Gaussian 16 GINC-DEPAZ20 PAULAPLA Optimization ipconazole_RSR CONF236 water EM64L-G16RevC.01 3-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=Water) 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-2616837/Gau-28663.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2616837/" chk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RSR/water/CONF236/opt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 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=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 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 CONF236 water 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 1.7348 1.4143 0.9641 1.3363 1.4445 1.3329 1.3086 1.3115 1.3456 1.535 1.5386 1.5369 1.5386 1.5381 1.0969 1.533 1.5277 1.0943 1.5422 1.09 1.0904 1.0898 1.0925 1.5261 1.5278 1.097 1.0904 1.0911 1.5022 1.0936 1.0934 1.0917 1.0874 1.0918 1.0927 1.0915 1.0922 1.3937 1.391 1.079 1.386 1.0838 1.3881 1.0831 1.3867 1.0816 1.3847 1.0815 1.0787 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 109.0114 122.4281 109.4752 128.0092 102.4885 101.9094 108.6479 111.0328 106.6808 101.3571 114.4021 114.6445 103.882 118.3694 104.5091 116.6599 106.2034 106.0321 103.3282 115.2712 107.361 114.4054 108.4431 107.6686 105.762 111.3806 110.893 110.2822 112.0346 106.5716 105.7699 111.4087 110.1505 112.4859 110.4817 106.5971 115.6511 109.5187 107.7753 109.4209 107.189 106.905 115.1387 107.4336 107.4142 109.5953 110.2628 106.6193 111.6101 109.9112 110.3013 108.7867 109.0686 107.0403 109.8104 112.7967 111.7822 107.508 106.8022 107.8732 111.3014 111.1958 111.7613 107.3947 107.4629 107.5052 120.2619 121.5024 118.2185 110.7491 122.9653 126.267 121.3645 119.5466 119.0887 121.3269 119.8235 118.849 119.0369 120.2756 120.6871 119.0818 120.2085 120.7095 115.3771 121.4622 123.1602 119.5064 119.5222 120.9711 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -173.3853 -62.7491 62.814 -177.1004 -0.2505 84.593 -153.0184 -38.6453 -91.6369 30.7517 145.1248 0.2887 178.8099 176.9138 -4.565 0.1422 -179.6156 -0.1851 -178.6462 0.0226 179.7757 75.3059 -55.8977 -173.5404 -41.7035 -172.9071 69.4501 -165.632 63.1644 -54.4783 -71.9933 53.5563 173.5061 43.262 168.8116 -71.2386 167.0255 -67.4249 52.5249 178.853 57.6318 -59.436 58.6886 -62.5326 -179.6004 -57.8013 -179.0225 63.9097 24.3976 -95.4248 146.0661 156.6005 36.7781 -81.731 -85.5136 154.6639 36.1549 79.9327 -155.9023 -39.9498 -45.2531 78.9119 -165.1356 -163.2323 -39.0673 76.8852 -28.4162 -150.936 90.9853 -154.5208 82.9594 -35.1193 85.3034 -37.2164 -155.295 174.1679 53.3773 -64.4182 -66.2192 172.9903 55.1948 54.3871 -66.4035 175.801 2.5357 124.3656 -116.6472 123.0768 -115.0934 3.8939 -118.3945 3.4353 122.4226 -174.7199 -54.8351 66.932 61.0642 -179.051 -57.2839 -54.5181 65.3667 -172.8662 -61.5559 178.7506 58.6067 66.1764 -53.5171 -173.6609 -178.0601 62.2465 -57.8974 -77.327 101.1361 44.1177 -137.4192 160.5469 -20.99 178.6955 -1.4945 0.1827 179.9926 -178.6195 1.6374 -0.126 -179.8691 -0.1299 179.6614 -179.9407 -0.1494 0.0183 -179.8261 179.7639 -0.0805 179.8296 0.017 0.0392 -179.7734 -179.7747 0.0378 0.0689 179.8814 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2116.5566068990 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= 1.12D-06 NBF= 658 NBsUse= 656 1.00D-06 EigRej= 9.29D-07 NBFU= 656 Berny optimization. local minimum Step number 15 out of a maximum of 282 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00047 0.00129 0.00373 0.00404 0.00418 0.00512 0.00723 0.00741 0.00799 0.01399 0.01602 0.01723 0.02156 0.02201 0.02224 0.02233 0.02249 0.02266 0.02270 0.02274 0.02279 0.02322 0.02650 0.02662 0.03284 0.03414 0.03749 0.03982 0.04232 0.04321 0.04440 0.04648 0.04903 0.04953 0.05174 0.05250 0.05350 0.05437 0.05489 0.05510 0.05567 0.05592 0.05684 0.05717 0.06038 0.06490 0.06986 0.07093 0.07276 0.07656 0.08420 0.09315 0.09882 0.10207 0.12422 0.12780 0.13337 0.14791 0.15223 0.15479 0.15972 0.15985 0.15996 0.16000 0.16000 0.16001 0.16002 0.16004 0.16015 0.16033 0.16156 0.16438 0.17708 0.18043 0.19143 0.19600 0.21349 0.22001 0.22080 0.23086 0.23338 0.24829 0.24996 0.25127 0.25530 0.25853 0.26818 0.26998 0.28364 0.28814 0.29073 0.29547 0.29637 0.30291 0.30501 0.31272 0.32985 0.33857 0.34135 0.34349 0.34421 0.34450 0.34517 0.34533 0.34565 0.34624 0.34643 0.34670 0.34698 0.34753 0.34791 0.34850 0.34904 0.35344 0.35554 0.35633 0.35752 0.35814 0.35872 0.36186 0.36319 0.39355 0.42442 0.43129 0.43313 0.47122 0.47620 0.48020 0.49654 0.50205 0.53480 0.54631 0.57148 0.60305 0.62708 -2.19482275e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 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1.96138 1.93082 1.86460 2.01386 1.91297 1.87039 1.91668 1.87508 1.86860 2.00538 1.87463 1.87680 1.89991 1.91852 1.88480 1.95125 1.91149 1.91312 1.90489 1.90439 1.87719 1.91547 1.95791 1.94203 1.88675 1.87288 1.88594 1.93481 1.93649 1.94226 1.87949 1.88319 1.88524 2.10156 2.11702 2.06407 1.92875 2.14239 2.21202 2.11827 2.08718 2.07773 2.11814 2.08782 2.07723 2.07267 2.10651 2.10401 2.07262 2.10567 2.10489 2.00352 2.12511 2.15453 2.08043 2.08216 2.12059 -3.01005 -1.07214 1.11646 -3.07804 -0.00591 1.55366 -2.61308 -0.58833 -1.50465 0.61181 2.63656 0.00733 3.14078 3.07439 -0.07535 0.00276 -3.13149 -0.00523 -3.13827 0.00143 3.13554 1.28969 -1.00829 -3.05455 -0.75760 -3.05557 1.18136 -2.93278 1.05243 -0.99383 -1.31873 0.88249 2.96310 0.69360 2.89482 -1.30776 2.86682 -1.21515 0.86546 3.06550 0.96291 -1.09826 0.97911 -1.12349 3.09853 -1.06911 3.11148 1.05031 0.53198 -1.53942 2.66803 2.84202 0.77062 -1.30512 -1.37387 2.83791 0.76218 1.38585 -2.72322 -0.70124 -0.79784 1.37628 -2.88494 -2.86997 -0.69586 1.32611 -0.36901 -2.50341 1.72182 -2.58297 1.56582 -0.49214 1.60238 -0.53202 -2.58997 3.07769 0.96415 -1.09148 -1.09842 3.07123 1.01560 1.00989 -1.10364 3.12391 -0.09978 2.01648 -2.18425 1.97699 -2.18994 -0.10749 -2.22109 -0.10484 1.97762 -3.05192 -0.95419 1.16100 1.05908 -3.12637 -1.01118 -0.96741 1.13033 -3.03767 -1.09039 3.10529 1.00559 1.13912 -0.94839 -3.04809 -3.11350 1.08219 -1.01752 -1.32526 1.78054 0.79210 -2.38528 2.83885 -0.33852 3.10657 -0.03462 -0.00031 -3.14149 -3.10582 0.03527 0.00074 -3.14137 -0.00160 3.13802 3.13959 -0.00398 0.00075 -3.14013 -3.14034 0.00197 -3.14102 0.00316 0.00255 -3.13646 3.14143 -0.00274 -0.00087 3.13814 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000002 0.000542 0.000109 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.166930e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 2 3 3 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 17 18 18 19 19 20 20 21 21 22 23 6 35 4 12 17 22 17 22 7 8 12 9 11 24 10 13 25 10 26 27 28 29 14 15 30 31 32 16 33 34 36 37 38 39 40 41 18 19 42 20 43 21 44 23 45 23 46 47 1.7715 1.4427 0.9658 1.3622 1.4588 1.3435 1.3217 1.3281 1.3622 1.5437 1.5479 1.5429 1.5433 1.5461 1.0959 1.5483 1.537 1.0936 1.5513 1.0911 1.0916 1.0916 1.0931 1.5353 1.5369 1.0963 1.0896 1.0901 1.511 1.0944 1.0938 1.0947 1.0901 1.0942 1.0952 1.0944 1.0945 1.4006 1.3982 1.0781 1.3929 1.0845 1.3953 1.0844 1.3915 1.0828 1.3895 1.0828 1.0789 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 108.7403 122.3989 109.3745 128.0871 102.737 102.5846 108.4648 111.21 105.8457 101.6997 114.7123 114.8795 103.3384 118.4728 103.9572 117.2972 106.5113 105.9928 104.0939 115.4633 106.2775 114.2996 108.684 107.6036 105.3727 110.4137 111.3212 109.953 112.6271 107.1891 106.2206 110.7502 110.0694 112.3787 110.6278 106.8338 115.3853 109.6056 107.1651 109.8177 107.4345 107.0631 114.9005 107.408 107.5322 108.8565 109.9222 107.9932 111.798 109.52 109.6134 109.1416 109.1138 107.556 109.7482 112.18 111.2693 108.1036 107.3081 108.057 110.856 110.9519 111.283 107.687 107.8992 108.0166 120.4099 121.2965 118.2629 110.509 122.7496 126.7396 121.3683 119.5866 119.0451 121.3606 119.6227 119.0167 118.7544 120.6946 120.5509 118.7518 120.6468 120.6014 114.7935 121.7597 123.4454 119.1995 119.2985 121.5018 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -172.4614 -61.4284 63.9698 -176.3623 -0.3365 89.0212 -149.7158 -33.7042 -86.2137 35.0493 151.0609 0.418 179.9531 176.1541 -4.3108 0.1562 -179.4219 -0.2986 -179.8107 0.0829 179.653 73.8899 -57.774 -175.0162 -43.411 -175.075 67.6828 -168.0395 60.2965 -56.9457 -75.5554 50.5651 169.7744 39.7414 165.8619 -74.9288 164.2579 -69.6216 49.5877 175.64 55.1707 -62.9274 56.099 -64.3703 177.5316 -61.2548 178.2759 60.1777 30.4856 -88.1965 152.8723 162.8402 44.1582 -74.773 -78.712 162.6059 43.6747 79.3987 -156.0338 -40.1832 -45.7166 78.8509 -165.2985 -164.4417 -39.8742 75.9763 -21.1408 -143.4328 98.6546 -147.9911 89.7168 -28.1957 91.8119 -30.4802 -148.3927 176.3412 55.2453 -62.5345 -62.9328 175.9713 58.1915 57.8653 -63.2305 178.9897 -5.7211 115.5317 -125.1522 113.2685 -125.4787 -6.1626 -127.2634 -6.0106 113.3055 -174.8674 -54.6757 66.5156 60.6756 -179.1327 -57.9414 -55.4337 64.758 -174.0507 -62.4785 177.9166 57.6126 65.2628 -54.3421 -174.6461 -178.3937 62.0013 -58.3027 -75.9294 102.0203 45.3856 -136.6647 162.6571 -19.3932 177.993 -1.984 -0.018 -179.995 -177.95 2.0209 0.0425 -179.9866 -0.0913 179.7952 179.8858 -0.2276 0.0432 -179.9157 -179.9279 0.1132 -179.9666 0.1812 0.1467 -179.7055 179.9904 -0.1575 -0.0507 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3 -0.0584621817 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 8.830393 0.000000 8.704014 3.691089 0.000000 7.792874 4.497730 1.336283 0.000000 9.422519 5.718240 2.176027 2.243256 0.000000 8.236698 1.414333 2.516940 3.291016 4.430563 0.000000 8.842483 2.396856 3.085259 3.994079 4.420006 1.534997 0.000000 6.714946 2.435049 3.084262 3.253310 4.756899 1.538556 2.377711 0.000000 8.187120 2.926419 4.343994 4.973023 5.587289 2.420084 1.538607 2.452240 0.000000 6.768238 2.916873 4.349972 4.622200 5.782877 2.409256 2.456617 1.532953 1.542237 0.000000 10.377963 2.996924 3.805848 4.975217 4.929970 2.639229 1.538079 3.841525 2.618523 3.853225 0.000000 8.839221 2.368605 1.444528 2.437729 3.578726 1.536905 2.582169 2.588679 3.832402 3.827875 3.239568 0.000000 6.021142 2.960642 3.826019 3.666765 5.627307 2.589911 3.803582 1.527652 3.813056 2.572722 5.158662 3.224282 0.000000 11.056951 3.114192 5.096578 6.258442 6.421045 3.411894 2.593664 4.590491 3.076824 4.315230 1.526148 4.219550 5.731336 0.000000 11.004547 4.473828 4.527796 5.620900 5.000755 3.894254 2.503992 4.847538 3.271722 4.682585 1.527766 4.384571 6.299147 2.492737 0.000000 4.519231 4.389471 4.819314 4.309573 6.272954 3.904789 4.870123 2.506114 4.580618 3.113567 6.341764 4.536773 1.502190 6.963853 7.310523 0.000000 9.603743 4.599305 1.332851 2.179393 1.311499 3.411434 3.424908 4.085814 4.774543 5.112166 3.788195 2.496869 5.047557 5.232980 4.087540 5.960855 0.000000 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4.045262 3.562854 3.653548 4.779780 4.444172 3.351440 3.932695 2.861874 2.409037 2.694190 2.170579 0.000000 12.204137 4.019064 5.633641 6.933978 6.744498 4.337517 3.531868 5.644907 4.152088 5.488897 2.165944 4.861250 6.756674 1.094652 2.753153 8.043999 5.520818 8.873459 8.634795 10.104142 9.894875 7.446542 10.549391 4.279597 6.162281 3.734595 4.520122 6.338974 5.801283 2.433518 4.236184 5.697908 7.045471 6.596014 4.880275 0.000000 10.894834 2.448220 5.052979 6.241765 6.634856 3.171915 2.854848 4.412974 3.305297 4.324658 2.193033 3.953670 5.298929 1.090127 3.481292 6.624058 5.366125 7.597353 7.138452 