Gaussian 16 GINC-BELVIS28 PAULAPLA Optimization ipconazole_RSS CONF5 octanol EM64L-G16RevC.01 23-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 47 47 89 89 658 (5D, 7F) 6-311+G(d,p) 135 135 C1[X(C18H24ClN3O)] C1[X(C18H24ClN3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 309.66509999999977 0 1 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2558917/Gau-4605.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2558917/" chk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RSS/octanol/CONF5/opt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization ipconazole_RSS CONF5 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 2 3 3 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 17 18 18 19 19 20 20 21 21 22 23 6 35 4 12 17 22 17 22 7 8 12 9 11 24 10 13 25 10 26 27 28 29 14 15 30 31 32 16 33 34 36 37 38 39 40 41 18 19 42 20 43 21 44 23 45 23 46 47 1.7357 1.4075 0.9696 1.3368 1.4472 1.3332 1.3105 1.3133 1.3449 1.5452 1.5706 1.5365 1.5227 1.538 1.099 1.541 1.5307 1.0946 1.522 1.0914 1.0942 1.091 1.0943 1.5276 1.5278 1.0962 1.0889 1.0912 1.5037 1.0919 1.0948 1.0898 1.0922 1.0919 1.0919 1.0932 1.0915 1.3936 1.3914 1.0789 1.3849 1.084 1.3876 1.0831 1.3857 1.0817 1.384 1.0819 1.0785 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 109.3833 120.8815 109.4455 129.6072 103.113 102.8357 107.2269 114.6987 109.8032 103.733 110.996 110.1987 103.9701 118.2791 103.1627 117.5267 105.9335 106.478 105.629 115.2998 109.0508 110.8879 108.0378 107.7262 101.9058 112.9865 111.5459 112.7405 110.7922 106.9407 105.536 112.0314 109.7459 113.6775 108.9819 106.8373 114.7271 109.7314 107.8957 108.9268 108.2618 107.0118 113.046 106.6809 107.5258 110.841 110.5541 107.9653 115.3447 109.8042 107.0245 110.2048 108.0616 105.9163 113.8954 111.4452 110.1461 107.2716 106.7662 106.9708 111.3586 111.372 111.6199 107.2478 107.468 107.5487 120.1171 121.9228 117.949 110.2062 122.9224 126.8694 121.5583 119.8735 118.5675 121.4427 119.7771 118.7798 119.025 120.2889 120.686 119.1088 120.224 120.6671 114.3971 121.9157 123.6864 119.4664 119.6168 120.9147 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 35 35 35 12 17 4 4 4 17 17 17 4 4 12 12 3 3 22 22 17 17 2 2 2 8 8 8 12 12 12 2 2 2 7 7 7 12 12 12 2 2 2 7 7 7 8 8 8 6 6 6 11 11 11 24 24 24 6 6 6 9 9 9 24 24 24 6 6 6 13 13 13 25 25 25 6 6 6 10 10 10 25 25 25 7 7 7 26 26 26 27 27 27 7 7 7 15 15 15 30 30 30 7 7 7 14 14 14 30 30 30 8 8 33 33 34 34 13 13 19 19 13 13 18 18 16 16 43 43 16 16 44 44 18 18 45 45 19 19 46 46 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 6 6 6 4 4 12 12 12 12 12 12 17 17 17 17 22 22 17 17 22 22 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 7 8 12 22 22 6 31 32 6 31 32 5 42 5 42 5 47 3 42 4 47 9 11 24 9 11 24 9 11 24 10 13 25 10 13 25 10 13 25 3 31 32 3 31 32 3 31 32 10 26 27 10 26 27 10 26 27 14 15 30 14 15 30 14 15 30 9 28 29 9 28 29 9 28 29 16 33 34 16 33 34 16 33 34 8 28 29 8 28 29 8 28 29 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 18 19 18 19 18 19 20 43 20 43 21 44 21 44 23 45 23 45 23 46 23 46 1 21 1 21 1 20 1 20 162.659 -82.7473 41.9711 177.5703 0.2488 60.0394 -177.8811 -62.2679 -123.2395 -1.16 114.4531 0.0577 179.575 -176.9583 2.5591 -0.4837 179.8322 -0.3286 -179.8222 0.5185 -179.8037 154.5956 -72.9794 44.1878 32.8518 165.2768 -77.556 -85.4754 46.9496 164.1168 -125.724 -2.9215 118.3782 -9.1105 113.6919 -125.0083 109.7662 -127.4313 -6.1316 -63.5559 176.7265 57.0427 178.0618 58.3442 -61.3396 63.7226 -55.9951 -175.6789 -44.171 -165.4073 74.0767 -177.0287 61.735 -58.781 64.1931 -57.0432 -177.5592 -89.8703 147.1355 30.876 36.251 -86.7431 156.9973 154.7394 31.7452 -84.5143 -17.8947 -142.0992 99.3948 -143.4675 92.328 -26.178 98.6924 -25.5121 -144.0181 75.1755 -50.0466 -164.5719 -164.8681 69.9097 -44.6155 -46.8384 -172.0605 73.4142 38.239 161.4026 -79.5653 159.6457 -77.1907 41.8414 -80.5459 42.6177 161.6498 55.2316 -66.2968 175.1394 178.6569 57.1285 -61.4353 -65.313 173.1586 54.5948 179.9514 60.2871 -59.9367 53.5971 -66.0672 173.7089 -63.2325 177.1032 56.8793 65.859 -115.3772 -169.1262 9.6376 -53.825 124.9388 179.233 -0.4705 0.4208 -179.2827 -179.033 0.7368 -0.2435 179.5263 -0.2627 179.7217 179.4446 -0.571 -0.0864 -179.9614 -179.8584 0.2665 179.3934 -0.083 -0.5909 179.9327 -179.2216 0.254 0.6528 -179.8715 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2210.9771507063 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= 1.04D-06 NBF= 658 NBsUse= 656 1.00D-06 EigRej= 8.99D-07 NBFU= 656 Berny optimization. local minimum Step number 17 out of a maximum of 282 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00265 0.00396 0.00400 0.00478 0.00580 0.00702 0.00805 0.00996 0.01128 0.01269 0.01704 0.01990 0.02157 0.02189 0.02230 0.02267 0.02273 0.02279 0.02286 0.02290 0.02375 0.02470 0.02614 0.02784 0.02962 0.03445 0.03712 0.03899 0.04117 0.04275 0.04590 0.04810 0.04991 0.05174 0.05193 0.05267 0.05332 0.05375 0.05461 0.05504 0.05550 0.05656 0.05747 0.05890 0.06301 0.06359 0.06792 0.06919 0.07260 0.07579 0.08218 0.09716 0.09834 0.10174 0.12004 0.13004 0.13511 0.15411 0.15629 0.15944 0.15986 0.15993 0.15999 0.16000 0.16000 0.16002 0.16003 0.16005 0.16015 0.16123 0.16551 0.17142 0.17457 0.17894 0.20082 0.20642 0.21314 0.21995 0.22607 0.23342 0.23880 0.24650 0.25005 0.25347 0.26694 0.27369 0.27568 0.28113 0.28465 0.28882 0.29046 0.29173 0.29764 0.30013 0.30563 0.31767 0.32342 0.33796 0.34119 0.34288 0.34312 0.34335 0.34410 0.34481 0.34580 0.34594 0.34594 0.34627 0.34653 0.34685 0.34702 0.34733 0.34951 0.35523 0.35656 0.35697 0.35768 0.35782 0.36137 0.36243 0.39372 0.40966 0.43167 0.43352 0.47124 0.47658 0.48105 0.48665 0.49512 0.52943 0.53160 0.55199 0.61075 0.62608 0.71231 -2.57542435e-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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0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00004 0.00006 0.00005 0.00008 0.00006 0.00009 0.00000 0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00003 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00002 -0.00001 -0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00001 -0.00000 -0.00001 3.34647 2.70738 1.83584 2.57223 2.76105 2.53808 2.50083 2.50911 2.56793 2.93188 2.98631 2.91354 2.89539 2.92435 2.07477 2.93507 2.91255 2.06521 2.89689 2.06460 2.06847 2.06535 2.07006 2.90445 2.90421 2.07230 2.05798 2.05952 2.85728 2.06444 2.07139 2.06279 2.06869 2.06865 2.06892 2.07101 2.06797 2.64547 2.64239 2.03892 2.63047 2.05052 2.63498 2.04898 2.62762 2.04621 2.62526 2.04680 2.03843 1.90059 2.11260 1.90745 2.26280 1.79881 1.79937 1.86344 1.99632 1.90355 1.81526 1.94967 1.93375 1.81244 2.06071 1.78851 2.05903 1.85764 1.85848 1.84004 2.00838 1.89449 1.93793 1.90012 1.88048 1.78672 1.96608 1.93521 1.96974 1.93365 1.87321 1.84963 1.95249 1.90858 1.97945 1.90322 1.86979 2.00213 1.91846 1.86990 1.90703 1.89011 1.87139 1.97500 1.85922 1.87355 1.92927 1.91899 1.90538 2.01845 1.90503 1.86580 1.91868 1.88619 1.86277 1.97855 1.93656 1.91928 1.87781 1.87331 1.87423 1.93918 1.93584 1.94232 1.87848 1.88272 1.88272 2.09846 2.12381 2.06085 1.92463 2.14291 2.21564 2.12077 2.08936 2.07304 2.11936 2.08745 2.07632 2.07272 2.10650 2.10391 2.07334 2.10555 2.10428 1.99449 2.12767 2.16099 2.08074 2.08318 2.11925 2.85862 -1.42683 0.74933 3.11818 0.00175 1.08121 -3.07851 -1.03925 -2.09123 0.03223 2.07150 0.00164 3.13829 -3.11196 0.02470 -0.00464 3.12855 -0.00417 -3.14057 0.00561 -3.12739 