7061705212 0 -2.0145426053 -0.9917289157 1.5958236879 0 -0.8066138285 -2.8646260128 -0.3885179525 0 -0.5884822926 -3.360831289 0.8588244374 0 0.9943268534 -4.0997633 -0.5642913266 0 -1.9172681646 -0.6788032703 0.1978859202 0 -3.1353068376 0.2248540931 -0.1916692439 0 -0.6818401423 0.2332128367 -0.0726557723 0 -2.6266592596 1.6920866045 -0.0352106367 0 -1.1617511761 1.6045945019 0.414257946 0 -4.4657109032 -0.0197150015 0.5601332917 0 -1.925417845 -1.962195482 -0.6578597294 0 0.6491502149 -0.2068608826 0.567076634 0 -5.5651706803 0.8866532848 -0.0195926073 0 -4.9597452714 -1.4721451348 0.5361381705 0 1.7693765775 0.7640342267 0.2723485163 0 0.1449492041 -3.3165751696 -1.2200337099 0 2.1817942887 1.7112005335 1.2146529077 0 2.4013629616 0.756112876 -0.9769128294 0 3.1902849017 2.6306242964 0.9270786128 0 3.4101181329 1.6654755132 -1.2870183329 0 0.5045741533 -4.0917804665 0.702278774 0 3.7905362878 2.5965892708 -0.3259145622 0 -3.3282323233 0.0373083157 -1.2546726718 0 -0.5487527999 0.2748464442 -1.1619332879 0 -3.2251360071 2.2457658617 0.6911688737 0 -2.7105289782 2.2251097467 -0.9860277533 0 -0.5475219976 2.4218924152 0.0315310773 0 -1.0974792086 1.6322409138 1.5070884886 0 -4.3027248591 0.2625127778 1.6067264961 0 -1.8644024824 -1.6968125432 -1.713114158 0 -2.8425964415 -2.5228079244 -0.4928379191 0 0.9445258928 -1.1901198794 0.199852215 0 0.5108776345 -0.2913595616 1.6476449035 0 -1.4511051362 -1.7611314529 1.7793265022 0 -6.4990139761 0.7625442884 0.5377918387 0 -5.3006132063 1.9461580584 0.0143045545 0 -5.7663027197 0.6262398381 -1.0656623296 0 -5.0945698426 -1.8280502413 -0.4918836574 0 -5.9314196425 -1.545261111 1.0355757229 0 -4.275443681 -2.1472107026 1.0513504005 0 0.1802701665 -3.0544854555 -2.2660160595 0 1.7101411174 1.736841523 2.1911591068 0 2.1051021837 0.0260137494 -1.7234469268 0 3.5009346638 3.3583492036 1.6666507341 0 3.8933317565 1.6469318882 -2.2562152794 0 0.9535357362 -4.6305258302 1.5227103122