8.843705 8.450608 7.023987 9.203324 3.874810 5.153030 2.748617 4.039184 5.320338 4.437434 2.527792 3.531739 4.598155 5.634026 4.981860 3.264970 1.768685 0.000000 11.007467 3.651946 5.753492 6.889645 6.939148 3.932464 2.930911 4.870433 2.881018 4.285036 2.184822 4.964940 6.028220 1.094213 2.753940 7.128122 5.809416 8.039471 7.517184 9.152647 8.694373 7.464443 9.428702 3.791055 5.476153 2.238070 3.162352 5.062058 4.493512 3.060429 4.704036 5.788709 6.570795 5.826186 4.573255 1.763028 1.767808 0.000000 10.837858 4.881322 5.194175 6.203377 5.553276 4.315431 2.787904 5.021281 3.022887 4.494801 2.181807 5.089757 6.510775 2.808263 1.095217 7.387434 4.752537 7.901563 7.992638 8.902198 8.985193 6.328274 9.386065 2.839514 5.108337 3.259957 2.587700 4.849185 5.204073 3.057157 4.990830 6.133973 6.997560 6.739813 5.827854 3.177987 3.803759 2.602928 0.000000 12.155652 5.200980 5.217173 6.418985 5.493150 4.771855 3.482694 5.868501 4.277324 5.709936 2.182388 5.107081 7.282474 2.721476 1.094389 8.372630 4.567752 8.871018 9.128115 10.000170 10.232685 6.489086 10.614351 3.578031 5.958329 4.402614 4.156350 6.236437 6.400870 2.489894 4.656062 6.164670 7.553146 7.482614 6.121242 2.506600 3.745727 3.024819 1.767906 0.000000 10.862872 4.946398 4.030518 5.048331 3.984882 4.058088 2.754528 4.888560 3.688075 4.878427 2.186630 4.311085 6.372854 3.476441 1.094508 7.304887 3.263327 7.585340 8.179264 8.651508 9.183115 4.956817 9.378845 2.323182 4.699888 4.244956 3.475524 5.215045 5.780168 2.470707 4.172914 5.399127 6.612044 6.807157 5.801863 3.735172 4.341092 3.787889 1.770393 1.771041 0.000000 10.642790 4.598687 2.129419 3.234512 2.153846 3.571604 3.237542 4.564960 4.706394 5.343419 3.058026 2.837924 5.720085 4.469614 3.223930 6.791859 1.078105 6.876205 7.966713 8.082058 9.038587 3.156439 9.069893 2.717667 4.210631 5.372337 4.981566 5.807851 6.250810 2.401197 2.625008 3.770784 5.518307 6.297991 5.151541 4.731537 4.863111 5.237347 4.158773 3.665205 2.591383 0.000000 4.875688 5.341939 4.232088 3.289838 5.219369 4.410327 5.318187 3.210069 5.464155 4.230000 6.754054 4.480796 2.725027 7.748185 7.526304 2.153536 5.250906 1.084539 3.388134 2.140841 3.872384 4.061221 3.376761 4.989439 2.647347 6.274928 5.957304 4.057360 4.681612 6.806599 5.564509 4.180325 2.581098 3.747014 5.089165 8.695405 7.530776 8.042583 7.720021 8.536801 7.168446 6.177392 0.000000 4.877148 4.760390 6.592786 6.463773 8.252002 4.835772 5.641253 3.632958 4.866659 3.445311 6.998119 5.883660 2.741679 7.188725 8.042749 2.151760 7.689260 3.388659 1.084445 3.872433 2.142583 7.519322 3.376435 6.039501 4.271703 4.994304 5.529457 3.559461 2.727947 7.458120 6.727710 5.639475 3.621713 2.395638 4.434840 8.256935 6.682962 7.085103 7.887045 9.009263 8.253934 8.190502 4.289622 0.000000 2.872501 7.519123 6.583134 5.548981 7.170170 6.646204 7.347265 5.236450 7.132892 5.755476 8.857091 6.914110 4.683309 9.815560 9.460620 3.417272 7.442562 2.156944 3.870816 1.082808 3.405981 5.994379 2.154186 6.955649 4.700880 7.933286 7.406148 5.194644 6.043288 9.059981 8.002775 6.641238 4.796960 5.514570 7.267306 10.819248 9.646079 9.930648 9.459817 10.524435 9.066937 8.384777 2.472225 4.955221 0.000000 2.873768 7.117334 8.303543 7.862387 9.609714 6.936565 7.584474 5.506326 6.684454 5.204094 9.044636 7.898257 4.693671 9.379058 9.876576 3.416577 9.327874 3.870684 2.158589 3.406643 1.082818 8.721376 2.152945 7.744510 5.775611 6.961735 7.064636 4.813710 4.691465 9.560079 8.853335 7.647039 5.430451 4.701118 6.824965 10.469169 8.998452 9.170266 9.595905 10.911321 9.948376 9.964272 4.955191 2.473304 4.298632 0.000000 8.432687 6.601228 3.136994 2.100523 2.154022 5.271314 5.604474 5.069477 6.526156 6.177115 6.452191 4.492646 5.597525 7.897358 6.680143 5.877091 3.141631 5.100010 7.206430 5.887858 7.801459 1.078927 7.209490 4.747716 4.091966 7.518319 6.735193 6.102179 7.106120 6.120888 5.170547 4.680053 5.150113 6.621877 6.705814 8.499767 8.058517 8.450792 7.207762 7.451157 5.849050 4.170055 4.080548 7.934017 5.674793 8.865457 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3966500 0.1207129 0.1038593 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= 675 671 675 675 675 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 2097.5424194913 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 -0.0580063174 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2098.1928412494 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 -0.0581054460 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2098.9296456822 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 -0.0583004780 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2099.0524724429 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 -0.0582175258 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2099.2716483214 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 -0.0582480269 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2099.4918016976 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 -0.0582749960 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2099.5328348730 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 -0.0582743012 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2099.3428152342 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 -0.0582673674 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2099.2938902152 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 -0.0582735825 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2099.3599537136 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 -0.0582806166 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2099.3278981541 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 -0.0582778415 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2099.2897334246 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 -0.0582745546 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2099.2850772812 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 -0.0582749623 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2099.2716662766 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 -0.0582745543 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 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= 1.02D-06 NBF= 658 NBsUse= 657 1.00D-06 EigRej= 6.62D-07 NBFU= 657 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 671 671 671 671 671 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1399.75160085151 -1400.01561177210 -0.264010920592 -1400.36133222381 -0.345720451716 -1400.37991180231 -0.018579578496 -1400.39023050372 -0.010318701413 -1400.39062824951 -0.000397745784 -1400.39068165885 -0.000053409338 -1400.39068460606 -0.000002947215 -1400.39068481693 -0.000000210868 -1400.39068485745 -0.000000040526 -1400.39068485931 -0.000000001858 -1400.39068485947 -0.000000000153 -1400.39068485938 0.000000000086 -1400.39068485951 -0.000000000128 -1400.39068486 14 1.395749043472e+03 -7.511873048521e+03 2.599227474547e+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. 1.30444858e+00 -8.70397898e-01 1.24957161e+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 0.013106780 0.004734890 -0.007183465 -0.007668324 0.008132244 0.010114047 -0.010524911 0.004038748 0.004775150 0.016008001 0.007204627 0.005836589 -0.000023036 -0.012090564 -0.009821495 0.004820549 -0.008764979 -0.007145185 -0.000963435 -0.002851765 -0.003237564 0.003723409 -0.000427086 -0.000165706 -0.002454220 0.003336130 -0.004223870 0.001637494 0.004439271 -0.002973972 -0.000521330 -0.003399804 0.001882883 -0.003218672 0.000884920 0.008333284 0.001047699 -0.000034596 0.004503493 -0.003306289 0.002974519 0.002058338 -0.001487793 -0.002713909 -0.003950445 -0.001077690 -0.000368268 0.001969064 -0.018134560 -0.001088105 0.000777449 -0.000450242 -0.005131298 0.000443272 -0.002869114 0.003760332 0.001563297 0.002788169 -0.004119365 -0.001453936 0.000065729 0.005210037 -0.000292456 0.015412377 -0.006572284 -0.006844374 -0.006711908 -0.002433367 0.003474639 -0.000004169 -0.000093679 0.001515316 -0.000876069 -0.000424949 0.000849521 -0.000139659 0.000142509 0.000730969 -0.000336842 -0.000385606 -0.001074622 0.001139927 0.000106207 -0.000771930 0.000107105 0.000291021 0.001025042 0.001072660 0.000066589 0.000048510 -0.000665398 0.000922847 -0.001223314 0.000540634 0.001573290 -0.000490789 -0.000308757 -0.000795961 -0.000030272 -0.001194798 0.000353283 -0.000218247 0.000595473 0.000906163 0.001732861 -0.001813349 -0.001279196 0.000221002 0.001460010 0.000737033 0.001472897 0.000237878 0.000967176 -0.001365573 0.000157576 0.001829706 -0.000888661 -0.002073152 -0.000415253 0.000512237 0.001551706 -0.001200394 0.000064186 0.000092224 0.001438541 0.000087429 -0.000153517 -0.000515211 0.000039140 -0.001016072 0.000427523 0.000420279 0.001133023 -0.000266544 -0.000577191 0.000746380 0.001027306 -0.000402929 0.000548505 -0.000132726 -0.000114897 0.018134560 0.004221575 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1400.39459388448 -1400.39459480008 -0.000000915607 -1400.39459480389 -0.000000003810 -1400.39459481096 -0.000000007064 -1400.39459481127 -0.000000000311 -1400.39459481137 -0.000000000105 -1400.39459481120 0.000000000170 -1400.39459481 7 1.395096163258e+03 -7.476704235504e+03 2.581991989121e+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) PT162386.400S Fri Sep 3 19:15:50 2021 1.23036055e+00 -9.26331824e-01 1.23182669e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1400.3945948 6.458E-9 3.685E-6 -4.9798337,-3.76264,8.7424737,-3.7211803,0.4657242,-1.9480073 C01 [X(C18H24Cl1N3O1)] -1.4375351 0.2924216 1.3180506 -0.000007290 -0.000001249 0.000000017 -0.000002622 0.000004522 0.000007086 -0.000002760 0.000003087 0.000013804 0.000007806 0.000003176 -0.000004155 0.000001433 -0.000003742 -0.000005441 0.000010395 -0.000013033 0.000000517 -0.000004602 -0.000003786 -0.000002120 0.000002161 0.000000721 0.000007181 -0.000000954 0.000001738 -0.000000063 -0.000001987 0.000001917 -0.000000762 -0.000002661 0.000000985 -0.000000159 0.000000478 0.000007022 -0.000013922 -0.000002332 -0.000001553 -0.000004293 0.000003230 -0.000003620 0.000000718 0.000001209 0.000002761 0.000007757 0.000000876 -0.000002544 -0.000001325 -0.000008843 0.000003279 -0.000006260 0.000001479 -0.000000899 -0.000002534 -0.000001233 0.000002422 -0.000001192 -0.000005033 0.000001835 -0.000000389 -0.000004065 -0.000001812 0.000000445 0.000003801 -0.000002552 -0.000001315 0.000012835 0.000005011 -0.000010258 -0.000000583 -0.000000342 0.000001689 -0.000000680 -0.000001060 -0.000002383 -0.000001367 -0.000000163 0.000002318 -0.000000572 -0.000000018 0.000000960 -0.000000646 -0.000000123 -0.000000864 -0.000000515 0.000000077 0.000000638 0.000000385 -0.000000709 0.000001892 0.000001072 -0.000000671 0.000004139 0.000001402 -0.000000599 0.000002724 0.000000800 0.000000081 -0.000000148 0.000001189 0.000000493 0.000001123 0.000002380 -0.000000792 0.000001023 -0.000001022 -0.000000924 0.000004299 0.000000725 0.000000335 0.000003260 -0.000001213 0.000001073 0.000002833 -0.000001431 -0.000000015 0.000000894 -0.000001887 -0.000000599 0.000001707 -0.000000548 -0.000001101 0.000000611 0.000001328 -0.000001400 0.000001449 0.000000392 0.000000407 -0.000002688 0.000000668 0.000000771 -0.000001040 -0.000000308 -0.000000445 -0.000003667 -0.000001142 0.000001628 -0.000001949 0.000000250 0.000000409 -0.000002154 