2.70972 -1.25635 0.77819 0.59266 2.90978 -1.33887 -1.49386 0.82326 2.85780 -2.22823 -0.08676 2.02137 -0.20240 1.93907 -2.23598 1.89490 -2.24682 -0.13869 -1.12404 3.07553 0.97064 3.10346 1.01984 -1.08505 1.08832 -0.99530 -3.10018 -0.75764 -2.87814 1.30538 -3.07572 1.08696 -1.01270 1.12271 -0.99779 -3.09745 -1.58246 2.54386 0.51602 0.61979 -1.53707 2.71828 2.70410 0.54724 -1.48060 -0.26068 -2.42622 1.78848 -2.44665 1.67099 -0.39749 1.76907 -0.39647 -2.46495 1.32004 -0.85371 -2.86234 -2.87502 1.23442 -0.77422 -0.79574 -2.96948 1.30507 0.62809 2.77670 -1.42466 2.74608 -1.38849 0.69334 -1.43604 0.71257 2.79440 0.95923 -1.15604 3.05618 3.12218 1.00691 -1.06405 -1.12803 3.03989 0.96893 -3.13792 1.05658 -1.03955 0.93382 -1.15487 3.03219 -1.11102 3.08348 0.98735 1.14360 -2.01022 -2.97293 0.15643 -0.94610 2.18326 3.13966 -0.00527 0.00987 -3.13506 -3.14033 0.01248 -0.01072 -3.14110 -0.00008 3.12976 -3.13836 -0.00853 0.00177 -3.13255 3.13222 -0.00211 3.12581 -0.00935 -0.00405 -3.13920 -3.12663 0.00852 0.00770 -3.14033 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000001 0.000473 0.000089 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.825276e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 2 3 3 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 17 18 18 19 19 20 20 21 21 22 23 6 35 4 12 17 22 17 22 7 8 12 9 11 24 10 13 25 10 26 27 28 29 14 15 30 31 32 16 33 34 36 37 38 39 40 41 18 19 42 20 43 21 44 23 45 23 46 47 1.7709 1.4327 0.9715 1.3612 1.4611 1.3431 1.3234 1.3278 1.3589 1.5515 1.5803 1.5418 1.5322 1.5475 1.0979 1.5532 1.5413 1.0929 1.533 1.0925 1.0946 1.0929 1.0954 1.537 1.5368 1.0966 1.089 1.0899 1.512 1.0925 1.0961 1.0916 1.0947 1.0947 1.0948 1.0959 1.0943 1.3999 1.3983 1.0789 1.392 1.0851 1.3944 1.0843 1.3905 1.0828 1.3892 1.0831 1.0787 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 6 4 4 12 3 17 2 2 2 7 7 8 6 6 6 9 9 11 6 6 6 10 10 13 7 7 7 10 10 26 8 8 8 9 9 28 7 7 7 14 14 15 3 3 3 6 6 31 8 8 8 16 16 33 11 11 11 36 36 37 11 11 11 39 39 40 13 13 18 3 3 5 16 16 20 16 16 21 18 18 23 19 19 23 4 4 5 1 1 20 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 35 12 17 17 22 22 7 8 12 8 12 12 9 11 24 11 24 24 10 13 25 13 25 25 10 26 27 26 27 27 9 28 29 28 29 29 14 15 30 15 30 30 6 31 32 31 32 32 16 33 34 33 34 34 36 37 38 37 38 38 39 40 41 40 41 41 18 19 19 5 42 42 20 43 43 21 44 44 23 45 45 23 46 46 5 47 47 20 21 21 108.8954 121.0424 109.2898 129.6487 103.0635 103.0963 106.7681 114.3813 109.0643 104.0063 111.7074 110.7966 103.8448 118.0708 102.474 117.9735 106.435 106.4831 105.4265 115.0722 108.5466 111.0353 108.8678 107.7445 102.3715 112.6485 110.8792 112.8583 110.7898 107.3272 105.976 111.8695 109.3528 113.4148 109.0457 107.1312 114.7134 109.9195 107.137 109.2646 108.2957 107.2226 113.1587 106.5263 107.3465 110.5385 109.9504 109.1703 115.6495 109.1495 106.9029 109.932 108.071 106.7284 113.363 110.9569 109.9666 107.5903 107.3326 107.3853 111.1071 110.9155 111.2869 107.6287 107.8717 107.8719 120.2338 121.6847 118.0778 110.2725 122.7799 126.9469 121.5114 119.7119 118.7764 121.4306 119.6023 118.9641 118.7582 120.6933 120.545 118.7936 120.6389 120.5661 114.2769 121.9063 123.815 119.2179 119.3575 121.4236 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 35 35 35 12 17 4 4 4 17 17 17 4 4 12 12 3 3 22 22 17 17 2 2 2 8 8 8 12 12 12 2 2 2 7 7 7 12 12 12 2 2 2 7 7 7 8 8 8 6 6 6 11 11 11 24 24 24 6 6 6 9 9 9 24 24 24 6 6 6 13 13 13 25 25 25 6 6 6 10 10 10 25 25 25 7 7 7 26 26 26 27 27 27 7 7 7 15 15 15 30 30 30 7 7 7 14 14 14 30 30 30 8 8 33 33 34 34 13 13 19 19 13 13 18 18 16 16 43 43 16 16 44 44 18 18 45 45 19 19 46 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 6 6 6 4 4 12 12 12 12 12 12 17 17 17 17 22 22 17 17 22 22 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 7 8 12 22 22 6 31 32 6 31 32 5 42 5 42 5 47 3 42 4 47 9 11 24 9 11 24 9 11 24 10 13 25 10 13 25 10 13 25 3 31 32 3 31 32 3 31 32 10 26 27 10 26 27 10 26 27 14 15 30 14 15 30 14 15 30 9 28 29 9 28 29 9 28 29 16 33 34 16 33 34 16 33 34 8 28 29 8 28 29 8 28 29 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 18 19 18 19 18 19 20 43 20 43 21 44 21 44 23 45 23 45 23 46 23 46 1 21 1 21 1 20 1 163.7862 -81.7519 42.9332 178.6633 0.1081 61.9452 -176.3901 -59.5484 -119.8259 1.8387 118.6805 0.0905 179.8073 -178.3018 1.415 -0.2753 179.2532 -0.2415 -179.9436 0.3294 -179.1889 155.258 -71.9815 44.5896 33.9586 166.7191 -76.7098 -85.5903 47.1702 163.7413 -127.6705 -4.9737 115.8148 -11.598 111.0987 -128.1127 108.568 -128.7353 -7.9467 -64.4012 176.2159 55.6154 177.8163 58.4335 -62.167 62.358 -57.0248 -177.6254 -43.411 -164.907 74.7912 -176.2274 62.2766 -58.0252 64.3253 -57.1708 -177.4725 -90.6715 145.7496 29.5629 35.5078 -88.0712 155.7422 154.9299 31.351 -84.8356 -14.9352 -139.0128 102.4723 -140.1824 95.7401 -22.7749 101.3605 -22.7171 -141.2321 75.6312 -48.9146 -164.0004 -164.728 70.7262 -44.3596 -45.5947 -170.1405 74.7737 35.9876 159.0947 -81.6252 157.3396 -79.5532 39.7268 -82.2779 40.8292 160.1093 54.9594 -66.2364 175.1063 178.8872 57.6914 -60.9659 -64.6316 174.1727 55.5153 -179.7888 60.5382 -59.5609 53.5049 -66.168 173.7329 -63.6561 176.6709 56.5718 65.5213 -115.1809 -170.3394 8.9584 -54.211 125.0868 179.889 -0.3025 0.5663 -179.6252 -179.9282 0.7157 -0.6159 -179.9719 -0.0045 179.3218 -179.8147 -0.4885 0.1027 -179.4818 179.4627 -0.1218 179.0959 -0.5361 -0.2313 -179.8633 -179.1435 0.488 0.4414 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0639073284 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.66509999999977 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.612686 0.000000 5.920773 2.934676 0.000000 5.009095 2.824436 1.336797 0.000000 4.813889 4.802099 2.170694 2.232059 0.000000 7.130491 1.407516 2.489215 3.028915 4.531353 0.000000 8.631034 2.378474 3.840941 4.473142 5.953740 1.545244 0.000000 6.824133 2.509076 3.034143 3.662560 4.613069 1.570635 2.450920 0.000000 9.196592 3.606537 4.381295 5.288267 6.306044 2.417112 1.522690 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1.089853 4.641194 2.918590 4.238030 4.914602 3.189011 5.391890 5.287591 6.131438 6.039082 3.852248 6.408186 3.671782 3.591338 4.632299 3.510556 4.993362 5.100744 2.316121 1.775745 0.000000 6.539155 2.622218 4.503653 4.554235 5.880885 2.788107 3.391466 2.161847 3.825734 2.866414 4.764079 4.178581 1.092455 5.956045 5.349849 2.146125 5.346679 3.416346 2.629616 4.577443 4.019927 5.397186 4.796137 2.881799 3.041380 4.442401 4.646720 3.650007 2.533053 4.863799 4.730750 4.866690 0.000000 6.495875 3.894107 4.730239 5.039991 5.698237 3.526175 4.225686 2.135269 4.053208 2.621358 5.750868 4.617571 1.096131 6.650237 6.488301 2.125063 5.163358 2.759080 3.258375 4.086577 4.444045 5.578080 4.754606 4.005750 2.533640 4.695582 4.675055 2.869008 2.437376 6.018884 4.864347 5.553303 1.756221 0.000000 5.779129 0.971484 2.493167 2.040633 4.117860 1.974289 3.239024 2.880150 4.372424 4.204524 3.904588 2.464444 3.026938 4.920922 4.984289 2.876011 3.721573 3.775980 2.766799 4.428865 3.597762 3.240645 4.332897 3.360518 3.285517 5.288583 4.742368 5.047290 4.567396 3.372976 3.504330 2.693086 3.027231 4.118067 0.000000 9.896387 4.269325 3.999877 4.972799 5.956459 3.336977 2.865391 4.415543 3.167393 4.408926 2.210079 2.698299 5.834892 1.091581 3.485834 6.565144 4.755149 7.046689 7.169612 8.004737 8.114896 5.998469 8.478016 3.895014 4.556937 3.690381 2.592666 4.919986 5.213664 2.559147 2.326759 