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-DEPAZ20 PAULAPLA Optimization ipconazole_RSR CONF236 water 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 CONF236 water 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/water/CONF236/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 1.7715 1.4427 0.9658 1.3622 1.4588 1.3435 1.3217 1.3281 1.3622 1.5437 1.5479 1.5429 1.5433 1.5461 1.0959 1.5483 1.537 1.0936 1.5513 1.0911 1.0916 1.0916 1.0931 1.5353 1.5369 1.0963 1.0896 1.0901 1.511 1.0944 1.0938 1.0947 1.0901 1.0942 1.0952 1.0944 1.0945 1.4006 1.3982 1.0781 1.3929 1.0845 1.3953 1.0844 1.3915 1.0828 1.3895 1.0828 1.0789 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 21 108.7403 122.3989 109.3745 128.0871 102.737 102.5846 108.4648 111.21 105.8457 101.6997 114.7123 114.8795 103.3384 118.4728 103.9572 117.2972 106.5113 105.9928 104.0939 115.4633 106.2775 114.2996 108.684 107.6036 105.3727 110.4137 111.3212 109.953 112.6271 107.1891 106.2206 110.7502 110.0694 112.3787 110.6278 106.8338 115.3853 109.6056 107.1651 109.8177 107.4345 107.0631 114.9005 107.408 107.5322 108.8565 109.9222 107.9932 111.798 109.52 109.6134 109.1416 109.1138 107.556 109.7482 112.18 111.2693 108.1036 107.3081 108.057 110.856 110.9519 111.283 107.687 107.8992 108.0166 120.4099 121.2965 118.2629 110.509 122.7496 126.7396 121.3683 119.5866 119.0451 121.3606 119.6227 119.0167 118.7544 120.6946 120.5509 118.7518 120.6468 120.6014 114.7935 121.7597 123.4454 119.1995 119.2985 121.5018 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -172.4614 -61.4284 63.9698 -176.3623 -0.3365 89.0212 -149.7158 -33.7042 -86.2137 35.0493 151.0609 0.418 179.9531 176.1541 -4.3108 0.1562 -179.4219 -0.2986 -179.8107 0.0829 179.653 73.8899 -57.774 -175.0162 -43.411 -175.075 67.6828 -168.0395 60.2965 -56.9457 -75.5554 50.5651 169.7744 39.7414 165.8619 -74.9288 164.2579 -69.6216 49.5877 175.64 55.1707 -62.9274 56.099 -64.3703 177.5316 -61.2548 178.2759 60.1777 30.4856 -88.1965 152.8723 162.8402 44.1582 -74.773 -78.712 162.6059 43.6747 79.3987 -156.0338 -40.1832 -45.7166 78.8509 -165.2985 -164.4417 -39.8742 75.9763 -21.1408 -143.4328 98.6546 -147.9911 89.7168 -28.1957 91.8119 -30.4802 -148.3927 176.3412 55.2453 -62.5345 -62.9328 175.9713 58.1915 57.8653 -63.2305 178.9897 -5.7211 115.5317 -125.1522 113.2685 -125.4787 -6.1626 -127.2634 -6.0106 113.3055 -174.8674 -54.6757 66.5156 60.6756 -179.1327 -57.9414 -55.4337 64.758 -174.0507 -62.4785 177.9166 57.6126 65.2628 -54.3421 -174.6461 -178.3937 62.0013 -58.3027 -75.9294 102.0203 45.3856 -136.6647 162.6571 -19.3932 177.993 -1.984 -0.018 -179.995 -177.95 2.0209 0.0425 -179.9866 -0.0913 179.7952 179.8858 -0.2276 0.0432 -179.9157 -179.9279 0.1132 -179.9666 0.1812 0.1467 -179.7055 179.9904 -0.1575 -0.0507 179.8014 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00055 0.00111 0.00195 0.00308 0.00319 0.00386 0.00428 0.00450 0.00653 0.00834 0.00974 0.01595 0.01726 0.01755 0.01901 0.01991 0.02029 0.02233 0.02438 0.02533 0.02651 0.02873 0.02891 0.03547 0.03672 0.03762 0.03838 0.03961 0.04082 0.04115 0.04244 0.04303 0.04318 0.04429 0.04467 0.04551 0.04587 0.04650 0.04771 0.04881 0.04970 0.05126 0.05325 0.05627 0.05761 0.06174 0.06313 0.06581 0.07254 0.07286 0.07956 0.08493 0.09009 0.09392 0.11120 0.11178 0.11423 0.11712 0.11782 0.11794 0.11972 0.12068 0.12327 0.12510 0.12929 0.13427 0.14022 0.14256 0.14754 0.14953 0.15701 0.16525 0.16940 0.17915 0.18120 0.18426 0.18773 0.19031 0.19265 0.19752 0.20211 0.20460 0.21642 0.22024 0.22536 0.22745 0.24611 0.24756 0.25404 0.26153 0.27022 0.27272 0.27981 0.28574 0.28970 0.29270 0.29940 0.31402 0.31542 0.32343 0.32624 0.32717 0.32794 0.32811 0.32876 0.32978 0.33115 0.33273 0.33459 0.33531 0.33701 0.33827 0.33963 0.34096 0.34171 0.34752 0.34861 0.35484 0.35592 0.35741 0.36007 0.36148 0.37119 0.37467 0.39157 0.40750 0.41370 0.41681 0.42148 0.46060 0.46207 0.48925 0.50104 0.51702 0.55114 Angle between quadratic step and forces= 75.44 degrees. 1 2 0.00015004 0.00000001 0.00000001 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 3.34765 2.72624 1.82505 2.57428 2.75672 2.53885 2.49767 2.50970 2.57423 2.91722 2.92512 2.91570 2.91636 2.92173 2.07101 2.92585 2.90460 2.06655 2.93160 2.06179 2.06290 2.06280 2.06566 2.90139 2.90441 2.07170 2.05898 2.06006 2.85535 2.06804 2.06707 2.06859 2.06004 2.06776 2.06966 2.06809 2.06832 2.64667 2.64228 2.03732 2.63218 2.04948 2.63666 2.04930 2.62957 2.04621 2.62583 2.04623 2.03888 1.89788 2.13626 1.90894 2.23554 1.79310 1.79044 1.89307 1.94098 1.84736 1.77500 2.00211 2.00503 1.80360 2.06774 1.81439 2.04722 1.85897 1.84992 1.81678 2.01522 1.85489 1.99490 1.89689 1.87804 1.83910 1.92708 1.94292 1.91904 1.96571 1.87080 1.85390 1.93296 1.92107 1.96138 1.93082 1.86460 2.01385 1.91298 1.87038 1.91668 1.87509 1.86860 2.00539 1.87462 1.87679 1.89990 1.91850 1.88484 1.95124 1.91149 1.91311 1.90488 1.90439 1.87721 1.91547 1.95791 1.94202 1.88676 1.87288 1.88595 1.93480 1.93648 1.94226 1.87949 1.88320 1.88525 2.10155 2.11702 2.06408 1.92875 2.14238 2.21202 2.11828 2.08718 2.07773 2.11814 2.08781 2.07723 2.07266 2.10652 2.10401 2.07261 2.10568 2.10489 2.00352 2.12511 2.15453 2.08042 2.08215 2.12061 -3.01002 -1.07213 1.11648 -3.07810 -0.00587 1.55371 -2.61303 -0.58825 -1.50471 0.61173 2.63651 0.00730 3.14077 3.07447 -0.07524 0.00273 -3.13150 -0.00521 -3.13829 0.00145 3.13554 1.28962 -1.00835 -3.05461 -0.75766 -3.05563 1.18129 -2.93284 1.05237 -0.99389 -1.31869 0.88253 2.96312 0.69362 2.89484 -1.30775 2.86684 -1.21513 0.86547 3.06550 0.96291 -1.09829 0.97911 -1.12347 3.09851 -1.06910 3.11150 1.05030 0.53207 -1.53932 2.66813 2.84210 0.77071 -1.30503 -1.37378 2.83801 0.76227 1.38577 -2.72330 -0.70133 -0.79791 1.37621 -2.88500 -2.87005 -0.69594 1.32604 -0.36898 -2.50338 1.72185 -2.58293 1.56585 -0.49211 1.60242 -0.53198 -2.58994 3.07773 0.96421 -1.09143 -1.09838 3.07128 1.01563 1.00994 -1.10358 3.12396 -0.09985 2.01641 -2.18432 1.97691 -2.19002 -0.10756 -2.22117 -0.10490 1.97755 -3.05201 -0.95427 1.16092 1.05899 -3.12645 -1.01127 -0.96750 1.13024 -3.03776 -1.09046 3.10523 1.00553 1.13905 -0.94845 -3.04815 -3.11356 1.08213 -1.01757 -1.32522 1.78059 0.79213 -2.38525 2.83890 -0.33847 3.10656 -0.03463 -0.00031 -3.14151 -3.10581 0.03527 0.00074 -3.14136 -0.00159 3.13802 3.13960 -0.00397 0.00075 -3.14012 -3.14034 0.00197 -3.14101 0.00316 0.00256 -3.13645 3.14143 -0.00275 -0.00088 3.13813 -0.00001 0.00001 0.00000 0.00001 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -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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0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00002 -0.00002 -0.00000 0.00002 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00002 0.00001 -0.00003 -0.00000 0.00001 0.00000 0.00016 -0.00005 -0.00007 -0.00004 -0.00008 0.00017 0.00021 0.00016 0.00005 -0.00001 -0.00017 -0.00023 0.00003 0.00002 -0.00002 0.00004 -0.00001 0.00000 0.00005 0.00006 0.00005 0.00005 0.00006 0.00005 0.00004 0.00005 0.00004 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00002 0.00002 -0.00000 0.00003 0.00003 0.00000 0.00004 0.00001 -0.00001 0.00002 -0.00007 -0.00008 -0.00008 -0.00008 -0.00009 -0.00009 -0.00007 -0.00008 -0.00008 0.00010 0.00010 0.00010 0.00010 0.00010 0.00010 0.00009 0.00009 0.00009 -0.00003 -0.00003 -0.00003 -0.00004 -0.00004 -0.00004 -0.00005 -0.00004 -0.00005 -0.00007 -0.00007 -0.00006 -0.00005 -0.00006 -0.00005 -0.00006 -0.00007 -0.00006 0.00006 0.00005 0.00006 0.00006 0.00006 0.00006 0.00007 0.00006 0.00007 0.00016 0.00016 0.00015 0.00017 0.00016 0.00016 0.00016 0.00016 0.00015 0.00009 0.00009 0.00008 0.00008 0.00008 0.00008 0.00009 0.00009 0.00008 -0.00012 -0.00013 -0.00011 -0.00012 -0.00013 -0.00014 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00005 0.00004 0.00000 0.00002 -0.00001 0.00002 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00004 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 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 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00004 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00002 -0.00002 -0.00000 0.00002 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00002 0.00001 -0.00003 -0.00000 0.00001 0.00000 0.00016 -0.00005 -0.00007 -0.00004 -0.00008 0.00017 0.00021 0.00016 0.00005 -0.00001 -0.00017 -0.00023 0.00003 0.00002 -0.00002 0.00004 -0.00001 0.00000 0.00005 0.00006 0.00005 0.00005 0.00006 0.00005 0.00004 0.00005 0.00004 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00002 0.00002 -0.00000 0.00003 0.00003 0.00000 0.00004 0.00001 -0.00001 0.00002 -0.00007 -0.00008 -0.00008 -0.00008 -0.00009 -0.00009 -0.00007 -0.00008 -0.00008 0.00010 0.00010 0.00010 0.00010 0.00010 0.00010 0.00009 0.00009 0.00009 -0.00003 -0.00003 -0.00003 -0.00004 -0.00004 -0.00004 -0.00005 -0.00004 -0.00005 -0.00007 -0.00007 -0.00006 -0.00005 -0.00006 -0.00005 -0.00006 -0.00007 -0.00006 0.00006 0.00005 0.00006 0.00006 0.00006 0.00006 0.00007 0.00006 0.00007 0.00016 0.00016 0.00015 0.00017 0.00016 0.00016 0.00016 0.00016 0.00015 0.00009 0.00009 0.00008 0.00008 0.00008 0.00008 0.00009 0.00009 0.00008 -0.00012 -0.00013 -0.00011 -0.00012 -0.00013 -0.00014 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 3.34760 2.72628 1.82505 2.57430 2.75671 2.53887 2.49767 2.50971 2.57424 2.91724 2.92511 2.91566 2.91637 2.92173 2.07101 2.92586 2.90459 2.06656 2.93160 2.06179 2.06290 2.06280 2.06566 2.90138 2.90440 2.07170 2.05899 2.06007 2.85536 2.06804 2.06707 2.06860 2.06004 2.06777 2.06966 2.06810 2.06833 2.64666 2.64229 2.03732 2.63218 2.04948 2.63666 2.04930 2.62957 2.04621 2.62584 2.04623 2.03888 1.89786 2.13626 1.90894 2.23553 1.79310 1.79044 1.89307 1.94097 1.84735 1.77501 2.00211 2.00503 1.80360 2.06774 1.81439 2.04721 1.85898 1.84993 1.81679 2.01522 1.85488 1.99491 1.89688 1.87805 1.83911 1.92708 1.94291 1.91905 1.96570 1.87081 1.85390 1.93295 1.92107 1.96138 1.93082 1.86461 2.01385 1.91297 1.87038 1.91668 1.87509 1.86861 2.00539 1.87463 1.87679 1.89992 1.91851 1.88480 1.95125 1.91149 1.91312 1.90488 1.90439 1.87719 1.91547 1.95792 1.94202 1.88676 1.87288 1.88594 1.93481 1.93649 1.94226 1.87948 1.88319 1.88524 2.10156 2.11702 2.06407 1.92874 2.14238 2.21202 2.11827 2.08718 2.07773 2.11814 2.08782 2.07722 2.07267 2.10650 2.10401 2.07263 2.10567 2.10489 2.00353 2.12511 2.15453 2.08044 2.08217 2.12058 -3.01002 -1.07212 1.11648 -3.07794 -0.00592 1.55364 -2.61308 -0.58833 -1.50454 0.61193 2.63667 0.00734 3.14076 3.07429 -0.07547 0.00276 -3.13148 -0.00524 -3.13825 0.00144 3.13554 1.28967 -1.00829 -3.05456 -0.75761 -3.05558 1.18134 -2.93280 1.05242 -0.99385 -1.31870 0.88252 2.96313 0.69361 2.89484 -1.30774 2.86684 -1.21512 0.86549 3.06552 0.96291 -1.09826 0.97914 -1.12347 3.09855 -1.06909 3.11149 1.05032 0.53200 -1.53940 2.66804 2.84202 0.77062 -1.30512 -1.37385 2.83793 0.76219 1.38587 -2.72321 -0.70123 -0.79781 1.37630 -2.88491 -2.86996 -0.69585 1.32613 -0.36901 -2.50340 1.72182 -2.58298 1.56581 -0.49215 1.60237 -0.53202 -2.58999 3.07767 0.96414 -1.09150 -1.09844 3.07122 1.01558 1.00988 -1.10365 3.12390 -0.09979 2.01646 -2.18426 1.97697 -2.18996 -0.10749 -2.22110 -0.10484 1.97762 -3.05185 -0.95411 1.16107 1.05915 -3.12629 -1.01111 -0.96734 1.13040 -3.03761 -1.09036 3.10532 1.00561 1.13914 -0.94837 -3.04807 -3.11347 1.08222 -1.01749 -1.32534 1.78046 0.79201 -2.38537 2.83877 -0.33861 3.10657 -0.03462 -0.00031 -3.14150 -3.10582 0.03527 0.00073 -3.14136 -0.00160 3.13802 3.13960 -0.00397 0.00075 -3.14013 -3.14034 0.00197 -3.14102 0.00316 0.00255 -3.13646 3.14143 -0.00274 -0.00087 3.13814 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000002 0.000605 0.000150 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.126967e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 2 3 3 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 17 18 18 19 19 20 20 21 21 22 23 6 35 4 12 17 22 17 22 7 8 12 9 11 24 10 13 25 10 26 27 28 29 14 15 30 31 32 16 33 34 36 37 38 39 40 41 18 19 42 20 43 21 44 23 45 23 46 47 1.7715 1.4427 0.9658 1.3622 1.4588 1.3435 1.3217 1.3281 1.3622 1.5437 1.5479 1.5429 1.5433 1.5461 1.0959 1.5483 1.537 1.0936 1.5513 1.0911 1.0916 1.0916 1.0931 1.5353 1.5369 1.0963 1.0896 1.0901 1.511 1.0944 1.0938 1.0947 1.0901 1.0942 1.0952 1.0944 1.0945 1.4006 1.3982 1.0781 1.3929 1.0845 1.3953 1.0844 1.3915 1.0828 1.3895 1.0828 1.0789 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 108.7403 122.3989 109.3745 128.0871 102.737 102.5846 108.4648 111.21 105.8457 101.6997 114.7123 114.8795 103.3384 118.4728 103.9572 117.2972 106.5113 105.9928 104.0939 115.4633 106.2775 114.2996 108.684 107.6036 105.3727 110.4137 111.3212 109.953 112.6271 107.1891 106.2206 110.7502 110.0694 112.3787 110.6278 106.8338 115.3853 109.6056 107.1651 109.8177 107.4345 107.0631 114.9005 107.408 107.5322 108.8565 109.9222 107.9932 111.798 109.52 109.6134 109.1416 109.1138 107.556 109.7482 112.18 111.2693 108.1036 107.3081 108.057 110.856 110.9519 111.283 107.687 107.8992 108.0166 120.4099 121.2965 118.2629 110.509 122.7496 126.7396 121.3683 119.5866 119.0451 121.3606 119.6227 119.0167 118.7544 120.6946 120.5509 118.7518 120.6468 120.6014 114.7935 121.7597 123.4454 119.1995 119.2985 121.5018 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -172.4614 -61.4284 63.9698 -176.3623 -0.3365 89.0212 -149.7158 -33.7042 -86.2137 35.0493 151.0609 0.418 179.9531 176.1541 -4.3108 0.1562 -179.4219 -0.2986 -179.8107 0.0829 179.653 73.8899 -57.774 -175.0162 -43.411 -175.075 67.6828 -168.0395 60.2965 -56.9457 -75.5554 50.5651 169.7744 39.7414 165.8619 -74.9288 164.2579 -69.6216 49.5877 175.64 55.1707 -62.9274 56.099 -64.3703 177.5316 -61.2548 178.2759 60.1777 30.4856 -88.1965 152.8723 162.8402 44.1582 -74.773 -78.712 162.6059 43.6747 79.3987 -156.0338 -40.1832 -45.7166 78.8509 -165.2985 -164.4417 -39.8742 75.9763 -21.1408 -143.4328 98.6546 -147.9911 89.7168 -28.1957 91.8119 -30.4802 -148.3927 176.3412 55.2453 -62.5345 -62.9328 175.9713 58.1915 57.8653 -63.2305 178.9897 -5.7211 115.5317 -125.1522 113.2685 -125.4787 -6.1626 -127.2634 -6.0106 113.3055 -174.8674 -54.6757 66.5156 60.6756 -179.1327 -57.9414 -55.4337 64.758 -174.0507 -62.4785 177.9166 57.6126 65.2628 -54.3421 -174.6461 -178.3937 62.0013 -58.3027 -75.9294 102.0203 45.3856 -136.6647 162.6571 -19.3932 177.993 -1.984 -0.018 -179.995 -177.95 2.0209 0.0425 -179.9866 -0.0913 179.7952 179.8858 -0.2276 0.0432 -179.9157 -179.9279 0.1132 -179.9666 0.1812 0.1467 -179.7055 179.9904 -0.1575 -0.0507 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2099.2716662766 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 -0.0582745543 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 8.881884 0.000000 8.914048 3.721148 0.000000 8.088398 4.588200 1.362249 0.000000 9.706397 5.744796 2.195231 2.261107 0.000000 8.300693 1.442665 2.530627 3.358976 4.437648 0.000000 8.901682 2.423862 3.082461 4.047521 4.382994 1.543727 0.000000 6.764883 2.468423 3.134083 3.367634 4.803815 1.547906 2.397545 0.000000 8.224728 2.922504 4.373517 5.077820 5.592380 2.421574 1.543271 2.479060 0.000000 6.747043 3.007244 4.372813 4.708589 5.759703 2.441400 2.461234 1.548294 1.551335 0.000000 10.445301 3.038323 3.747925 4.968363 4.812369 2.655052 1.546111 3.870665 2.638308 3.891946 0.000000 8.954721 2.382742 1.458795 2.472524 3.612824 1.542923 2.599083 2.605033 3.848837 3.858281 3.237978 0.000000 6.073339 2.969873 3.941521 3.861971 5.763683 2.608513 3.826064 1.537050 3.814971 2.591978 5.191058 3.271030 0.000000 11.127065 3.131051 5.037392 6.264067 6.309671 3.423181 2.604436 4.633273 3.102999 4.406888 1.535349 4.197133 5.758899 0.000000 11.068098 4.521730 4.484253 5.611514 4.865116 3.918668 2.519397 4.877540 3.298437 4.689028 1.536947 4.407167 6.337121 2.513871 0.000000 4.562928 4.405512 4.969156 4.551072 6.462904 3.933500 4.902636 2.523972 4.593396 3.104760 6.383465 4.602176 1.510988 7.003531 7.356474 0.000000 9.815759 4.595153 1.343502 2.207943 1.328076 3.392397 3.361000 4.103886 4.742889 5.071155 3.648945 2.520126 5.142726 5.094852 3.952152 6.097265 0.000000 4.027339 5.394652 4.983899 4.214364 6.104543 4.633166 5.515567 3.231945 5.370655 3.957486 7.018362 5.007938 2.527258 7.864386 7.830762 1.400555 6.028084 0.000000 4.029054 5.079573 6.256297 5.923756 7.754720 4.864174 5.691612 3.472726 5.037725 3.504679 7.150138 5.763020 2.536361 7.560074 8.112378 1.398237 7.348329 2.402334 0.000000 2.734898 6.700119 6.253516 5.379824 7.126335 5.948388 6.699564 4.481148 6.378943 4.924565 8.230194 6.377259 3.816401 9.072722 8.932994 2.435703 7.206610 1.392891 2.788017 0.000000 2.734626 6.448545 7.319478 6.816486 8.596788 6.133603 6.848216 4.661095 6.099753 4.566190 8.345618 6.993530 3.824258 8.809319 9.184733 2.435654 8.354439 2.787870 1.395262 2.426465 0.000000 8.642900 5.665222 2.096798 1.321708 1.362224 4.342246 4.657919 4.363211 5.709339 5.504059 5.429072 3.504167 5.039376 6.865374 5.733521 5.564896 2.099474 5.031617 6.909230 6.014740 7.670670 0.000000 1.771500 7.130856 7.297762 6.566996 8.301556 6.573703 7.270641 5.052206 6.680361 5.161799 8.810244 7.234368 4.301919 9.478287 9.539807 2.791429 8.272667 2.396084 2.396393 1.391506 1.389531 7.265291 0.000000 8.715401 3.321692 2.655469 3.480829 3.508539 2.097686 1.095933 2.589790 2.131693 2.803745 2.127255 2.736284 4.090210 3.482946 2.540141 4.983252 2.689946 5.322033 5.899202 6.443652 6.934039 3.846910 7.153013 0.000000 6.561936 3.367003 2.699511 2.639251 4.017790 2.130922 2.694388 1.093571 2.971136 2.162850 4.170186 2.724673 2.138951 5.208399 4.930753 2.720008 3.569605 2.923709 3.851834 4.125766 4.835904 3.473225 4.926560 2.414183 0.000000 8.804732 2.856213 5.133649 5.942682 6.502865 2.898861 2.178686 3.165119 1.091051 2.179959 2.801702 4.365243 4.269805 2.677244 3.594752 5.128141 5.536238 6.090407 5.385310 7.098616 6.498939 6.658424 7.258526 3.032612 3.874578 0.000000 8.423191 3.991537 4.926484 5.569214 5.757075 3.358935 2.190537 3.289039 1.091639 2.213910 3.034202 4.658685 4.675426 3.581869 3.164582 5.242563 5.061599 5.864555 5.624281 6.730369 6.520978 5.986345 7.009089 2.379595 3.513821 1.756711 0.000000 6.071032 4.071937 4.837354 4.947855 5.905695 3.332091 3.189594 2.187775 2.210806 1.091587 4.637018 4.603715 3.095577 5.278152 5.170175 3.110314 5.439337 3.701654 3.402045 4.430702 4.181866 5.578899 4.621348 3.211286 2.348485 2.957083 2.389261 0.000000 6.648453 3.087963 5.202648 5.533923 6.761142 3.010571 3.242746 2.180282 2.190053 1.093100 4.521278 4.466813 2.648396 4.708341 5.446823 3.079460 6.009376 4.205903 3.094686 5.093706 4.214651 6.443772 5.076795 3.790958 3.018087 2.311377 2.903482 1.754290 0.000000 10.862047 3.135139 3.267189 4.598495 4.375676 2.748815 2.143079 4.163068 3.521353 4.550618 1.096294 2.777056 5.353435 2.137236 2.133747 6.649318 3.109269 7.204887 7.556569 8.486750 8.792002 5.054658 9.186913 2.527472 4.385047 3.737398 4.011788 5.329152 5.192696 0.000000 10.021617 2.567906 2.065498 3.285222 3.941365 2.157414 2.869266 3.523234 4.263055 4.585348 2.950391 1.089565 4.217551 3.775048 4.161329 5.616767 2.688773 6.088563 6.713144 7.461678 7.986430 4.130163 8.291373 3.146156 3.730917 4.611026 5.054911 5.412782 5.140461 2.198683 0.000000 8.692334 2.647650 2.067512 2.598070 4.225478 2.171470 3.527213 2.858879 4.580252 4.284978 4.242285 1.090139 2.972488 5.028341 5.480096 4.307314 3.311462 4.711117 5.496359 6.096868 6.730012 3.820068 6.963034 3.711274 3.048613 5.031810 5.470080 5.025364 4.727515 3.770936 1.763342 0.000000 6.526019 3.218625 3.549528 3.341602 5.441922 2.822985 4.231381 2.164310 4.565801 3.522765 5.473530 2.930399 1.094360 6.133500 6.663631 2.136617 4.857216 2.724661 3.321648 4.077704 4.504385 4.611904 4.783649 4.409140 2.483988 5.051229 5.445265 4.032952 3.689816 5.415999 3.883032 2.324880 0.000000 6.526564 2.684735 4.661459 4.780886 6.624285 2.879231 4.104918 2.165121 3.942534 2.824661 5.327846 3.702710 1.093846 5.601895 6.600456 2.135879 5.856624 3.399565 2.627308 4.561194 4.014852 5.998500 4.783627 4.618536 3.048103 4.114566 4.902570 3.515533 2.481273 5.533881 4.472886 3.360378 1.765299 0.000000 8.611910 0.965773 3.951813 4.632803 6.096668 1.977187 3.265224 2.646930 3.695647 3.425578 3.961843 2.564259 2.613807 4.047913 5.445975 4.083352 5.011003 5.114007 4.759594 6.429217 6.150266 5.832638 6.848238 4.045262 3.562854 3.653548 4.779780 4.444172 3.351440 3.932695 2.861874 2.409037 2.694190 2.170579 0.000000 12.204137 4.019064 5.633641 6.933978 6.744498 4.337517 3.531868 5.644907 4.152088 5.488897 2.165944 4.861250 6.756674 1.094652 2.753153 8.043999 5.520818 8.873459 8.634795 10.104142 9.894875 7.446542 10.549391 4.279597 6.162281 3.734595 4.520122 6.338974 5.801283 2.433518 4.236184 5.697908 7.045471 6.596014 4.880275 0.000000 10.894834 2.448220 5.052979 6.241765 6.634856 3.171915 2.854848 4.412974 3.305297 4.324658 2.193033 3.953670 5.298929 1.090127 3.481292 6.624058 5.366125 7.597353 7.138452 8.843705 8.450608 7.023987 9.203324 3.874810 5.153030 2.748617 4.039184 5.320338 4.437434 2.527792 3.531739 4.598155 5.634026 4.981860 3.264970 1.768685 0.000000 11.007467 3.651946 5.753492 6.889645 6.939148 3.932464 2.930911 4.870433 2.881018 4.285036 2.184822 4.964940 6.028220 1.094213 2.753940 7.128122 5.809416 8.039471 7.517184 9.152647 8.694373 7.464443 9.428702 3.791055 5.476153 2.238070 3.162352 5.062058 4.493512 3.060429 4.704036 5.788709 6.570795 5.826186 4.573255 1.763028 1.767808 0.000000 10.837858 4.881322 5.194175 6.203377 5.553276 4.315431 2.787904 5.021281 3.022887 4.494801 2.181807 5.089757 6.510775 2.808263 1.095217 7.387434 4.752537 7.901563 7.992638 8.902198 8.985193 6.328274 9.386065 2.839514 5.108337 3.259957 2.587700 4.849185 5.204073 3.057157 4.990830 6.133973 6.997560 6.739813 5.827854 3.177987 3.803759 2.602928 0.000000 12.155652 5.200980 5.217173 6.418985 5.493150 4.771855 3.482694 5.868501 4.277324 5.709936 2.182388 5.107081 7.282474 2.721476 1.094389 8.372630 4.567752 8.871018 9.128115 10.000170 10.232685 6.489086 10.614351 3.578031 5.958329 4.402614 4.156350 6.236437 6.400870 2.489894 4.656062 6.164670 7.553146 7.482614 6.121242 2.506600 3.745727 3.024819 1.767906 0.000000 10.862872 4.946398 4.030518 5.048331 3.984882 4.058088 2.754528 4.888560 3.688075 4.878427 2.186630 4.311085 6.372854 3.476441 1.094508 7.304887 3.263327 7.585340 8.179264 8.651508 9.183115 4.956817 9.378845 2.323182 4.699888 4.244956 3.475524 5.215045 5.780168 2.470707 4.172914 5.399127 6.612044 6.807157 5.801863 3.735172 4.341092 3.787889 1.770393 1.771041 0.000000 10.642790 4.598687 2.129419 3.234512 2.153846 3.571604 3.237542 4.564960 4.706394 5.343419 3.058026 2.837924 5.720085 4.469614 3.223930 6.791859 1.078105 6.876205 7.966713 8.082058 9.038587 3.156439 9.069893 2.717667 4.210631 5.372337 4.981566 5.807851 6.250810 2.401197 2.625008 3.770784 5.518307 6.297991 5.151541 4.731537 