2.328108 6.000540 6.517151 4.701980 0.000000 11.109420 5.011209 5.428068 6.391554 7.456632 4.051782 2.914817 4.896962 2.824806 4.339731 2.182707 4.005866 6.259787 1.094703 2.737956 7.299996 6.206616 7.930530 7.959126 9.054098 9.080472 7.486923 9.560786 3.710778 5.267135 2.782593 2.461864 4.836498 4.920146 3.067951 3.594178 3.819290 6.257082 6.782058 5.690597 1.764136 0.000000 11.098963 4.994036 5.431313 6.161430 7.462935 4.410618 3.529736 5.663955 4.095841 5.519133 2.170173 4.103516 6.936064 1.094682 2.749612 7.740345 6.347928 8.424207 8.148954 9.380996 9.132748 7.302629 9.688652 4.275269 6.033347 4.256877 3.818314 6.172435 6.093061 2.452495 3.997467 3.457777 6.851550 7.664323 5.554461 1.761210 1.764320 0.000000 11.466034 4.890837 6.561827 7.003501 8.740548 4.745570 3.489323 5.948249 4.353126 5.653554 2.184573 5.195779 6.838734 2.707468 1.094823 7.803591 7.718444 8.817810 7.989662 9.851054 9.110415 8.298281 9.963714 3.565111 6.693902 4.169733 4.686587 6.534973 5.782454 2.505885 5.409249 4.678541 6.372862 7.547856 5.689112 3.740869 2.998321 2.495464 0.000000 11.310094 4.760830 6.475787 7.095069 8.646915 4.304310 2.779966 5.108646 3.157889 4.427412 2.183002 5.054169 5.999046 2.807650 1.095931 7.206521 7.532752 8.203179 7.617400 9.390854 8.879758 8.350809 9.674002 2.724060 5.917234 2.661692 3.685913 5.233632 4.423055 3.059588 5.091024 4.902140 5.557425 6.505076 5.677525 3.808135 2.592467 3.185072 1.768175 0.000000 10.411616 3.870939 6.167051 6.452005 8.325896 3.973697 2.776974 5.008647 3.837799 4.784201 2.186445 4.899670 5.585080 3.470671 1.094320 6.590436 7.396499 7.751175 6.689568 8.811530 7.885044 7.763666 8.850602 2.332325 5.933984 3.716740 4.537318 5.790984 4.662505 2.462184 5.307279 4.627914 4.937644 6.276630 4.772794 4.352167 3.776109 3.727677 1.769613 1.770510 0.000000 6.794888 4.866590 2.130068 3.233267 2.156210 3.983935 5.094050 3.916058 5.017194 4.812902 5.766115 2.867929 4.927651 5.575687 7.267235 4.790733 1.078948 4.271339 5.698823 4.788870 6.108166 3.161550 5.686377 5.945754 2.991897 6.049486 4.443451 4.757239 5.822325 5.736969 2.518413 3.578843 5.798158 5.393093 4.528101 4.629841 5.996565 6.335168 7.893153 7.578639 7.692070 0.000000 4.871218 4.673670 3.839598 4.098544 3.742340 4.249854 5.512397 3.088579 5.389009 4.170054 6.857397 4.509136 2.723503 7.425848 8.007609 2.154756 3.618955 1.085088 3.387348 2.137579 3.869739 3.993756 3.373816 5.727984 2.457355 6.313554 5.524882 4.079548 4.604263 6.906177 4.686210 5.520283 3.769618 2.673309 4.363135 6.904470 7.722587 8.395657 8.950813 8.197145 7.978584 3.876080 0.000000 4.875544 2.913008 4.682551 4.025191 5.597193 3.895410 4.912870 3.839303 5.788315 5.035181 5.919695 4.882060 2.749699 7.180416 6.583683 2.151449 5.557670 3.386131 1.084273 3.870249 2.141076 4.674801 3.375306 4.483066 4.380621 6.528718 6.461321 5.795830 4.893777 5.564443 5.760371 5.330322 2.387423 3.538437 2.681934 7.121318 7.769950 7.889103 7.426697 7.110935 6.016310 6.357039 4.289822 0.000000 2.871394 5.992138 4.770024 4.461122 3.595118 5.975275 7.441343 5.222535 7.603926 6.520424 8.602677 5.931613 4.680946 9.180684 9.830284 3.417137 4.302169 2.156113 3.868815 1.082810 3.404205 3.702362 2.153195 7.652958 4.602073 8.595211 7.678221 6.519527 6.938548 8.388443 6.297977 6.744218 5.532938 4.825109 5.331622 8.552695 9.663231 10.026785 10.681968 10.202375 9.726159 4.835567 2.467142 4.953025 0.000000 2.873894 4.752672 5.479185 4.400582 5.507443 5.734442 7.014326 5.704023 7.897976 7.110084 7.881500 6.227312 4.698890 8.990524 8.714433 3.416739 6.033084 3.867825 2.157956 3.404835 1.083123 4.435194 2.152556 6.775740 5.865451 8.760110 8.384391 7.716151 7.137749 7.329193 7.141465 6.597093 4.702541 5.355227 4.076548 8.736582 9.708356 9.613827 9.446577 9.356940 8.197219 6.992126 4.952843 2.471488 4.297166 0.000000 3.573062 4.717663 3.141641 2.103299 2.154447 5.079326 6.582864 5.375894 7.318690 6.894857 7.156359 4.488221 5.384163 7.644364 8.483303 4.252797 3.146622 3.915146 4.078826 3.371755 3.559999 1.078689 3.159128 6.977300 4.952495 8.388137 7.271964 7.297393 7.501449 6.546999 5.194726 4.744746 5.924637 6.174014 3.775365 6.968685 8.457062 8.176414 9.047131 9.178412 8.441441 4.175664 4.531357 4.777931 3.669408 3.975216 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5061867 0.1420859 0.1312296 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 672 672 672 672 672 MxSgAt= 47 MxSgA2= 47. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2173.5252347929 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 -0.0606439540 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2218.4653247773 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 -0.0672553776 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2167.4251306869 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 -0.0606960177 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2173.2923011060 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 -0.0606749445 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2183.5336764159 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 -0.0619010691 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2181.9891751945 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 -0.0620102593 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2191.1580671529 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 -0.0627977969 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2196.5244532433 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 -0.0635333063 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2195.7457291489 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 -0.0634389467 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2193.3535958540 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 -0.0630970907 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2193.6342564695 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 -0.0631442529 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2193.4229921709 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 -0.0631291986 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2193.5077538973 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 -0.0631376012 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2193.5427054692 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 -0.0631429581 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2193.4730079438 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 -0.0631349768 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2193.5384727078 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 -0.0631417971 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 658 RedAO= T EigKep= 1.10D-06 NBF= 658 NBsUse= 656 1.00D-06 EigRej= 9.78D-07 NBFU= 656 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 672 671 672 672 672 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1399.75382922895 -1400.01691834793 -0.263089118986 -1400.37327686206 -0.356358514126 -1400.39018861965 -0.016911757593 -1400.40173363980 -0.011545020142 -1400.40214508064 -0.000411440847 -1400.40220927569 -0.000064195050 -1400.40221284234 -0.000003566652 -1400.40221315909 -0.000000316748 -1400.40221320845 -0.000000049360 -1400.40221321136 -0.000000002907 -1400.40221321173 -0.000000000374 -1400.40221321190 -0.000000000170 -1400.40221321182 0.000000000079 -1400.40221321201 -0.000000000188 -1400.40221321 15 1.395726895260e+03 -7.701275178645e+03 2.694239056681e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773927493 LenY= 3773463051 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. -2.33473346e+00 -1.94802791e-01 1.25838169e+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 0.013781079 0.005773309 -0.001210989 0.003691212 0.000138481 -0.013287605 -0.010727108 -0.002337700 0.004562907 0.000774451 -0.000694334 -0.018929891 0.012378011 0.003838155 0.008838522 -0.006286040 0.000718707 0.009850845 -0.001953307 -0.001091741 -0.002651178 0.002752415 -0.001927323 0.004155745 -0.004597180 -0.001352826 0.003654329 -0.001024015 -0.004258010 0.002626680 0.000333389 0.001546861 -0.002065924 -0.007380535 0.003152046 0.001059524 0.000314733 -0.003655944 -0.001358370 -0.001435935 0.003841371 0.003570161 -0.003094531 -0.001451267 -0.003293668 -0.001039653 -0.001872007 -0.000016384 -0.008960643 -0.001346879 0.014661183 -0.001528501 -0.000994038 0.004599477 -0.002090684 -0.001703656 -0.004339419 0.002416592 -0.000142111 0.004544146 0.001223023 0.000450692 -0.005183946 0.015909136 0.005438268 -0.007400616 -0.006853163 -0.002390025 0.000763436 0.001157281 0.000854899 -0.000163833 0.000228315 0.000699476 -0.001330330 -0.001004288 -0.000190480 -0.000608616 0.000271131 0.000833708 -0.000060735 0.000305848 -0.000306324 0.001533093 0.000199803 -0.000775153 -0.000913744 0.001246076 -0.000053924 0.000063633 0.000116947 -0.001148966 0.000180967 0.000918209 -0.000868550 -0.001268001 -0.000593607 0.001166238 -0.000833348 0.000220629 -0.000719231 0.001135014 0.001949122 0.001108360 0.000134946 0.000984727 -0.000004136 0.000510828 -0.000843363 -0.001587488 0.000618682 -0.001126859 0.001310297 -0.001302479 -0.001125444 0.001782637 -0.000534137 -0.000577932 -0.001171044 0.001579129 0.001270445 -0.000914173 -0.001428600 -0.000473070 -0.000282115 -0.000070546 -0.000777787 -0.000085446 0.000625260 -0.000979372 0.000035961 -0.000582687 0.000891758 0.000609841 0.000474826 0.000827015 0.000490695 -0.000717384 0.000311670 -0.000465110 -0.000190901 0.018929891 0.004120815 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1400.40550660000 -1400.40553677949 -0.000030179493 -1400.40553679715 -0.000000017660 -1400.40553702800 -0.000000230842 -1400.40553703259 -0.000000004597 -1400.40553703533 -0.000000002732 -1400.40553703526 0.000000000065 -1400.40553703537 -0.000000000106 -1400.40553703552 -0.000000000152 -1400.40553704 9 1.395095544838e+03 -7.665918331767e+03 2.676947881612e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773927493 LenY= 3773463051 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT204611.600S Fri Jul 23 17:00:02 2021 -2.45663155e+00 -1.84992059e-01 1.30831864e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1400.405537 9.085E-9 3.872E-6 -6.9937934,1.1636892,5.8301042,-3.2152285,-6.7996548,-1.9434117 C01 [X(C18H24Cl1N3O1)] -2.472189 -0.601602 1.1433787 0.000003613 0.000010014 0.000003392 -0.000000698 0.000000195 -0.000001774 -0.000008417 0.000004850 0.000006763 0.000003021 -0.000005762 0.000010970 0.000000596 -0.000005549 0.000002496 -0.000000935 -0.000002750 0.000001059 0.000001218 -0.000001072 -0.000000496 -0.000000130 0.000004495 -0.000002554 0.000001051 -0.000003706 -0.000003706 0.000001453 -0.000006766 -0.000006165 0.000000520 -0.000000866 -0.000000769 -0.000005799 -0.000004467 0.000006909 0.000002947 0.000001198 -0.000004492 -0.000002911 -0.000004003 0.000000488 0.000001143 -0.000000058 -0.000002276 0.000001588 0.000001829 -0.000004913 -0.000006547 -0.000005683 0.000002875 0.000001019 0.000001939 0.000000673 0.000000204 0.000007817 0.000000164 0.000001301 0.000003003 0.000002592 0.000003047 0.000006849 0.000000540 0.000001089 0.000016415 0.000003579 -0.000004334 0.000003757 0.000001468 0.000001826 -0.000000159 -0.000003294 0.000001917 -0.000002814 -0.000001623 0.000001512 -0.000005237 -0.000005016 -0.000001282 -0.000007000 -0.000002027 0.000000935 -0.000004962 -0.000004968 0.000002203 -0.000003915 -0.000005474 -0.000001456 0.000000851 0.000001500 -0.000002201 -0.000001295 0.000001865 -0.000001974 -0.000001290 0.000002732 0.000003216 0.000001506 -0.000005287 0.000002827 0.000000379 -0.000004390 0.000000837 0.000003815 -0.000000105 -0.000000549 -0.000004226 0.000003245 -0.000001569 -0.000006402 -0.000000146 -0.000002249 -0.000003686 0.000002104 -0.000000017 -0.000000218 -0.000000854 0.000001318 -0.000002679 -0.000003186 0.000002086 0.000001426 -0.000003040 -0.000003541 -0.000005272 0.000003959 0.000000180 -0.000001351 -0.000001242 0.000002734 0.000006650 -0.000001350 -0.000000417 0.000001829 0.000001381 0.000001379 0.000009765 0.000001623 -0.000001753 0.000002607 0.000006771 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-BELVIS28 PAULAPLA Optimization ipconazole_RSS CONF5 octanol EM64L-G16RevC.01 135 C1[X(C18H24ClN3O)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.66509999999977 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization ipconazole_RSS CONF5 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RSS/octanol/CONF5/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 2 3 3 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 17 18 18 19 19 20 20 21 21 22 23 6 35 4 12 17 22 17 22 7 8 12 9 11 24 10 13 25 10 26 27 28 29 14 15 30 31 32 16 33 34 36 37 38 39 40 41 18 19 42 20 43 21 44 23 45 23 46 47 1.7709 1.4327 0.9715 1.3612 1.4611 1.3431 1.3234 1.3278 1.3589 1.5515 1.5803 1.5418 1.5322 1.5475 1.0979 1.5532 1.5413 1.0929 1.533 1.0925 1.0946 1.0929 1.0954 1.537 1.5368 1.0966 1.089 1.0899 1.512 1.0925 1.0961 1.0916 1.0947 1.0947 1.0948 1.0959 1.0943 1.3999 1.3983 1.0789 1.392 1.0851 1.3944 1.0843 1.3905 1.0828 1.3892 1.0831 1.0787 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 6 4 4 12 3 17 2 2 2 7 7 8 6 6 6 9 9 11 6 6 6 10 10 13 7 7 7 10 10 26 8 8 8 9 9 28 7 7 7 14 14 15 3 3 3 6 6 31 8 8 8 16 16 33 11 11 11 36 36 37 11 11 11 39 39 40 13 13 18 3 3 5 16 16 20 16 16 21 18 18 23 19 19 23 4 4 5 1 1 20 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 35 12 17 17 22 22 7 8 12 8 12 12 9 11 24 11 24 24 10 13 25 13 25 25 10 26 27 26 27 27 9 28 29 28 29 29 14 15 30 15 30 30 6 31 32 31 32 32 16 33 34 33 34 34 36 37 38 37 38 38 39 40 41 40 41 41 18 19 19 5 42 42 20 43 43 21 44 44 23 45 45 23 46 46 5 47 47 20 21 21 108.8954 121.0424 109.2898 129.6487 103.0635 103.0963 106.7681 114.3813 109.0643 104.0063 111.7074 110.7966 103.8448 118.0708 102.474 117.9735 106.435 106.4831 105.4265 115.0722 108.5466 111.0353 108.8678 107.7445 102.3715 112.6485 110.8792 112.8583 110.7898 107.3272 105.976 111.8695 109.3528 113.4148 109.0457 107.1312 114.7134 109.9195 107.137 109.2646 108.2957 107.2226 113.1587 106.5263 107.3465 110.5385 109.9504 109.1703 115.6495 109.1495 106.9029 109.932 108.071 106.7284 113.363 110.9569 109.9666 107.5903 107.3326 107.3853 111.1071 110.9155 111.2869 107.6287 107.8717 107.8719 120.2338 121.6847 118.0778 110.2725 122.7799 126.9469 121.5114 119.7119 118.7764 121.4306 119.6023 118.9641 118.7582 120.6933 120.545 118.7936 120.6389 120.5661 114.2769 121.9063 123.815 119.2179 119.3575 121.4236 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 35 35 35 12 17 4 4 4 17 17 17 4 4 12 12 3 3 22 22 17 17 2 2 2 8 8 8 12 12 12 2 2 2 7 7 7 12 12 12 2 2 2 7 7 7 8 8 8 6 6 6 11 11 11 24 24 24 6 6 6 9 9 9 24 24 24 6 6 6 13 13 13 25 25 25 6 6 6 10 10 10 25 25 25 7 7 7 26 26 26 27 27 27 7 7 7 15 15 15 30 30 30 7 7 7 14 14 14 30 30 30 8 8 33 33 34 34 13 13 19 19 