4.863111 5.237347 4.158773 3.665205 2.591383 0.000000 4.875688 5.341939 4.232088 3.289838 5.219369 4.410327 5.318187 3.210069 5.464155 4.230000 6.754054 4.480796 2.725027 7.748185 7.526304 2.153536 5.250906 1.084539 3.388134 2.140841 3.872384 4.061221 3.376761 4.989439 2.647347 6.274928 5.957304 4.057360 4.681612 6.806599 5.564509 4.180325 2.581098 3.747014 5.089165 8.695405 7.530776 8.042583 7.720021 8.536801 7.168446 6.177392 0.000000 4.877148 4.760390 6.592786 6.463773 8.252002 4.835772 5.641253 3.632958 4.866659 3.445311 6.998119 5.883660 2.741679 7.188725 8.042749 2.151760 7.689260 3.388659 1.084445 3.872433 2.142583 7.519322 3.376435 6.039501 4.271703 4.994304 5.529457 3.559461 2.727947 7.458120 6.727710 5.639475 3.621713 2.395638 4.434840 8.256935 6.682962 7.085103 7.887045 9.009263 8.253934 8.190502 4.289622 0.000000 2.872501 7.519123 6.583134 5.548981 7.170170 6.646204 7.347265 5.236450 7.132892 5.755476 8.857091 6.914110 4.683309 9.815560 9.460620 3.417272 7.442562 2.156944 3.870816 1.082808 3.405981 5.994379 2.154186 6.955649 4.700880 7.933286 7.406148 5.194644 6.043288 9.059981 8.002775 6.641238 4.796960 5.514570 7.267306 10.819248 9.646079 9.930648 9.459817 10.524435 9.066937 8.384777 2.472225 4.955221 0.000000 2.873768 7.117334 8.303543 7.862387 9.609714 6.936565 7.584474 5.506326 6.684454 5.204094 9.044636 7.898257 4.693671 9.379058 9.876576 3.416577 9.327874 3.870684 2.158589 3.406643 1.082818 8.721376 2.152945 7.744510 5.775611 6.961735 7.064636 4.813710 4.691465 9.560079 8.853335 7.647039 5.430451 4.701118 6.824965 10.469169 8.998452 9.170266 9.595905 10.911321 9.948376 9.964272 4.955191 2.473304 4.298632 0.000000 8.432687 6.601228 3.136994 2.100523 2.154022 5.271314 5.604474 5.069477 6.526156 6.177115 6.452191 4.492646 5.597525 7.897358 6.680143 5.877091 3.141631 5.100010 7.206430 5.887858 7.801459 1.078927 7.209490 4.747716 4.091966 7.518319 6.735193 6.102179 7.106120 6.120888 5.170547 4.680053 5.150113 6.621877 6.705814 8.499767 8.058517 8.450792 7.207762 7.451157 5.849050 4.170055 4.080548 7.934017 5.674793 8.865457 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3966500 0.1207129 0.1038593 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= 1.02D-06 NBF= 658 NBsUse= 657 1.00D-06 EigRej= 6.62D-07 NBFU= 657 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 671 671 671 671 671 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1400.39459481131 -1400.39459481 1 1.395096161721e+03 -7.476704232041e+03 2.581991987193e+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= 78.3553, EpsInf= 1.7778) 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= 5.06D-14 1.00D-09 XBig12= 2.42D+02 6.97D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 5.06D-14 1.00D-09 XBig12= 3.79D+01 1.17D+00. 141 vectors produced by pass 2 Test12= 5.06D-14 1.00D-09 XBig12= 2.72D-01 4.72D-02. 141 vectors produced by pass 3 Test12= 5.06D-14 1.00D-09 XBig12= 1.17D-03 2.98D-03. 141 vectors produced by pass 4 Test12= 5.06D-14 1.00D-09 XBig12= 3.18D-06 2.01D-04. 117 vectors produced by pass 5 Test12= 5.06D-14 1.00D-09 XBig12= 6.49D-09 9.34D-06. 39 vectors produced by pass 6 Test12= 5.06D-14 1.00D-09 XBig12= 8.73D-12 2.80D-07. 3 vectors produced by pass 7 Test12= 5.06D-14 1.00D-09 XBig12= 8.84D-15 7.38D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 864 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 345.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 389.513 -7.259 353.539 19.774 -26.474 293.852 391.270 -6.009 366.464 21.741 -31.603 304.643 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT148083.700S Fri Sep 3 20:59:04 2021 1.23036147e+00 -9.26332113e-01 1.23182671e+00 3.89513281e+02 -7.25932216e+00 3.53538846e+02 1.97739038e+01 -2.64742551e+01 2.93851602e+02 -0.0005 0.0003 0.0019 1.3124 5.0921 14.5780 20.9247 26.5880 35.2381 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 3-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=Water) 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/water/CONF236/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction ipconazole_RSR CONF236 water 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 2099.2716662766 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 -0.0582745543 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 8.881884 0.000000 8.914048 3.721148 0.000000 8.088398 4.588200 1.362249 0.000000 9.706397 5.744796 2.195231 2.261107 0.000000 8.300693 1.442665 2.530627 3.358976 4.437648 0.000000 8.901682 2.423862 3.082461 4.047521 4.382994 1.543727 0.000000 6.764883 2.468423 3.134083 3.367634 4.803815 1.547906 2.397545 0.000000 8.224728 2.922504 4.373517 5.077820 5.592380 2.421574 1.543271 2.479060 0.000000 6.747043 3.007244 4.372813 4.708589 5.759703 2.441400 2.461234 1.548294 1.551335 0.000000 10.445301 3.038323 3.747925 4.968363 4.812369 2.655052 1.546111 3.870665 2.638308 3.891946 0.000000 8.954721 2.382742 1.458795 2.472524 3.612824 1.542923 2.599083 2.605033 3.848837 3.858281 3.237978 0.000000 6.073339 2.969873 3.941521 3.861971 5.763683 2.608513 3.826064 1.537050 3.814971 2.591978 5.191058 3.271030 0.000000 11.127065 3.131051 5.037392 6.264067 6.309671 3.423181 2.604436 4.633273 3.102999 4.406888 1.535349 4.197133 5.758899 0.000000 11.068098 4.521730 4.484253 5.611514 4.865116 3.918668 2.519397 4.877540 3.298437 4.689028 1.536947 4.407167 6.337121 2.513871 0.000000 4.562928 4.405512 4.969156 4.551072 6.462904 3.933500 4.902636 2.523972 4.593396 3.104760 6.383465 4.602176 1.510988 7.003531 7.356474 0.000000 9.815759 4.595153 1.343502 2.207943 1.328076 3.392397 3.361000 4.103886 4.742889 5.071155 3.648945 2.520126 5.142726 5.094852 3.952152 6.097265 0.000000 4.027339 5.394652 4.983899 4.214364 6.104543 4.633166 5.515567 3.231945 5.370655 3.957486 7.018362 5.007938 2.527258 7.864386 7.830762 1.400555 6.028084 0.000000 4.029054 5.079573 6.256297 5.923756 7.754720 4.864174 5.691612 3.472726 5.037725 3.504679 7.150138 5.763020 2.536361 7.560074 8.112378 1.398237 7.348329 2.402334 0.000000 2.734898 6.700119 6.253516 5.379824 7.126335 5.948388 6.699564 4.481148 6.378943 4.924565 8.230194 6.377259 3.816401 9.072722 8.932994 2.435703 7.206610 1.392891 2.788017 0.000000 2.734626 6.448545 7.319478 6.816486 8.596788 6.133603 6.848216 4.661095 6.099753 4.566190 8.345618 6.993530 3.824258 8.809319 9.184733 2.435654 8.354439 2.787870 1.395262 2.426465 0.000000 8.642900 5.665222 2.096798 1.321708 1.362224 4.342246 4.657919 4.363211 5.709339 5.504059 5.429072 3.504167 5.039376 6.865374 5.733521 5.564896 2.099474 5.031617 6.909230 6.014740 7.670670 0.000000 1.771500 7.130856 7.297762 6.566996 8.301556 6.573703 7.270641 5.052206 6.680361 5.161799 8.810244 7.234368 4.301919 9.478287 9.539807 2.791429 8.272667 2.396084 2.396393 1.391506 1.389531 7.265291 0.000000 8.715401 3.321692 2.655469 3.480829 3.508539 2.097686 1.095933 2.589790 2.131693 2.803745 2.127255 2.736284 4.090210 3.482946 2.540141 4.983252 2.689946 5.322033 5.899202 6.443652 6.934039 3.846910 7.153013 0.000000 6.561936 3.367003 2.699511 2.639251 4.017790 2.130922 2.694388 1.093571 2.971136 2.162850 4.170186 2.724673 2.138951 5.208399 4.930753 2.720008 3.569605 2.923709 3.851834 4.125766 4.835904 3.473225 4.926560 2.414183 0.000000 8.804732 2.856213 5.133649 5.942682 6.502865 2.898861 2.178686 3.165119 1.091051 2.179959 2.801702 4.365243 4.269805 2.677244 3.594752 5.128141 5.536238 6.090407 5.385310 7.098616 6.498939 6.658424 7.258526 3.032612 3.874578 0.000000 8.423191 3.991537 4.926484 5.569214 5.757075 3.358935 2.190537 3.289039 1.091639 2.213910 3.034202 4.658685 4.675426 3.581869 3.164582 5.242563 5.061599 5.864555 5.624281 6.730369 6.520978 5.986345 7.009089 2.379595 3.513821 1.756711 0.000000 6.071032 4.071937 4.837354 4.947855 5.905695 3.332091 3.189594 2.187775 2.210806 1.091587 4.637018 4.603715 3.095577 5.278152 5.170175 3.110314 5.439337 3.701654 3.402045 4.430702 4.181866 5.578899 4.621348 3.211286 2.348485 2.957083 2.389261 0.000000 6.648453 3.087963 5.202648 5.533923 6.761142 3.010571 3.242746 2.180282 2.190053 1.093100 4.521278 4.466813 2.648396 4.708341 5.446823 3.079460 6.009376 4.205903 3.094686 5.093706 4.214651 6.443772 5.076795 3.790958 3.018087 2.311377 2.903482 1.754290 0.000000 10.862047 3.135139 3.267189 4.598495 4.375676 2.748815 2.143079 4.163068 3.521353 4.550618 1.096294 2.777056 5.353435 2.137236 2.133747 6.649318 3.109269 7.204887 7.556569 8.486750 8.792002 5.054658 9.186913 2.527472 4.385047 3.737398 4.011788 5.329152 5.192696 0.000000 10.021617 2.567906 2.065498 3.285222 3.941365 2.157414 2.869266 3.523234 4.263055 4.585348 2.950391 1.089565 4.217551 3.775048 4.161329 5.616767 2.688773 6.088563 6.713144 7.461678 7.986430 4.130163 8.291373 3.146156 3.730917 4.611026 5.054911 5.412782 5.140461 2.198683 0.000000 8.692334 2.647650 2.067512 2.598070 4.225478 2.171470 3.527213 2.858879 4.580252 4.284978 4.242285 1.090139 2.972488 5.028341 5.480096 4.307314 3.311462 4.711117 5.496359 6.096868 6.730012 3.820068 6.963034 3.711274 3.048613 5.031810 5.470080 5.025364 4.727515 3.770936 1.763342 0.000000 6.526019 3.218625 3.549528 3.341602 5.441922 2.822985 4.231381 2.164310 4.565801 3.522765 5.473530 2.930399 1.094360 6.133500 6.663631 2.136617 4.857216 2.724661 3.321648 4.077704 4.504385 4.611904 4.783649 4.409140 2.483988 5.051229 5.445265 4.032952 3.689816 5.415999 3.883032 2.324880 0.000000 6.526564 2.684735 4.661459 4.780886 6.624285 2.879231 4.104918 2.165121 3.942534 2.824661 5.327846 3.702710 1.093846 5.601895 6.600456 2.135879 5.856624 3.399565 2.627308 4.561194 4.014852 5.998500 4.783627 4.618536 3.048103 4.114566 4.902570 3.515533 2.481273 5.533881 4.472886 3.360378 1.765299 0.000000 8.611910 0.965773 3.951813 4.632803 6.096668 1.977187 3.265224 2.646930 3.695647 3.425578 3.961843 2.564259 2.613807 4.047913 5.445975 4.083352 5.011003 5.114007 4.759594 6.429217 6.150266 5.832638 6.848238 4.045262 3.562854 3.653548 4.779780 4.444172 3.351440 3.932695 2.861874 2.409037 2.694190 2.170579 0.000000 12.204137 4.019064 5.633641 6.933978 6.744498 4.337517 3.531868 5.644907 4.152088 5.488897 2.165944 4.861250 6.756674 1.094652 2.753153 8.043999 5.520818 8.873459 8.634795 10.104142 9.894875 7.446542 10.549391 4.279597 6.162281 3.734595 4.520122 6.338974 5.801283 2.433518 4.236184 5.697908 7.045471 6.596014 4.880275 0.000000 10.894834 2.448220 5.052979 6.241765 6.634856 3.171915 2.854848 4.412974 3.305297 4.324658 2.193033 3.953670 5.298929 1.090127 3.481292 6.624058 5.366125 7.597353 7.138452 8.843705 8.450608 7.023987 9.203324 3.874810 5.153030 2.748617 4.039184 5.320338 4.437434 2.527792 3.531739 4.598155 5.634026 4.981860 3.264970 1.768685 0.000000 11.007467 3.651946 5.753492 6.889645 6.939148 3.932464 2.930911 4.870433 2.881018 4.285036 2.184822 4.964940 6.028220 1.094213 2.753940 7.128122 5.809416 8.039471 7.517184 9.152647 8.694373 7.464443 9.428702 3.791055 5.476153 2.238070 3.162352 5.062058 4.493512 3.060429 4.704036 5.788709 6.570795 5.826186 4.573255 1.763028 1.767808 0.000000 10.837858 4.881322 5.194175 6.203377 5.553276 4.315431 2.787904 5.021281 3.022887 4.494801 2.181807 5.089757 6.510775 2.808263 1.095217 7.387434 4.752537 7.901563 7.992638 8.902198 8.985193 6.328274 9.386065 2.839514 5.108337 3.259957 2.587700 4.849185 5.204073 3.057157 4.990830 6.133973 6.997560 6.739813 5.827854 3.177987 3.803759 2.602928 0.000000 12.155652 