13 13 18 18 16 16 43 43 16 16 44 44 18 18 45 45 19 19 46 46 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 6 6 6 4 4 12 12 12 12 12 12 17 17 17 17 22 22 17 17 22 22 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 7 8 12 22 22 6 31 32 6 31 32 5 42 5 42 5 47 3 42 4 47 9 11 24 9 11 24 9 11 24 10 13 25 10 13 25 10 13 25 3 31 32 3 31 32 3 31 32 10 26 27 10 26 27 10 26 27 14 15 30 14 15 30 14 15 30 9 28 29 9 28 29 9 28 29 16 33 34 16 33 34 16 33 34 8 28 29 8 28 29 8 28 29 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 18 19 18 19 18 19 20 43 20 43 21 44 21 44 23 45 23 45 23 46 23 46 1 21 1 21 1 20 1 20 163.7862 -81.7519 42.9332 178.6633 0.1081 61.9452 -176.3901 -59.5484 -119.8259 1.8387 118.6805 0.0905 179.8073 -178.3018 1.415 -0.2753 179.2532 -0.2415 -179.9436 0.3294 -179.1889 155.258 -71.9815 44.5896 33.9586 166.7191 -76.7098 -85.5903 47.1702 163.7413 -127.6705 -4.9737 115.8148 -11.598 111.0987 -128.1127 108.568 -128.7353 -7.9467 -64.4012 176.2159 55.6154 177.8163 58.4335 -62.167 62.358 -57.0248 -177.6254 -43.411 -164.907 74.7912 -176.2274 62.2766 -58.0252 64.3253 -57.1708 -177.4725 -90.6715 145.7496 29.5629 35.5078 -88.0712 155.7422 154.9299 31.351 -84.8356 -14.9352 -139.0128 102.4723 -140.1824 95.7401 -22.7749 101.3605 -22.7171 -141.2321 75.6312 -48.9146 -164.0004 -164.728 70.7262 -44.3596 -45.5947 -170.1405 74.7737 35.9876 159.0947 -81.6252 157.3396 -79.5532 39.7268 -82.2779 40.8292 160.1093 54.9594 -66.2364 175.1063 178.8872 57.6914 -60.9659 -64.6316 174.1727 55.5153 -179.7888 60.5382 -59.5609 53.5049 -66.168 173.7329 -63.6561 176.6709 56.5718 65.5213 -115.1809 -170.3394 8.9584 -54.211 125.0868 179.889 -0.3025 0.5663 -179.6252 -179.9282 0.7157 -0.6159 -179.9719 -0.0045 179.3218 -179.8147 -0.4885 0.1027 -179.4818 179.4627 -0.1218 179.0959 -0.5361 -0.2313 -179.8633 -179.1435 0.488 0.4414 -179.9271 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00213 0.00262 0.00340 0.00404 0.00489 0.00552 0.00687 0.00893 0.00952 0.01078 0.01666 0.01713 0.01774 0.01943 0.02025 0.02124 0.02229 0.02243 0.02446 0.02620 0.02680 0.02881 0.02928 0.03678 0.03693 0.03857 0.03900 0.04013 0.04026 0.04128 0.04245 0.04318 0.04354 0.04489 0.04553 0.04577 0.04596 0.04758 0.04779 0.04894 0.05145 0.05344 0.05461 0.05868 0.05982 0.06289 0.06620 0.06922 0.07331 0.07615 0.07814 0.08185 0.08511 0.09329 0.10946 0.11059 0.11189 0.11447 0.11725 0.11791 0.11824 0.12167 0.12462 0.12620 0.13159 0.13924 0.14083 0.14258 0.14767 0.14997 0.15031 0.17483 0.18039 0.18200 0.18599 0.18891 0.18995 0.19259 0.19421 0.19829 0.20398 0.21417 0.22168 0.23083 0.24062 0.24322 0.24713 0.25160 0.25885 0.26222 0.26768 0.27407 0.27933 0.28735 0.29176 0.29571 0.30895 0.31249 0.32193 0.32429 0.32568 0.32677 0.32740 0.32793 0.32963 0.33023 0.33063 0.33433 0.33476 0.33563 0.33726 0.33817 0.33875 0.34249 0.34674 0.35292 0.35393 0.35693 0.35770 0.35950 0.36089 0.37047 0.37220 0.38283 0.40851 0.40995 0.41802 0.45748 0.46194 0.46237 0.48233 0.50309 0.50828 0.57086 0.68389 Angle between quadratic step and forces= 72.77 degrees. 1 2 0.00007966 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 3.34645 2.70737 1.83584 2.57223 2.76104 2.53808 2.50082 2.50910 2.56793 2.93189 2.98632 2.91353 2.89539 2.92435 2.07477 2.93506 2.91255 2.06521 2.89689 2.06461 2.06848 2.06535 2.07005 2.90445 2.90421 2.07230 2.05798 2.05952 2.85729 2.06444 2.07139 2.06279 2.06869 2.06865 2.06892 2.07101 2.06797 2.64546 2.64239 2.03892 2.63046 2.05052 2.63498 2.04898 2.62761 2.04621 2.62526 2.04680 2.03843 1.90058 2.11259 1.90747 2.26280 1.79880 1.79937 1.86345 1.99633 1.90353 1.81525 1.94966 1.93377 1.81243 2.06072 1.78851 2.05903 1.85764 1.85848 1.84004 2.00839 1.89450 1.93793 1.90010 1.88050 1.78672 1.96609 1.93521 1.96975 1.93365 1.87321 1.84963 1.95249 1.90857 1.97946 1.90321 1.86979 2.00213 1.91846 1.86989 1.90703 1.89012 1.87139 1.97499 1.85923 1.87355 1.92926 1.91900 1.90538 2.01846 1.90502 1.86581 1.91868 1.88619 1.86276 1.97856 1.93656 1.91928 1.87780 1.87331 1.87423 1.93918 1.93584 1.94232 1.87847 1.88272 1.88272 2.09848 2.12380 2.06085 1.92462 2.14291 2.21564 2.12077 2.08937 2.07304 2.11936 2.08745 2.07632 2.07272 2.10650 2.10391 2.07334 2.10555 2.10428 1.99451 2.12767 2.16098 2.08074 2.08318 2.11924 2.85861 -1.42684 0.74933 3.11826 0.00189 1.08115 -3.07859 -1.03931 -2.09136 0.03209 2.07136 0.00158 3.13823 -3.11195 0.02470 -0.00481 3.12856 -0.00421 -3.14061 0.00575 -3.12744 2.70976 -1.25631 0.77823 0.59269 2.90980 -1.33884 -1.49383 0.82328 2.85782 -2.22827 -0.08681 2.02135 -0.20242 1.93904 -2.23599 1.89487 -2.24685 -0.13870 -1.12401 3.07555 0.97067 3.10348 1.01986 -1.08502 1.08835 -0.99527 -3.10015 -0.75766 -2.87817 1.30535 -3.07575 1.08693 -1.01273 1.12269 -0.99782 -3.09748 -1.58252 2.54381 0.51597 0.61973 -1.53713 2.71821 2.70404 0.54718 -1.48066 -0.26067 -2.42623 1.78848 -2.44664 1.67098 -0.39750 1.76907 -0.39649 -2.46496 1.32001 -0.85372 -2.86235 -2.87505 1.23441 -0.77422 -0.79578 -2.96951 1.30505 0.62810 2.77673 -1.42463 2.74609 -1.38847 0.69336 -1.43602 0.71260 2.79443 0.95922 -1.15604 3.05618 3.12217 1.00691 -1.06406 -1.12803 3.03989 0.96893 -3.13791 1.05659 -1.03953 0.93384 -1.15485 3.03221 -1.11101 3.08349 0.98736 1.14356 -2.01029 -2.97298 0.15635 -0.94616 2.18318 3.13966 -0.00528 0.00988 -3.13505 -3.14034 0.01249 -0.01075 -3.14110 -0.00008 3.12976 -3.13836 -0.00853 0.00179 -3.13255 3.13222 -0.00213 3.12581 -0.00936 -0.00404 -3.13921 -3.12664 0.00852 0.00770 -3.14032 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -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 -0.00002 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00000 0.00001 -0.00003 0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00002 -0.00002 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00002 -0.00000 -0.00002 0.00002 -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 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00002 -0.00002 -0.00002 0.00001 -0.00007 0.00010 0.00014 0.00013 0.00020 0.00024 0.00023 0.00004 0.00004 -0.00005 -0.00005 0.00008 -0.00002 0.00001 0.00001 -0.00006 0.00004 -0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00003 -0.00003 -0.00003 -0.00005 -0.00002 -0.00002 -0.00004 -0.00004 -0.00006 -0.00007 -0.00002 -0.00005 -0.00005 -0.00004 -0.00006 -0.00007 0.00003 0.00003 0.00004 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 0.00004 0.00003 0.00003 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 0.00005 0.00007 0.00007 0.00004 0.00007 0.00006 0.00007 0.00009 0.00009 0.00001 -0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00005 -0.00007 -0.00007 -0.00005 -0.00007 -0.00008 -0.00006 -0.00008 -0.00009 0.00001 0.00001 0.00001 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00009 0.00010 0.00011 0.00013 0.00012 0.00014 0.00002 0.00002 -0.00000 0.00000 -0.00001 -0.00003 0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00001 -0.00000 0.00002 0.00001 0.00001 0.00000 3.34648 2.70738 1.83584 2.57223 2.76104 2.53808 2.50082 2.50911 2.56792 2.93188 2.98630 2.91354 2.89539 2.92435 2.07477 2.93507 2.91256 2.06521 2.89690 2.06460 2.06847 2.06535 2.07005 2.90445 2.90421 2.07230 2.05798 2.05952 2.85728 2.06444 2.07139 2.06279 2.06869 2.06865 2.06892 2.07101 2.06797 2.64547 2.64238 2.03892 2.63046 2.05052 2.63498 2.04898 2.62762 2.04621 2.62526 2.04680 2.03843 1.90060 2.11259 1.90746 2.26281 1.79881 1.79938 1.86344 1.99633 1.90354 1.81526 1.94966 1.93377 1.81244 2.06072 1.78851 2.05904 1.85764 1.85848 1.84004 2.00839 1.89451 1.93793 1.90011 1.88047 1.78673 1.96608 1.93521 1.96974 1.93365 1.87321 1.84963 1.95249 1.90858 1.97944 1.90322 1.86979 2.00213 1.91846 1.86990 1.90703 1.89011 1.87139 1.97500 1.85924 1.87354 1.92929 1.91898 1.90538 2.01845 1.90504 1.86579 1.91869 1.88619 1.86277 1.97855 1.93657 1.91928 1.87781 1.87331 1.87423 1.93919 1.93584 1.94232 1.87848 1.88272 1.88272 2.09846 2.12381 2.06085 1.92462 2.14291 2.21564 2.12077 2.08936 2.07304 2.11936 2.08745 2.07632 2.07271 2.10650 2.10391 2.07334 2.10555 2.10428 1.99450 2.12767 2.16099 2.08074 2.08318 2.11925 2.85859 -1.42686 0.74931 3.11827 0.00182 1.08125 -3.07845 -1.03918 -2.09116 0.03233 2.07160 0.00162 3.13827 -3.11201 0.02464 -0.00472 3.12854 -0.00421 -3.14060 0.00569 -3.12739 2.70976 -1.25631 0.77823 0.59269 2.90981 -1.33883 -1.49384 0.82328 2.85782 -2.22828 -0.08682 2.02132 -0.20245 1.93901 -2.23604 1.89485 -2.24687 -0.13874 -1.12405 3.07548 0.97060 3.10346 1.01981 -1.08507 1.08832 -0.99533 -3.10021 -0.75764 -2.87814 1.30539 -3.07572 1.08696 -1.01270 1.12271 -0.99779 -3.09745 -1.58248 2.54384 0.51600 0.61977 -1.53709 2.71826 2.70408 0.54722 -1.48062 -0.26062 -2.42616 1.78855 -2.44660 1.67104 -0.39743 1.76914 -0.39640 -2.46487 1.32002 -0.85373 -2.86237 -2.87503 1.23440 -0.77423 -0.79577 -2.96952 1.30503 0.62805 2.77666 -1.42470 2.74604 -1.38854 0.69329 -1.43608 0.71252 2.79435 0.95924 -1.15603 3.05619 3.12219 1.00692 -1.06404 -1.12802 3.03990 0.96893 -3.13792 1.05658 -1.03955 0.93382 -1.15487 3.03219 -1.11102 3.08348 0.98735 1.14365 -2.01018 -2.97288 0.15648 -0.94604 2.18331 3.13967 -0.00526 0.00988 -3.13505 -3.14035 0.01247 -0.01074 -3.14111 -0.00008 3.12975 -3.13836 -0.00853 0.00178 -3.13255 3.13222 -0.00211 3.12580 -0.00936 -0.00405 -3.13921 -3.12662 0.00853 0.00771 -3.14032 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000001 0.000534 0.000080 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.296358e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 2 3 3 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 17 18 18 19 19 20 20 21 21 22 23 6 35 4 12 17 22 17 22 7 8 12 9 11 24 10 13 25 10 26 27 28 29 14 15 30 31 32 16 33 34 36 37 38 39 40 41 18 19 42 20 43 21 44 23 45 23 46 47 1.7709 1.4327 0.9715 1.3612 1.4611 1.3431 1.3234 1.3278 1.3589 1.5515 1.5803 1.5418 1.5322 1.5475 1.0979 1.5532 1.5413 1.0929 1.533 1.0925 1.0946 1.0929 1.0954 1.537 1.5368 1.0966 1.089 1.0899 1.512 1.0925 1.0961 1.0916 1.0947 1.0947 1.0948 1.0959 1.0943 1.3999 1.3983 1.0789 1.392 1.0851 1.3944 1.0843 1.3905 1.0828 1.3892 1.0831 1.0787 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 6 4 4 12 3 17 2 2 2 7 7 8 6 6 6 9 9 11 6 6 6 10 10 13 7 7 7 10 10 26 8 8 8 9 9 28 7 7 7 14 14 15 3 3 3 6 6 31 8 8 8 16 16 33 11 11 11 36 36 37 11 11 11 39 39 40 13 13 18 3 3 5 16 16 20 16 16 21 18 18 23 19 19 23 4 4 5 1 1 20 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 35 12 17 17 22 22 7 8 12 8 12 12 9 11 24 11 24 24 10 13 25 13 25 25 10 26 27 26 27 27 9 28 29 28 29 29 14 15 30 15 30 30 6 31 32 31 32 32 16 33 34 33 34 34 36 37 38 37 38 38 39 40 41 40 41 41 18 19 19 5 42 42 20 43 43 21 44 44 23 45 45 23 46 46 5 47 47 20 21 21 108.8954 121.0424 109.2898 129.6487 103.0635 103.0963 106.7681 114.3813 109.0643 104.0063 111.7074 110.7966 103.8448 118.0708 102.474 117.9735 106.435 106.4831 105.4265 115.0722 108.5466 111.0353 108.8678 107.7445 102.3715 112.6485 110.8792 112.8583 110.7898 107.3272 105.976 111.8695 109.3528 113.4148 109.0457 107.1312 114.7134 109.9195 107.137 109.2646 108.2957 107.2226 113.1587 106.5263 107.3465 110.5385 109.9504 109.1703 115.6495 109.1495 106.9029 109.932 108.071 106.7284 113.363 110.9569 109.9666 107.5903 107.3326 107.3853 111.1071 110.9155 111.2869 107.6287 107.8717 107.8719 120.2338 121.6847 118.0778 110.2725 122.7799 126.9469 121.5114 119.7119 118.7764 121.4306 119.6023 118.9641 118.7582 120.6933 120.545 118.7936 120.6389 120.5661 114.2769 121.9063 123.815 119.2179 119.3575 121.4236 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 35 35 35 12 17 4 4 4 17 17 17 4 4 12 12 3 3 22 22 17 17 2 2 2 8 8 8 12 12 12 2 2 2 7 7 7 12 12 12 2 2 2 7 7 7 8 8 8 6 6 6 11 11 11 24 24 24 6 6 6 9 9 9 24 24 24 6 6 6 13 13 13 25 25 25 6 6 6 10 10 10 25 25 25 7 7 7 26 26 26 27 27 27 7 7 7 15 15 15 30 30 30 7 7 7 14 14 14 30 30 30 8 8 33 33 34 34 13 13 19 19 13 13 18 18 16 16 43 43 16 16 44 44 18 18 45 45 19 19 46 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 6 6 6 4 4 12 12 12 12 12 12 17 17 17 17 22 22 17 17 22 22 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 7 8 12 22 22 6 31 32 6 31 32 5 42 5 42 5 47 3 42 4 47 9 11 24 9 11 24 9 11 24 10 13 25 10 13 25 10 13 25 3 31 32 3 31 32 3 31 32 10 26 27 10 26 27 10 26 27 14 15 30 14 15 30 14 15 30 9 28 29 9 28 29 9 28 29 16 33 34 16 33 34 16 33 34 8 28 29 8 28 29 8 28 29 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 18 19 18 19 18 19 20 43 20 43 21 44 21 44 23 45 23 45 23 46 23 46 1 21 1 21 1 20 1 163.7862 -81.7519 42.9332 178.6633 0.1081 61.9452 -176.3901 -59.5484 -119.8259 1.8387 118.6805 0.0905 179.8073 -178.3018 1.415 -0.2753 179.2532 -0.2415 -179.9436 0.3294 -179.1889 155.258 -71.9815 44.5896 33.9586 166.7191 -76.7098 -85.5903 47.1702 163.7413 -127.6705 -4.9737 115.8148 -11.598 111.0987 -128.1127 108.568 -128.7353 -7.9467 -64.4012 176.2159 55.6154 177.8163 58.4335 -62.167 62.358 -57.0248 -177.6254 -43.411 -164.907 74.7912 -176.2274 62.2766 -58.0252 64.3253 -57.1708 -177.4725 -90.6715 145.7496 29.5629 35.5078 -88.0712 155.7422 154.9299 31.351 -84.8356 -14.9352 -139.0128 102.4723 -140.1824 95.7401 -22.7749 101.3605 -22.7171 -141.2321 75.6312 -48.9146 -164.0004 -164.728 70.7262 -44.3596 -45.5947 -170.1405 74.7737 35.9876 159.0947 -81.6252 157.3396 -79.5532 39.7268 -82.2779 40.8292 160.1093 54.9594 -66.2364 175.1063 178.8872 57.6914 -60.9659 -64.6316 174.1727 55.5153 -179.7888 60.5382 -59.5609 53.5049 -66.168 173.7329 -63.6561 176.6709 56.5718 65.5213 -115.1809 -170.3394 8.9584 -54.211 125.0868 179.889 -0.3025 0.5663 -179.6252 -179.9282 0.7157 -0.6159 -179.9719 -0.0045 179.3218 -179.8147 -0.4885 0.1027 -179.4818 179.4627 -0.1218 179.0959 -0.5361 -0.2313 -179.8633 -179.1435 0.488 0.4414 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2193.5384727078 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 -0.0631417971 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 6.613564 0.000000 6.013123 2.957213 0.000000 5.061444 2.865366 1.361164 0.000000 4.937543 4.832231 2.191489 2.253143 0.000000 7.179623 1.432681 2.506723 3.079564 4.553633 0.000000 8.672274 2.396296 3.871650 4.530056 5.991658 1.551488 0.000000 6.875959 2.533601 3.051963 3.711050 4.610057 1.580293 2.468047 0.000000 9.271860 3.638311 4.413088 5.351288 6.336028 2.427415 1.532174 2.464337 0.000000 8.344439 3.607471 4.318275 5.155321 5.938647 2.493077 2.388303 1.553166 1.532968 0.000000 9.616347 3.136834 4.469245 5.061391 6.657898 2.657336 1.547498 3.921475 2.639440 3.857968 0.000000 7.213329 2.423347 1.461077 2.457359 3.619472 1.541776 2.560014 2.569929 3.182665 3.485582 3.062533 0.000000 6.075433 2.828732 3.902057 4.100165 5.076911 2.633827 3.540406 1.541255 3.727003 2.550743 4.993964 3.778542 0.000000 10.421005 4.313175 4.734113 5.579836 6.810593 3.520728 2.597266 4.651895 3.027444 4.444149 1.536969 3.324453 5.976125 0.000000 10.722995 4.110329 5.939025 6.418013 8.129956 3.883096 2.525309 4.966287 3.401481 4.621149 