5.200980 5.217173 6.418985 5.493150 4.771855 3.482694 5.868501 4.277324 5.709936 2.182388 5.107081 7.282474 2.721476 1.094389 8.372630 4.567752 8.871018 9.128115 10.000170 10.232685 6.489086 10.614351 3.578031 5.958329 4.402614 4.156350 6.236437 6.400870 2.489894 4.656062 6.164670 7.553146 7.482614 6.121242 2.506600 3.745727 3.024819 1.767906 0.000000 10.862872 4.946398 4.030518 5.048331 3.984882 4.058088 2.754528 4.888560 3.688075 4.878427 2.186630 4.311085 6.372854 3.476441 1.094508 7.304887 3.263327 7.585340 8.179264 8.651508 9.183115 4.956817 9.378845 2.323182 4.699888 4.244956 3.475524 5.215045 5.780168 2.470707 4.172914 5.399127 6.612044 6.807157 5.801863 3.735172 4.341092 3.787889 1.770393 1.771041 0.000000 10.642790 4.598687 2.129419 3.234512 2.153846 3.571604 3.237542 4.564960 4.706394 5.343419 3.058026 2.837924 5.720085 4.469614 3.223930 6.791859 1.078105 6.876205 7.966713 8.082058 9.038587 3.156439 9.069893 2.717667 4.210631 5.372337 4.981566 5.807851 6.250810 2.401197 2.625008 3.770784 5.518307 6.297991 5.151541 4.731537 4.863111 5.237347 4.158773 3.665205 2.591383 0.000000 4.875688 5.341939 4.232088 3.289838 5.219369 4.410327 5.318187 3.210069 5.464155 4.230000 6.754054 4.480796 2.725027 7.748185 7.526304 2.153536 5.250906 1.084539 3.388134 2.140841 3.872384 4.061221 3.376761 4.989439 2.647347 6.274928 5.957304 4.057360 4.681612 6.806599 5.564509 4.180325 2.581098 3.747014 5.089165 8.695405 7.530776 8.042583 7.720021 8.536801 7.168446 6.177392 0.000000 4.877148 4.760390 6.592786 6.463773 8.252002 4.835772 5.641253 3.632958 4.866659 3.445311 6.998119 5.883660 2.741679 7.188725 8.042749 2.151760 7.689260 3.388659 1.084445 3.872433 2.142583 7.519322 3.376435 6.039501 4.271703 4.994304 5.529457 3.559461 2.727947 7.458120 6.727710 5.639475 3.621713 2.395638 4.434840 8.256935 6.682962 7.085103 7.887045 9.009263 8.253934 8.190502 4.289622 0.000000 2.872501 7.519123 6.583134 5.548981 7.170170 6.646204 7.347265 5.236450 7.132892 5.755476 8.857091 6.914110 4.683309 9.815560 9.460620 3.417272 7.442562 2.156944 3.870816 1.082808 3.405981 5.994379 2.154186 6.955649 4.700880 7.933286 7.406148 5.194644 6.043288 9.059981 8.002775 6.641238 4.796960 5.514570 7.267306 10.819248 9.646079 9.930648 9.459817 10.524435 9.066937 8.384777 2.472225 4.955221 0.000000 2.873768 7.117334 8.303543 7.862387 9.609714 6.936565 7.584474 5.506326 6.684454 5.204094 9.044636 7.898257 4.693671 9.379058 9.876576 3.416577 9.327874 3.870684 2.158589 3.406643 1.082818 8.721376 2.152945 7.744510 5.775611 6.961735 7.064636 4.813710 4.691465 9.560079 8.853335 7.647039 5.430451 4.701118 6.824965 10.469169 8.998452 9.170266 9.595905 10.911321 9.948376 9.964272 4.955191 2.473304 4.298632 0.000000 8.432687 6.601228 3.136994 2.100523 2.154022 5.271314 5.604474 5.069477 6.526156 6.177115 6.452191 4.492646 5.597525 7.897358 6.680143 5.877091 3.141631 5.100010 7.206430 5.887858 7.801459 1.078927 7.209490 4.747716 4.091966 7.518319 6.735193 6.102179 7.106120 6.120888 5.170547 4.680053 5.150113 6.621877 6.705814 8.499767 8.058517 8.450792 7.207762 7.451157 5.849050 4.170055 4.080548 7.934017 5.674793 8.865457 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3966500 0.1207129 0.1038593 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= 1.02D-06 NBF= 658 NBsUse= 657 1.00D-06 EigRej= 6.62D-07 NBFU= 657 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 671 671 671 671 671 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1400.39459481134 -1400.39459481140 -0.000000000056 -1400.39459481 2 1.395096162671e+03 -7.476704235084e+03 2.581991989287e+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. PT1978.800S Fri Sep 3 21:00:32 2021 GINC-DEPAZ20 PAULAPLA 03-Sep-2021 0 Wavefunction ipconazole_RSRCONF236 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1400.3945948 RMSD=3.921e-09 Dipole=-1.4375354,0.2924215,1.3180506 Quadrupole=-4.9798349,-3.7626401,8.742475,-3.7211791,0.4657244,-1.9480079 PG=C01 [X(C18H24Cl1N3O1)] 0 5.4901455313 2.8851144683 -1.4174965098 0 -2.4611301125 0.6268098459 1.8329098412 0 -1.1018676205 -2.6844041228 0.815456502 0 0.2356351625 -2.8986001976 0.6707914843 0 -0.9380357314 -4.3430129633 -0.6132545582 0 -1.836742704 -0.2638319018 0.8851866092 0 -2.7349480992 -0.3528776967 -0.3671676272 0 -0.5444343603 0.3565194811 0.3011350039 0 -2.5090646338 1.0051513582 -1.064604498 0 -1.0562371875 1.4147211428 -0.7065755138 0 -4.1964748527 -0.826542369 -0.193849896 0 -1.6359655806 -1.5993750747 1.6312600094 0 0.4541380715 0.8993939254 1.3358632282 0 -5.1761083103 0.2367654037 0.3228633183 0 -4.7108057083 -1.4082320058 -1.5202386769 0 1.7201487585 1.4035296551 0.6830615695 0 -1.7780627419 -3.5488808064 0.0405769949 0 2.6830492893 0.5016171277 0.2130275421 0 1.944715069 2.7704671768 0.4930144912 0 3.837802875 0.9430037047 -0.4287403827 0 3.0937817786 3.2353957742 -0.1474868886 0 0.2788773043 -3.8999820166 -0.1907628812 0 4.0261179386 2.3107736811 -0.6020406067 0 -2.244523418 -1.1087822719 -0.9909954473 0 -0.0444474005 -0.442408509 -0.2535048275 0 -3.2102119593 1.7495578618 -0.68428376 0 -2.6709574145 0.9300496113 -2.1415565033 0 -0.4084666228 1.4582135875 -1.5841082428 0 -1.0375143196 2.4076188088 -0.2497690437 0 -4.1868366573 -1.6458763888 0.5344770115 0 -2.5962582055 -1.9302902643 2.025576472 0 -0.9576318322 -1.4565363103 2.4726060382 0 0.708205153 0.1088097757 2.0486393029 0 -0.0078850804 1.7153958112 1.8990459817 0 -1.8496601722 0.7793660361 2.5647220144 0 -6.1566521104 -0.2174264007 0.497522548 0 -4.8399351963 0.6867000112 1.257166909 0 -5.3143275633 1.0382663467 -0.4091155867 0 -4.7187161624 -0.6436038662 -2.3043185256 0 -5.7328152646 -1.784466973 -1.4123963914 0 -4.0801977888 -2.2346830551 -1.8626727724 0 -2.8548392423 -3.5683422994 -0.0092665707 0 2.5305927683 -0.5635158408 0.3489482419 0 1.2136635423 3.4882820401 0.8484379896 0 4.5767399803 0.2361917261 -0.7849158233 0 3.256633605 4.2967269108 -0.287310656 0 1.2138484003 -4.3270677678 -0.5186516801 Gaussian 16 3-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=Water) 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/water/CONF236/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 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 CONF236 water 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 2099.2716662766 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 -0.0582745543 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 8.881884 0.000000 8.914048 3.721148 0.000000 8.088398 4.588200 1.362249 0.000000 9.706397 5.744796 2.195231 2.261107 0.000000 8.300693 1.442665 2.530627 3.358976 4.437648 0.000000 8.901682 2.423862 3.082461 4.047521 4.382994 1.543727 0.000000 6.764883 2.468423 3.134083 3.367634 4.803815 1.547906 2.397545 0.000000 8.224728 2.922504 4.373517 5.077820 5.592380 2.421574 1.543271 2.479060 0.000000 6.747043 3.007244 4.372813 4.708589 5.759703 2.441400 2.461234 1.548294 1.551335 0.000000 10.445301 3.038323 3.747925 4.968363 4.812369 2.655052 1.546111 3.870665 2.638308 3.891946 0.000000 8.954721 2.382742 1.458795 2.472524 3.612824 1.542923 2.599083 2.605033 3.848837 3.858281 3.237978 0.000000 6.073339 2.969873 3.941521 3.861971 5.763683 2.608513 3.826064 1.537050 3.814971 2.591978 5.191058 3.271030 0.000000 11.127065 3.131051 5.037392 6.264067 6.309671 3.423181 2.604436 4.633273 3.102999 4.406888 1.535349 4.197133 5.758899 0.000000 11.068098 4.521730 4.484253 5.611514 4.865116 3.918668 2.519397 4.877540 3.298437 4.689028 1.536947 4.407167 6.337121 2.513871 0.000000 4.562928 4.405512 4.969156 4.551072 6.462904 3.933500 4.902636 2.523972 4.593396 3.104760 6.383465 4.602176 1.510988 7.003531 7.356474 0.000000 9.815759 4.595153 1.343502 2.207943 1.328076 3.392397 3.361000 4.103886 4.742889 5.071155 3.648945 2.520126 5.142726 5.094852 3.952152 6.097265 0.000000 4.027339 5.394652 4.983899 4.214364 6.104543 4.633166 5.515567 3.231945 5.370655 3.957486 7.018362 5.007938 2.527258 7.864386 7.830762 1.400555 6.028084 0.000000 4.029054 5.079573 6.256297 5.923756 7.754720 4.864174 5.691612 3.472726 5.037725 3.504679 7.150138 5.763020 2.536361 7.560074 8.112378 1.398237 7.348329 2.402334 0.000000 2.734898 6.700119 6.253516 5.379824 7.126335 5.948388 6.699564 4.481148 6.378943 4.924565 8.230194 6.377259 3.816401 9.072722 8.932994 2.435703 7.206610 1.392891 2.788017 0.000000 2.734626 6.448545 7.319478 6.816486 8.596788 6.133603 6.848216 4.661095 6.099753 4.566190 8.345618 6.993530 3.824258 8.809319 9.184733 2.435654 8.354439 2.787870 1.395262 2.426465 0.000000 8.642900 5.665222 2.096798 1.321708 1.362224 4.342246 4.657919 4.363211 5.709339 5.504059 5.429072 3.504167 5.039376 6.865374 5.733521 5.564896 2.099474 5.031617 6.909230 6.014740 7.670670 0.000000 1.771500 7.130856 7.297762 6.566996 8.301556 6.573703 7.270641 5.052206 6.680361 5.161799 8.810244 7.234368 4.301919 9.478287 9.539807 2.791429 8.272667 2.396084 2.396393 1.391506 1.389531 7.265291 0.000000 8.715401 3.321692 2.655469 3.480829 3.508539 2.097686 1.095933 2.589790 2.131693 2.803745 2.127255 2.736284 4.090210 3.482946 2.540141 4.983252 2.689946 5.322033 5.899202 6.443652 6.934039 3.846910 7.153013 0.000000 6.561936 3.367003 2.699511 2.639251 4.017790 2.130922 2.694388 1.093571 2.971136 2.162850 4.170186 2.724673 2.138951 5.208399 4.930753 2.720008 3.569605 2.923709 3.851834 4.125766 4.835904 3.473225 4.926560 2.414183 0.000000 8.804732 2.856213 5.133649 5.942682 6.502865 2.898861 2.178686 3.165119 1.091051 2.179959 2.801702 4.365243 4.269805 2.677244 3.594752 5.128141 5.536238 6.090407 5.385310 7.098616 6.498939 6.658424 7.258526 3.032612 3.874578 0.000000 8.423191 3.991537 4.926484 5.569214 5.757075 3.358935 2.190537 3.289039 1.091639 2.213910 3.034202 4.658685 4.675426 3.581869 3.164582 5.242563 5.061599 5.864555 5.624281 6.730369 6.520978 5.986345 7.009089 2.379595 3.513821 1.756711 0.000000 6.071032 4.071937 4.837354 4.947855 5.905695 3.332091 3.189594 2.187775 2.210806 1.091587 4.637018 4.603715 3.095577 5.278152 5.170175 3.110314 5.439337 3.701654 3.402045 4.430702 4.181866 5.578899 4.621348 3.211286 2.348485 2.957083 2.389261 0.000000 6.648453 3.087963 5.202648 5.533923 6.761142 3.010571 3.242746 2.180282 2.190053 1.093100 4.521278 4.466813 2.648396 4.708341 5.446823 3.079460 6.009376 4.205903 3.094686 5.093706 4.214651 6.443772 5.076795 3.790958 3.018087 2.311377 2.903482 1.754290 0.000000 10.862047 3.135139 3.267189 4.598495 4.375676 2.748815 2.143079 4.163068 3.521353 4.550618 1.096294 2.777056 5.353435 2.137236 2.133747 6.649318 3.109269 7.204887 7.556569 8.486750 8.792002 5.054658 9.186913 2.527472 4.385047 3.737398 4.011788 5.329152 5.192696 0.000000 10.021617 2.567906 2.065498 3.285222 3.941365 2.157414 2.869266 3.523234 4.263055 4.585348 2.950391 1.089565 4.217551 3.775048 4.161329 5.616767 2.688773 6.088563 6.713144 7.461678 7.986430 4.130163 8.291373 3.146156 3.730917 4.611026 5.054911 5.412782 5.140461 2.198683 0.000000 8.692334 2.647650 2.067512 2.598070 4.225478 2.171470 3.527213 2.858879 4.580252 4.284978 4.242285 1.090139 2.972488 5.028341 5.480096 4.307314 3.311462 4.711117 5.496359 6.096868 6.730012 3.820068 6.963034 3.711274 3.048613 5.031810 5.470080 5.025364 4.727515 3.770936 1.763342 0.000000 6.526019 3.218625 3.549528 3.341602 5.441922 2.822985 4.231381 2.164310 4.565801 3.522765 5.473530 2.930399 1.094360 6.133500 6.663631 2.136617 4.857216 2.724661 3.321648 4.077704 4.504385 4.611904 4.783649 4.409140 2.483988 5.051229 5.445265 4.032952 3.689816 5.415999 3.883032 2.324880 0.000000 6.526564 2.684735 4.661459 4.780886 6.624285 2.879231 4.104918 2.165121 3.942534 2.824661 5.327846 3.702710 1.093846 5.601895 6.600456 2.135879 5.856624 3.399565 2.627308 4.561194 4.014852 5.998500 4.783627 4.618536 3.048103 4.114566 4.902570 3.515533 2.481273 5.533881 4.472886 3.360378 1.765299 0.000000 8.611910 0.965773 3.951813 4.632803 6.096668 1.977187 3.265224 2.646930 3.695647 3.425578 3.961843 2.564259 2.613807 4.047913 5.445975 4.083352 5.011003 5.114007 4.759594 6.429217 6.150266 5.832638 6.848238 4.045262 3.562854 3.653548 4.779780 4.444172 3.351440 3.932695 2.861874 2.409037 2.694190 2.170579 0.000000 12.204137 4.019064 5.633641 6.933978 6.744498 4.337517 3.531868 5.644907 4.152088 5.488897 2.165944 4.861250 6.756674 1.094652 2.753153 8.043999 5.520818 8.873459 8.634795 10.104142 9.894875 7.446542 10.549391 4.279597 6.162281 3.734595 4.520122 6.338974 5.801283 2.433518 4.236184 5.697908 7.045471 6.596014 4.880275 0.000000 10.894834 2.448220 5.052979 6.241765 6.634856 3.171915 2.854848 4.412974 3.305297 4.324658 2.193033 3.953670 5.298929 1.090127 3.481292 6.624058 5.366125 7.597353 7.138452 8.843705 8.450608 7.023987 9.203324 3.874810 5.153030 2.748617 4.039184 5.320338 4.437434 2.527792 3.531739 4.598155 5.634026 4.981860 3.264970 1.768685 0.000000 11.007467 3.651946 5.753492 6.889645 6.939148 3.932464 2.930911 4.870433 2.881018 4.285036 2.184822 4.964940 6.028220 1.094213 2.753940 7.128122 5.809416 8.039471 7.517184 9.152647 8.694373 7.464443 9.428702 3.791055 5.476153 2.238070 3.162352 5.062058 4.493512 3.060429 4.704036 5.788709 6.570795 5.826186 4.573255 1.763028 1.767808 0.000000 10.837858 4.881322 5.194175 6.203377 5.553276 4.315431 2.787904 5.021281 3.022887 4.494801 2.181807 5.089757 6.510775 2.808263 1.095217 7.387434 4.752537 7.901563 7.992638 8.902198 8.985193 6.328274 9.386065 2.839514 5.108337 3.259957 2.587700 4.849185 5.204073 3.057157 4.990830 6.133973 6.997560 6.739813 5.827854 3.177987 3.803759 2.602928 0.000000 12.155652 5.200980 5.217173 6.418985 5.493150 4.771855 3.482694 5.868501 4.277324 5.709936 2.182388 5.107081 7.282474 2.721476 1.094389 8.372630 4.567752 8.871018 9.128115 10.000170 10.232685 6.489086 10.614351 3.578031 5.958329 4.402614 4.156350 6.236437 6.400870 2.489894 4.656062 6.164670 7.553146 7.482614 6.121242 2.506600 3.745727 3.024819 1.767906 0.000000 10.862872 4.946398 4.030518 5.048331 3.984882 4.058088 2.754528 4.888560 3.688075 4.878427 2.186630 4.311085 6.372854 3.476441 1.094508 7.304887 3.263327 7.585340 8.179264 8.651508 9.183115 4.956817 9.378845 2.323182 4.699888 4.244956 3.475524 5.215045 5.780168 2.470707 4.172914 5.399127 6.612044 6.807157 5.801863 3.735172 4.341092 3.787889 1.770393 1.771041 0.000000 10.642790 4.598687 2.129419 3.234512 2.153846 3.571604 3.237542 4.564960 4.706394 5.343419 3.058026 2.837924 5.720085 4.469614 3.223930 6.791859 1.078105 6.876205 7.966713 8.082058 9.038587 3.156439 9.069893 2.717667 4.210631 5.372337 4.981566 5.807851 6.250810 2.401197 2.625008 3.770784 5.518307 6.297991 5.151541 4.731537 4.863111 5.237347 4.158773 3.665205 2.591383 0.000000 4.875688 5.341939 4.232088 3.289838 5.219369 4.410327 5.318187 3.210069 5.464155 4.230000 6.754054 4.480796 2.725027 7.748185 7.526304 2.153536 5.250906 1.084539 3.388134 2.140841 3.872384 4.061221 3.376761 4.989439 2.647347 6.274928 5.957304 4.057360 4.681612 6.806599 5.564509 4.180325 2.581098 3.747014 5.089165 8.695405 7.530776 8.042583 7.720021 8.536801 7.168446 6.177392 0.000000 4.877148 4.760390 6.592786 6.463773 8.252002 4.835772 5.641253 3.632958 4.866659 3.445311 6.998119 5.883660 2.741679 7.188725 8.042749 2.151760 7.689260 3.388659 1.084445 3.872433 2.142583 7.519322 3.376435 6.039501 4.271703 4.994304 5.529457 3.559461 2.727947 7.458120 6.727710 5.639475 3.621713 2.395638 4.434840 8.256935 6.682962 7.085103 7.887045 9.009263 8.253934 8.190502 4.289622 0.000000 2.872501 7.519123 6.583134 5.548981 7.170170 6.646204 7.347265 5.236450 7.132892 5.755476 8.857091 6.914110 4.683309 9.815560 9.460620 3.417272 7.442562 2.156944 3.870816 1.082808 3.405981 5.994379 2.154186 6.955649 4.700880 7.933286 7.406148 5.194644 6.043288 9.059981 8.002775 6.641238 4.796960 5.514570 7.267306 10.819248 9.646079 9.930648 9.459817 10.524435 9.066937 8.384777 2.472225 4.955221 0.000000 2.873768 7.117334 8.303543 7.862387 9.609714 6.936565 7.584474 5.506326 6.684454 5.204094 9.044636 7.898257 4.693671 9.379058 9.876576 3.416577 9.327874 3.870684 2.158589 3.406643 1.082818 8.721376 2.152945 7.744510 5.775611 6.961735 7.064636 4.813710 4.691465 9.560079 8.853335 7.647039 5.430451 4.701118 6.824965 10.469169 8.998452 9.170266 9.595905 10.911321 9.948376 9.964272 4.955191 2.473304 4.298632 0.000000 8.432687 6.601228 3.136994 2.100523 2.154022 5.271314 5.604474 5.069477 6.526156 6.177115 6.452191 4.492646 5.597525 7.897358 6.680143 5.877091 3.141631 5.100010 7.206430 5.887858 7.801459 1.078927 7.209490 4.747716 4.091966 7.518319 6.735193 6.102179 7.106120 6.120888 5.170547 4.680053 5.150113 6.621877 6.705814 8.499767 8.058517 8.450792 7.207762 7.451157 5.849050 4.170055 4.080548 7.934017 5.674793 8.865457 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3966500 0.1207129 0.1038593 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= 1.02D-06 NBF= 658 NBsUse= 657 1.00D-06 EigRej= 6.62D-07 NBFU= 657 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 671 671 671 671 671 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1400.39459481134 -1400.39459481 1 1.395096163822e+03 -7.476704229759e+03 2.581991982811e+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 5.0851 243.82 0.0086 0.000 88 90 0.15057 88 91 -0.30848 89 90 0.56426 89 91 0.22556 -1400.20772207 2 Singlet-A 5.5832 222.07 0.2247 0.000 88 90 0.24936 89 90 -0.26873 89 91 0.59210 3 Singlet-A 5.8020 213.69 0.0002 0.000 89 92 -0.15114 89 93 0.46384 89 94 -0.45236 89 95 -0.17339 4 Singlet-A 5.8705 211.20 0.0020 0.000 89 92 0.68304 89 93 0.10693 5 Singlet-A 6.0429 205.17 0.0044 0.000 89 93 0.39277 89 94 0.50544 89 95 -0.27618 6 Singlet-A 6.1158 202.73 0.0164 0.000 87 90 0.65642 88 90 0.20595 7 Singlet-A 6.2242 199.20 0.0140 0.000 87 91 0.65717 88 91 0.19906 8 Singlet-A 6.3218 196.12 0.3075 0.000 86 90 -0.14156 87 90 0.18084 88 90 -0.29810 88 91 0.40421 89 90 0.23231 89 91 0.19875 89 95 0.18359 9 Singlet-A 6.3553 195.09 0.0128 0.000 84 92 0.46125 85 92 -0.16027 86 90 -0.11660 86 92 0.27390 87 92 0.31027 88 92 0.16328 10 Singlet-A 6.3788 194.37 0.1330 0.000 84 92 -0.32908 85 92 0.18930 87 92 0.46755 88 90 -0.13678 88 91 -0.13996 88 92 0.20302 PT67105.100S Fri Sep 3 21:47:20 2021 GINC-DEPAZ20 PAULAPLA 03-Sep-2021 0 Electronic spectrum ipconazole_RSR CONF236 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1400.3945948 RMSD=6.525e-09 PG=C01 [X(C18H24Cl1N3O1)] 0 5.4901455313 2.8851144683 -1.4174965098 0 -2.4611301125 0.6268098459 1.8329098412 0 -1.1018676205 -2.6844041228 0.815456502 0 0.2356351625 -2.8986001976 0.6707914843 0 -0.9380357314 -4.3430129633 -0.6132545582 0 -1.836742704 -0.2638319018 0.8851866092 0 -2.7349480992 -0.3528776967 -0.3671676272 0 -0.5444343603 0.3565194811 0.3011350039 0 -2.5090646338 1.0051513582 -1.064604498 0 -1.0562371875 1.4147211428 -0.7065755138 0 -4.1964748527 -0.826542369 -0.193849896 0 -1.6359655806 -1.5993750747 1.6312600094 0 0.4541380715 0.8993939254 1.3358632282 0 -5.1761083103 0.2367654037 0.3228633183 0 -4.7108057083 -1.4082320058 -1.5202386769 0 1.7201487585 1.4035296551 0.6830615695 0 -1.7780627419 -3.5488808064 0.0405769949 0 2.6830492893 0.5016171277 0.2130275421 0 1.944715069 2.7704671768 0.4930144912 0 3.837802875 0.9430037047 -0.4287403827 0 3.0937817786 3.2353957742 -0.1474868886 0 0.2788773043 -3.8999820166 -0.1907628812 0 4.0261179386 2.3107736811 -0.6020406067 0 -2.244523418 -1.1087822719 -0.9909954473 0 -0.0444474005 -0.442408509 -0.2535048275 0 -3.2102119593 1.7495578618 -0.68428376 0 -2.6709574145 0.9300496113 -2.1415565033 0 -0.4084666228 1.4582135875 -1.5841082428 0 -1.0375143196 2.4076188088 -0.2497690437 0 -4.1868366573 -1.6458763888 0.5344770115 0 -2.5962582055 -1.9302902643 2.025576472 0 -0.9576318322 -1.4565363103 2.4726060382 0 0.708205153 0.1088097757 2.0486393029 0 -0.0078850804 1.7153958112 1.8990459817 0 -1.8496601722 0.7793660361 2.5647220144 0 -6.1566521104 -0.2174264007 0.497522548 0 -4.8399351963 0.6867000112 1.257166909 0 -5.3143275633 1.0382663467 -0.4091155867 0 -4.7187161624 -0.6436038662 -2.3043185256 0 -5.7328152646 -1.784466973 -1.4123963914 0 -4.0801977888 -2.2346830551 -1.8626727724 0 -2.8548392423 -3.5683422994 -0.0092665707 0 2.5305927683 -0.5635158408 0.3489482419 0 1.2136635423 3.4882820401 0.8484379896 0 4.5767399803 0.2361917261 -0.7849158233 0 3.256633605 4.2967269108 -0.287310656 0 1.2138484003 -4.3270677678 -0.5186516801 Gaussian 16 3-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=Water) 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/water/CONF236/ #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point ipconazole_RSR CONF236 water 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 2099.2716662766 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 -0.0582745543 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 8.881884 0.000000 8.914048 3.721148 0.000000 8.088398 4.588200 1.362249 0.000000 9.706397 5.744796 2.195231 2.261107 0.000000 8.300693 1.442665 2.530627 3.358976 4.437648 0.000000 8.901682 2.423862 3.082461 4.047521 4.382994 1.543727 0.000000 6.764883 2.468423 3.134083 3.367634 4.803815 1.547906 2.397545 0.000000 8.224728 2.922504 4.373517 5.077820 5.592380 2.421574 1.543271 2.479060 0.000000 6.747043 3.007244 4.372813 4.708589 5.759703 2.441400 2.461234 1.548294 1.551335 0.000000 10.445301 3.038323 3.747925 4.968363 4.812369 2.655052 1.546111 3.870665 2.638308 3.891946 0.000000 8.954721 2.382742 1.458795 2.472524 3.612824 1.542923 2.599083 2.605033 3.848837 3.858281 3.237978 0.000000 6.073339 2.969873 3.941521 3.861971 5.763683 2.608513 3.826064 1.537050 3.814971 2.591978 5.191058 3.271030 0.000000 11.127065 3.131051 5.037392 6.264067 6.309671 3.423181 2.604436 4.633273 3.102999 4.406888 1.535349 4.197133 5.758899 0.000000 11.068098 4.521730 4.484253 5.611514 4.865116 3.918668 2.519397 4.877540 3.298437 4.689028 1.536947 4.407167 6.337121 2.513871 0.000000 4.562928 4.405512 4.969156 4.551072 6.462904 3.933500 4.902636 2.523972 4.593396 3.104760 6.383465 4.602176 1.510988 7.003531 7.356474 0.000000 9.815759 4.595153 1.343502 2.207943 1.328076 3.392397 3.361000 4.103886 4.742889 5.071155 3.648945 2.520126 5.142726 5.094852 3.952152 6.097265 0.000000 4.027339 5.394652 4.983899 4.214364 6.104543 4.633166 5.515567 3.231945 5.370655 3.957486 7.018362 5.007938 2.527258 7.864386 7.830762 1.400555 6.028084 0.000000 4.029054 5.079573 6.256297 5.923756 7.754720 4.864174 5.691612 3.472726 5.037725 3.504679 7.150138 5.763020 2.536361 7.560074 8.112378 1.398237 7.348329 2.402334 0.000000 2.734898 6.700119 6.253516 5.379824 7.126335 5.948388 6.699564 4.481148 6.378943 4.924565 8.230194 6.377259 3.816401 9.072722 8.932994 2.435703 7.206610 1.392891 2.788017 0.000000 2.734626 6.448545 7.319478 6.816486 8.596788 6.133603 6.848216 4.661095 6.099753 4.566190 8.345618 6.993530 3.824258 8.809319 