1.536844 4.558767 5.820216 2.506553 0.000000 4.563533 3.156982 3.686506 3.482635 4.314900 3.339008 4.607737 2.584403 4.996223 3.918162 5.902231 4.100777 1.512012 6.854270 6.864088 0.000000 5.934234 4.220751 1.343095 2.205568 1.327757 3.617921 4.930879 3.725316 5.151998 4.898879 5.594775 2.538294 4.541344 5.632247 7.093657 4.177160 0.000000 4.025260 4.211594 3.724160 3.626181 3.661873 4.127842 5.496022 3.212242 5.660557 4.513449 6.783284 4.485779 2.525389 7.513614 7.896916 1.399918 3.742264 0.000000 4.028185 3.207482 4.232941 3.583829 4.809042 3.930407 5.170756 3.638972 5.878964 4.983923 6.272804 4.702523 2.542122 7.382038 7.125695 1.398293 4.897532 2.399513 0.000000 2.733732 5.072843 4.290484 3.865013 3.576506 5.198963 6.659624 4.508703 6.949318 5.877199 7.830064 5.341531 3.815828 8.541519 8.988848 2.436061 4.129114 1.391982 2.786021 0.000000 2.734618 4.267566 4.742924 3.823885 4.753709 5.042821 6.392196 4.826316 7.131561 6.250985 7.388521 5.526947 3.828402 8.425642 8.313470 2.435761 5.208493 2.784709 1.394371 2.424375 0.000000 4.306516 4.103977 2.102000 1.323377 1.358888 4.227593 5.723329 4.535114 6.369817 6.007154 6.321247 3.504519 4.781888 6.717589 7.711366 3.865200 2.104084 3.547218 3.988921 3.367177 3.832536 0.000000 1.770868 5.075023 4.750247 3.942064 4.160093 5.567869 7.028411 5.159366 7.577621 6.607250 8.079745 5.790994 4.304695 8.938511 9.154883 2.792770 4.846537 2.394461 2.395885 1.390474 1.389230 3.507419 0.000000 8.705473 2.405217 4.577089 5.011872 6.632181 2.085285 1.097922 2.730977 2.122470 2.588244 2.136428 3.422539 3.352260 3.461010 2.504954 4.513430 5.686777 5.600646 4.927235 6.779119 6.229836 6.220930 7.027987 0.000000 6.568902 3.209491 2.620932 3.472624 3.841772 2.188683 3.251256 1.092862 3.043648 2.168986 4.566969 2.513976 2.143950 5.022213 5.773741 2.711225 2.929014 2.830848 3.922468 4.067042 4.898697 4.044438 4.935871 3.725975 0.000000 10.258249 4.468341 5.491784 6.403957 7.426665 3.408900 2.197820 3.421265 1.092542 2.201097 2.962793 4.214468 4.501346 3.286488 3.243312 5.876626 6.232075 6.604185 6.721924 7.926206 8.027153 7.451021 8.539231 2.469380 4.056883 0.000000 9.497285 4.148614 4.200186 5.328129 6.034187 2.786977 2.177410 2.895477 1.094590 2.176988 2.906236 2.982797 4.353236 2.738214 3.897151 5.463200 4.759060 5.911381 6.422785 7.140622 7.574919 6.253770 7.869522 3.048387 3.109362 1.761849 0.000000 8.642664 4.563376 4.742089 5.701843 6.091788 3.368905 3.364460 2.207140 2.208186 1.092937 4.744302 4.070059 3.115725 5.078855 5.536745 4.364348 5.042048 4.665340 5.590853 6.026955 6.777525 6.380784 6.941489 3.662832 2.348685 2.715402 2.459611 0.000000 8.606760 3.882543 5.154804 5.814349 6.763239 3.086787 2.789836 2.177132 2.155436 1.095426 4.252661 4.339086 2.548293 5.065021 4.699214 4.052604 5.818511 4.839396 4.996571 6.214636 6.340817 6.700164 6.838596 2.538036 2.992549 2.416748 3.050531 1.760620 0.000000 9.116339 2.743078 4.157189 4.507621 6.310947 2.690764 2.144151 4.189649 3.495620 4.496577 1.096615 2.917130 5.120791 2.150127 2.135991 5.784019 5.389116 6.686339 5.948673 7.588636 6.941160 5.802139 7.682687 2.601857 4.791999 3.973614 3.728914 5.428227 4.898198 0.000000 7.910761 3.369004 2.055718 3.315883 3.905946 2.177434 2.795933 2.785215 2.903244 3.329495 3.292530 1.089036 4.214411 3.130652 4.784244 4.699747 2.628089 4.906097 5.511888 5.836967 6.360199 4.142823 6.484154 3.803651 2.512791 3.905682 2.356829 3.681281 4.332033 3.440556 0.000000 7.722888 2.643530 2.066893 2.720724 4.139358 2.170603 2.817085 3.518605 3.722177 4.323141 2.744129 1.089853 4.641194 2.918590 4.238030 4.914602 3.189011 5.391890 5.287591 6.131438 6.039082 3.852248 6.408186 3.671782 3.591338 4.632299 3.510556 4.993362 5.100744 2.316121 1.775745 0.000000 6.539155 2.622218 4.503653 4.554235 5.880885 2.788107 3.391466 2.161847 3.825734 2.866414 4.764079 4.178581 1.092455 5.956045 5.349849 2.146125 5.346679 3.416346 2.629616 4.577443 4.019927 5.397186 4.796137 2.881799 3.041380 4.442401 4.646720 3.650007 2.533053 4.863799 4.730750 4.866690 0.000000 6.495875 3.894107 4.730239 5.039991 5.698237 3.526175 4.225686 2.135269 4.053208 2.621358 5.750868 4.617571 1.096131 6.650237 6.488301 2.125063 5.163358 2.759080 3.258375 4.086577 4.444045 5.578080 4.754606 4.005750 2.533640 4.695582 4.675055 2.869008 2.437376 6.018884 4.864347 5.553303 1.756221 0.000000 5.779129 0.971484 2.493167 2.040633 4.117860 1.974289 3.239024 2.880150 4.372424 4.204524 3.904588 2.464444 3.026938 4.920922 4.984289 2.876011 3.721573 3.775980 2.766799 4.428865 3.597762 3.240645 4.332897 3.360518 3.285517 5.288583 4.742368 5.047290 4.567396 3.372976 3.504330 2.693086 3.027231 4.118067 0.000000 9.896387 4.269325 3.999877 4.972799 5.956459 3.336977 2.865391 4.415543 3.167393 4.408926 2.210079 2.698299 5.834892 1.091581 3.485834 6.565144 4.755149 7.046689 7.169612 8.004737 8.114896 5.998469 8.478016 3.895014 4.556937 3.690381 2.592666 4.919986 5.213664 2.559147 2.326759 2.328108 6.000540 6.517151 4.701980 0.000000 11.109420 5.011209 5.428068 6.391554 7.456632 4.051782 2.914817 4.896962 2.824806 4.339731 2.182707 4.005866 6.259787 1.094703 2.737956 7.299996 6.206616 7.930530 7.959126 9.054098 9.080472 7.486923 9.560786 3.710778 5.267135 2.782593 2.461864 4.836498 4.920146 3.067951 3.594178 3.819290 6.257082 6.782058 5.690597 1.764136 0.000000 11.098963 4.994036 5.431313 6.161430 7.462935 4.410618 3.529736 5.663955 4.095841 5.519133 2.170173 4.103516 6.936064 1.094682 2.749612 7.740345 6.347928 8.424207 8.148954 9.380996 9.132748 7.302629 9.688652 4.275269 6.033347 4.256877 3.818314 6.172435 6.093061 2.452495 3.997467 3.457777 6.851550 7.664323 5.554461 1.761210 1.764320 0.000000 11.466034 4.890837 6.561827 7.003501 8.740548 4.745570 3.489323 5.948249 4.353126 5.653554 2.184573 5.195779 6.838734 2.707468 1.094823 7.803591 7.718444 8.817810 7.989662 9.851054 9.110415 8.298281 9.963714 3.565111 6.693902 4.169733 4.686587 6.534973 5.782454 2.505885 5.409249 4.678541 6.372862 7.547856 5.689112 3.740869 2.998321 2.495464 0.000000 11.310094 4.760830 6.475787 7.095069 8.646915 4.304310 2.779966 5.108646 3.157889 4.427412 2.183002 5.054169 5.999046 2.807650 1.095931 7.206521 7.532752 8.203179 7.617400 9.390854 8.879758 8.350809 9.674002 2.724060 5.917234 2.661692 3.685913 5.233632 4.423055 3.059588 5.091024 4.902140 5.557425 6.505076 5.677525 3.808135 2.592467 3.185072 1.768175 0.000000 10.411616 3.870939 6.167051 6.452005 8.325896 3.973697 2.776974 5.008647 3.837799 4.784201 2.186445 4.899670 5.585080 3.470671 1.094320 6.590436 7.396499 7.751175 6.689568 8.811530 7.885044 7.763666 8.850602 2.332325 5.933984 3.716740 4.537318 5.790984 4.662505 2.462184 5.307279 4.627914 4.937644 6.276630 4.772794 4.352167 3.776109 3.727677 1.769613 1.770510 0.000000 6.794888 4.866590 2.130068 3.233267 2.156210 3.983935 5.094050 3.916058 5.017194 4.812902 5.766115 2.867929 4.927651 5.575687 7.267235 4.790733 1.078948 4.271339 5.698823 4.788870 6.108166 3.161550 5.686377 5.945754 2.991897 6.049486 4.443451 4.757239 5.822325 5.736969 2.518413 3.578843 5.798158 5.393093 4.528101 4.629841 5.996565 6.335168 7.893153 7.578639 7.692070 0.000000 4.871218 4.673670 3.839598 4.098544 3.742340 4.249854 5.512397 3.088579 5.389009 4.170054 6.857397 4.509136 2.723503 7.425848 8.007609 2.154756 3.618955 1.085088 3.387348 2.137579 3.869739 3.993756 3.373816 5.727984 2.457355 6.313554 5.524882 4.079548 4.604263 6.906177 4.686210 5.520283 