9.184733 2.435654 8.354439 2.787870 1.395262 2.426465 0.000000 8.642900 5.665222 2.096798 1.321708 1.362224 4.342246 4.657919 4.363211 5.709339 5.504059 5.429072 3.504167 5.039376 6.865374 5.733521 5.564896 2.099474 5.031617 6.909230 6.014740 7.670670 0.000000 1.771500 7.130856 7.297762 6.566996 8.301556 6.573703 7.270641 5.052206 6.680361 5.161799 8.810244 7.234368 4.301919 9.478287 9.539807 2.791429 8.272667 2.396084 2.396393 1.391506 1.389531 7.265291 0.000000 8.715401 3.321692 2.655469 3.480829 3.508539 2.097686 1.095933 2.589790 2.131693 2.803745 2.127255 2.736284 4.090210 3.482946 2.540141 4.983252 2.689946 5.322033 5.899202 6.443652 6.934039 3.846910 7.153013 0.000000 6.561936 3.367003 2.699511 2.639251 4.017790 2.130922 2.694388 1.093571 2.971136 2.162850 4.170186 2.724673 2.138951 5.208399 4.930753 2.720008 3.569605 2.923709 3.851834 4.125766 4.835904 3.473225 4.926560 2.414183 0.000000 8.804732 2.856213 5.133649 5.942682 6.502865 2.898861 2.178686 3.165119 1.091051 2.179959 2.801702 4.365243 4.269805 2.677244 3.594752 5.128141 5.536238 6.090407 5.385310 7.098616 6.498939 6.658424 7.258526 3.032612 3.874578 0.000000 8.423191 3.991537 4.926484 5.569214 5.757075 3.358935 2.190537 3.289039 1.091639 2.213910 3.034202 4.658685 4.675426 3.581869 3.164582 5.242563 5.061599 5.864555 5.624281 6.730369 6.520978 5.986345 7.009089 2.379595 3.513821 1.756711 0.000000 6.071032 4.071937 4.837354 4.947855 5.905695 3.332091 3.189594 2.187775 2.210806 1.091587 4.637018 4.603715 3.095577 5.278152 5.170175 3.110314 5.439337 3.701654 3.402045 4.430702 4.181866 5.578899 4.621348 3.211286 2.348485 2.957083 2.389261 0.000000 6.648453 3.087963 5.202648 5.533923 6.761142 3.010571 3.242746 2.180282 2.190053 1.093100 4.521278 4.466813 2.648396 4.708341 5.446823 3.079460 6.009376 4.205903 3.094686 5.093706 4.214651 6.443772 5.076795 3.790958 3.018087 2.311377 2.903482 1.754290 0.000000 10.862047 3.135139 3.267189 4.598495 4.375676 2.748815 2.143079 4.163068 3.521353 4.550618 1.096294 2.777056 5.353435 2.137236 2.133747 6.649318 3.109269 7.204887 7.556569 8.486750 8.792002 5.054658 9.186913 2.527472 4.385047 3.737398 4.011788 5.329152 5.192696 0.000000 10.021617 2.567906 2.065498 3.285222 3.941365 2.157414 2.869266 3.523234 4.263055 4.585348 2.950391 1.089565 4.217551 3.775048 4.161329 5.616767 2.688773 6.088563 6.713144 7.461678 7.986430 4.130163 8.291373 3.146156 3.730917 4.611026 5.054911 5.412782 5.140461 2.198683 0.000000 8.692334 2.647650 2.067512 2.598070 4.225478 2.171470 3.527213 2.858879 4.580252 4.284978 4.242285 1.090139 2.972488 5.028341 5.480096 4.307314 3.311462 4.711117 5.496359 6.096868 6.730012 3.820068 6.963034 3.711274 3.048613 5.031810 5.470080 5.025364 4.727515 3.770936 1.763342 0.000000 6.526019 3.218625 3.549528 3.341602 5.441922 2.822985 4.231381 2.164310 4.565801 3.522765 5.473530 2.930399 1.094360 6.133500 6.663631 2.136617 4.857216 2.724661 3.321648 4.077704 4.504385 4.611904 4.783649 4.409140 2.483988 5.051229 5.445265 4.032952 3.689816 5.415999 3.883032 2.324880 0.000000 6.526564 2.684735 4.661459 4.780886 6.624285 2.879231 4.104918 2.165121 3.942534 2.824661 5.327846 3.702710 1.093846 5.601895 6.600456 2.135879 5.856624 3.399565 2.627308 4.561194 4.014852 5.998500 4.783627 4.618536 3.048103 4.114566 4.902570 3.515533 2.481273 5.533881 4.472886 3.360378 1.765299 0.000000 8.611910 0.965773 3.951813 4.632803 6.096668 1.977187 3.265224 2.646930 3.695647 3.425578 3.961843 2.564259 2.613807 4.047913 5.445975 4.083352 5.011003 5.114007 4.759594 6.429217 6.150266 5.832638 6.848238 4.045262 3.562854 3.653548 4.779780 4.444172 3.351440 3.932695 2.861874 2.409037 2.694190 2.170579 0.000000 12.204137 4.019064 5.633641 6.933978 6.744498 4.337517 3.531868 5.644907 4.152088 5.488897 2.165944 4.861250 6.756674 1.094652 2.753153 8.043999 5.520818 8.873459 8.634795 10.104142 9.894875 7.446542 10.549391 4.279597 6.162281 3.734595 4.520122 6.338974 5.801283 2.433518 4.236184 5.697908 7.045471 6.596014 4.880275 0.000000 10.894834 2.448220 5.052979 6.241765 6.634856 3.171915 2.854848 4.412974 3.305297 4.324658 2.193033 3.953670 5.298929 1.090127 3.481292 6.624058 5.366125 7.597353 7.138452 8.843705 8.450608 7.023987 9.203324 3.874810 5.153030 2.748617 4.039184 5.320338 4.437434 2.527792 3.531739 4.598155 5.634026 4.981860 3.264970 1.768685 0.000000 11.007467 3.651946 5.753492 6.889645 6.939148 3.932464 2.930911 4.870433 2.881018 4.285036 2.184822 4.964940 6.028220 1.094213 2.753940 7.128122 5.809416 8.039471 7.517184 9.152647 8.694373 7.464443 9.428702 3.791055 5.476153 2.238070 3.162352 5.062058 4.493512 3.060429 4.704036 5.788709 6.570795 5.826186 4.573255 1.763028 1.767808 0.000000 10.837858 4.881322 5.194175 6.203377 5.553276 4.315431 2.787904 5.021281 3.022887 4.494801 2.181807 5.089757 6.510775 2.808263 1.095217 7.387434 4.752537 7.901563 7.992638 8.902198 8.985193 6.328274 9.386065 2.839514 5.108337 3.259957 2.587700 4.849185 5.204073 3.057157 4.990830 6.133973 6.997560 6.739813 5.827854 3.177987 3.803759 2.602928 0.000000 12.155652 5.200980 5.217173 6.418985 5.493150 4.771855 3.482694 5.868501 4.277324 5.709936 2.182388 5.107081 7.282474 2.721476 1.094389 8.372630 4.567752 8.871018 9.128115 10.000170 10.232685 6.489086 10.614351 3.578031 5.958329 4.402614 4.156350 6.236437 6.400870 2.489894 4.656062 6.164670 7.553146 7.482614 6.121242 2.506600 3.745727 3.024819 1.767906 0.000000 10.862872 4.946398 4.030518 5.048331 3.984882 4.058088 2.754528 4.888560 3.688075 4.878427 2.186630 4.311085 6.372854 3.476441 1.094508 7.304887 3.263327 7.585340 8.179264 8.651508 9.183115 4.956817 9.378845 2.323182 4.699888 4.244956 3.475524 5.215045 5.780168 2.470707 4.172914 5.399127 6.612044 6.807157 5.801863 3.735172 4.341092 3.787889 1.770393 1.771041 0.000000 10.642790 4.598687 2.129419 3.234512 2.153846 3.571604 3.237542 4.564960 4.706394 5.343419 3.058026 2.837924 5.720085 4.469614 3.223930 6.791859 1.078105 6.876205 7.966713 8.082058 9.038587 3.156439 9.069893 2.717667 4.210631 5.372337 4.981566 5.807851 6.250810 2.401197 2.625008 3.770784 5.518307 6.297991 5.151541 4.731537 4.863111 5.237347 4.158773 3.665205 2.591383 0.000000 4.875688 5.341939 4.232088 3.289838 5.219369 4.410327 5.318187 3.210069 5.464155 4.230000 6.754054 4.480796 2.725027 7.748185 7.526304 2.153536 5.250906 1.084539 3.388134 2.140841 3.872384 4.061221 3.376761 4.989439 2.647347 6.274928 5.957304 4.057360 4.681612 6.806599 5.564509 4.180325 2.581098 3.747014 5.089165 8.695405 7.530776 8.042583 7.720021 8.536801 7.168446 6.177392 0.000000 4.877148 4.760390 6.592786 6.463773 8.252002 4.835772 5.641253 3.632958 4.866659 3.445311 6.998119 5.883660 2.741679 7.188725 8.042749 2.151760 7.689260 3.388659 1.084445 3.872433 2.142583 7.519322 3.376435 6.039501 4.271703 4.994304 5.529457 3.559461 2.727947 7.458120 6.727710 5.639475 3.621713 2.395638 4.434840 8.256935 6.682962 7.085103 7.887045 9.009263 8.253934 8.190502 4.289622 0.000000 2.872501 7.519123 6.583134 5.548981 7.170170 6.646204 7.347265 5.236450 7.132892 5.755476 8.857091 6.914110 4.683309 9.815560 9.460620 3.417272 7.442562 2.156944 3.870816 1.082808 3.405981 5.994379 2.154186 6.955649 4.700880 7.933286 7.406148 5.194644 6.043288 9.059981 8.002775 6.641238 4.796960 5.514570 7.267306 10.819248 9.646079 9.930648 9.459817 10.524435 9.066937 8.384777 2.472225 4.955221 0.000000 2.873768 7.117334 8.303543 7.862387 9.609714 6.936565 7.584474 5.506326 6.684454 5.204094 9.044636 7.898257 4.693671 9.379058 9.876576 3.416577 9.327874 3.870684 2.158589 3.406643 1.082818 8.721376 2.152945 7.744510 5.775611 6.961735 7.064636 4.813710 4.691465 9.560079 8.853335 7.647039 5.430451 4.701118 6.824965 10.469169 8.998452 9.170266 9.595905 10.911321 9.948376 9.964272 4.955191 2.473304 4.298632 0.000000 8.432687 6.601228 3.136994 2.100523 2.154022 5.271314 5.604474 5.069477 6.526156 6.177115 6.452191 4.492646 5.597525 7.897358 6.680143 5.877091 3.141631 5.100010 7.206430 5.887858 7.801459 1.078927 7.209490 4.747716 4.091966 7.518319 6.735193 6.102179 7.106120 6.120888 5.170547 4.680053 5.150113 6.621877 6.705814 8.499767 8.058517 8.450792 7.207762 7.451157 5.849050 4.170055 4.080548 7.934017 5.674793 8.865457 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3966500 0.1207129 0.1038593 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= 1.23D-06 NBF= 1121 NBsUse= 1116 1.00D-06 EigRej= 9.07D-07 NBFU= 1116 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1241 1241 1241 1241 1241 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1400.40096284756 -1400.45874293516 -0.057780087592 -1400.45871753169 0.000025403468 -1400.45901366194 -0.000296130256 -1400.45904079975 -0.000027137810 -1400.45904436768 -0.000003567929 -1400.45904463113 -0.000000263448 -1400.45904465474 -0.000000023615 -1400.45904465878 -0.000000004034 -1400.45904465874 0.000000000035 -1400.45904465878 -0.000000000042 -1400.45904465863 0.000000000151 -1400.45904466 12 1.394815267325e+03 -7.476781621936e+03 2.582285821638e+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. PT50975.800S Fri Sep 3 22:22:51 2021 GINC-DEPAZ20 PAULAPLA 03-Sep-2021 0 Single Point ipconazole_RSR CONF236 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1400.4590447 RMSD=3.068e-09 Dipole=-1.4562235,0.2901103,1.322143 Quadrupole=-4.9868784,-3.7536581,8.7405365,-3.7719915,0.5127014,-1.8363875 PG=C01 [X(C18H24Cl1N3O1)] 0 5.4901455313 2.8851144683 -1.4174965098 0 -2.4611301125 0.6268098459 1.8329098412 0 -1.1018676205 -2.6844041228 0.815456502 0 0.2356351625 -2.8986001976 0.6707914843 0 -0.9380357314 -4.3430129633 -0.6132545582 0 -1.836742704 -0.2638319018 0.8851866092 0 -2.7349480992 -0.3528776967 -0.3671676272 0 -0.5444343603 0.3565194811 0.3011350039 0 -2.5090646338 1.0051513582 -1.064604498 0 -1.0562371875 1.4147211428 -0.7065755138 0 -4.1964748527 -0.826542369 -0.193849896 0 -1.6359655806 -1.5993750747 1.6312600094 0 0.4541380715 0.8993939254 1.3358632282 0 -5.1761083103 0.2367654037 0.3228633183 0 -4.7108057083 -1.4082320058 -1.5202386769 0 1.7201487585 1.4035296551 0.6830615695 0 -1.7780627419 -3.5488808064 0.0405769949 0 2.6830492893 0.5016171277 0.2130275421 0 1.944715069 2.7704671768 0.4930144912 0 3.837802875 0.9430037047 -0.4287403827 0 3.0937817786 3.2353957742 -0.1474868886 0 0.2788773043 -3.8999820166 -0.1907628812 0 4.0261179386 2.3107736811 -0.6020406067 0 -2.244523418 -1.1087822719 -0.9909954473 0 -0.0444474005 -0.442408509 -0.2535048275 0 -3.2102119593 1.7495578618 -0.68428376 0 -2.6709574145 0.9300496113 -2.1415565033 0 -0.4084666228 1.4582135875 -1.5841082428 0 -1.0375143196 2.4076188088 -0.2497690437 0 -4.1868366573 -1.6458763888 0.5344770115 0 -2.5962582055 -1.9302902643 2.025576472 0 -0.9576318322 -1.4565363103 2.4726060382 0 0.708205153 0.1088097757 2.0486393029 0 -0.0078850804 1.7153958112 1.8990459817 0 -1.8496601722 0.7793660361 2.5647220144 0 -6.1566521104 -0.2174264007 0.497522548 0 -4.8399351963 0.6867000112 1.257166909 0 -5.3143275633 1.0382663467 -0.4091155867 0 -4.7187161624 -0.6436038662 -2.3043185256 0 -5.7328152646 -1.784466973 -1.4123963914 0 -4.0801977888 -2.2346830551 -1.8626727724 0 -2.8548392423 -3.5683422994 -0.0092665707 0 2.5305927683 -0.5635158408 0.3489482419 0 1.2136635423 3.4882820401 0.8484379896 0 4.5767399803 0.2361917261 -0.7849158233 0 3.256633605 4.2967269108 -0.287310656 0 1.2138484003 -4.3270677678 -0.5186516801