3.769618 2.673309 4.363135 6.904470 7.722587 8.395657 8.950813 8.197145 7.978584 3.876080 0.000000 4.875544 2.913008 4.682551 4.025191 5.597193 3.895410 4.912870 3.839303 5.788315 5.035181 5.919695 4.882060 2.749699 7.180416 6.583683 2.151449 5.557670 3.386131 1.084273 3.870249 2.141076 4.674801 3.375306 4.483066 4.380621 6.528718 6.461321 5.795830 4.893777 5.564443 5.760371 5.330322 2.387423 3.538437 2.681934 7.121318 7.769950 7.889103 7.426697 7.110935 6.016310 6.357039 4.289822 0.000000 2.871394 5.992138 4.770024 4.461122 3.595118 5.975275 7.441343 5.222535 7.603926 6.520424 8.602677 5.931613 4.680946 9.180684 9.830284 3.417137 4.302169 2.156113 3.868815 1.082810 3.404205 3.702362 2.153195 7.652958 4.602073 8.595211 7.678221 6.519527 6.938548 8.388443 6.297977 6.744218 5.532938 4.825109 5.331622 8.552695 9.663231 10.026785 10.681968 10.202375 9.726159 4.835567 2.467142 4.953025 0.000000 2.873894 4.752672 5.479185 4.400582 5.507443 5.734442 7.014326 5.704023 7.897976 7.110084 7.881500 6.227312 4.698890 8.990524 8.714433 3.416739 6.033084 3.867825 2.157956 3.404835 1.083123 4.435194 2.152556 6.775740 5.865451 8.760110 8.384391 7.716151 7.137749 7.329193 7.141465 6.597093 4.702541 5.355227 4.076548 8.736582 9.708356 9.613827 9.446577 9.356940 8.197219 6.992126 4.952843 2.471488 4.297166 0.000000 3.573062 4.717663 3.141641 2.103299 2.154447 5.079326 6.582864 5.375894 7.318690 6.894857 7.156359 4.488221 5.384163 7.644364 8.483303 4.252797 3.146622 3.915146 4.078826 3.371755 3.559999 1.078689 3.159128 6.977300 4.952495 8.388137 7.271964 7.297393 7.501449 6.546999 5.194726 4.744746 5.924637 6.174014 3.775365 6.968685 8.457062 8.176414 9.047131 9.178412 8.441441 4.175664 4.531357 4.777931 3.669408 3.975216 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5061867 0.1420859 0.1312296 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 658 RedAO= T EigKep= 1.10D-06 NBF= 658 NBsUse= 656 1.00D-06 EigRej= 9.78D-07 NBFU= 656 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 672 671 672 672 672 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1400.40553703527 -1400.40553704 1 1.395095546366e+03 -7.665918333394e+03 2.676947881712e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773927493 LenY= 3773463051 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 14546 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3774873600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 820000000 NMat= 141 IRICut= 352 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 5.05D-14 1.00D-09 XBig12= 2.50D+02 5.93D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 5.05D-14 1.00D-09 XBig12= 4.13D+01 9.86D-01. 141 vectors produced by pass 2 Test12= 5.05D-14 1.00D-09 XBig12= 2.74D-01 3.72D-02. 141 vectors produced by pass 3 Test12= 5.05D-14 1.00D-09 XBig12= 1.31D-03 2.40D-03. 141 vectors produced by pass 4 Test12= 5.05D-14 1.00D-09 XBig12= 3.72D-06 1.68D-04. 120 vectors produced by pass 5 Test12= 5.05D-14 1.00D-09 XBig12= 7.49D-09 8.55D-06. 31 vectors produced by pass 6 Test12= 5.05D-14 1.00D-09 XBig12= 1.02D-11 2.75D-07. 3 vectors produced by pass 7 Test12= 5.05D-14 1.00D-09 XBig12= 1.01D-14 6.75D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 859 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 324.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 385.550 37.055 274.988 -14.939 15.885 312.841 401.551 45.043 300.581 -17.272 26.850 367.807 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT157097.300S Fri Jul 23 19:43:48 2021 -2.45663194e+00 -1.84991676e-01 1.30831970e+00 3.85550213e+02 3.70549742e+01 2.74988046e+02 -1.49385050e+01 1.58848908e+01 3.12841393e+02 -9.1263 -4.2260 -0.0015 -0.0004 0.0020 9.3109 25.8593 37.5857 53.3079 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 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AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 23-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C18H24ClN3O)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.66509999999977 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RSS/octanol/CONF5/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction ipconazole_RSS CONF5 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2193.5384727078 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 -0.0631417971 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.613564 0.000000 6.013123 2.957213 0.000000 5.061444 2.865366 1.361164 0.000000 4.937543 4.832231 2.191489 2.253143 0.000000 7.179623 1.432681 2.506723 3.079564 4.553633 0.000000 8.672274 2.396296 3.871650 4.530056 5.991658 1.551488 0.000000 6.875959 2.533601 3.051963 3.711050 4.610057 1.580293 2.468047 0.000000 9.271860 3.638311 4.413088 5.351288 6.336028 2.427415 1.532174 2.464337 0.000000 8.344439 3.607471 4.318275 5.155321 5.938647 2.493077 2.388303 1.553166 1.532968 0.000000 9.616347 3.136834 4.469245 5.061391 6.657898 2.657336 1.547498 3.921475 2.639440 3.857968 0.000000 7.213329 2.423347 1.461077 2.457359 3.619472 1.541776 2.560014 2.569929 3.182665 3.485582 3.062533 0.000000 6.075433 2.828732 3.902057 4.100165 5.076911 2.633827 3.540406 1.541255 3.727003 2.550743 4.993964 3.778542 0.000000 10.421005 4.313175 4.734113 5.579836 6.810593 3.520728 2.597266 4.651895 3.027444 4.444149 1.536969 3.324453 5.976125 0.000000 10.722995 4.110329 5.939025 6.418013 8.129956 3.883096 2.525309 4.966287 3.401481 4.621149 1.536844 4.558767 5.820216 2.506553 0.000000 4.563533 3.156982 3.686506 3.482635 4.314900 3.339008 4.607737 2.584403 4.996223 3.918162 5.902231 4.100777 1.512012 6.854270 6.864088 0.000000 5.934234 4.220751 1.343095 2.205568 1.327757 3.617921 4.930879 3.725316 5.151998 4.898879 5.594775 2.538294 4.541344 5.632247 7.093657 4.177160 0.000000 4.025260 4.211594 3.724160 3.626181 3.661873 4.127842 5.496022 3.212242 5.660557 4.513449 6.783284 4.485779 2.525389 7.513614 7.896916 1.399918 3.742264 0.000000 4.028185 3.207482 4.232941 3.583829 4.809042 3.930407 5.170756 3.638972 5.878964 4.983923 6.272804 4.702523 2.542122 7.382038 7.125695 1.398293 4.897532 2.399513 0.000000 2.733732 5.072843 4.290484 3.865013 3.576506 5.198963 6.659624 4.508703 6.949318 5.877199 7.830064 5.341531 3.815828 8.541519 8.988848 2.436061 4.129114 1.391982 2.786021 0.000000 2.734618 4.267566 4.742924 3.823885 4.753709 5.042821 6.392196 4.826316 7.131561 6.250985 7.388521 5.526947 3.828402 8.425642 8.313470 2.435761 5.208493 2.784709 1.394371 2.424375 0.000000 4.306516 4.103977 2.102000 1.323377 1.358888 4.227593 5.723329 4.535114 6.369817 6.007154 6.321247 3.504519 4.781888 6.717589 7.711366 3.865200 2.104084 3.547218 3.988921 3.367177 3.832536 0.000000 1.770868 5.075023 4.750247 3.942064 4.160093 5.567869 7.028411 5.159366 7.577621 6.607250 8.079745 5.790994 4.304695 8.938511 9.154883 2.792770 4.846537 2.394461 2.395885 1.390474 1.389230 3.507419 0.000000 8.705473 2.405217 4.577089 5.011872 6.632181 2.085285 1.097922 2.730977 2.122470 2.588244 2.136428 3.422539 3.352260 3.461010 2.504954 4.513430 5.686777 5.600646 4.927235 6.779119 6.229836 6.220930 7.027987 0.000000 6.568902 3.209491 2.620932 3.472624 3.841772 2.188683 3.251256 1.092862 3.043648 2.168986 4.566969 2.513976 2.143950 5.022213 5.773741 2.711225 2.929014 2.830848 3.922468 4.067042 4.898697 4.044438 4.935871 3.725975 0.000000 10.258249 4.468341 5.491784 6.403957 7.426665 3.408900 2.197820 3.421265 1.092542 2.201097 2.962793 4.214468 4.501346 3.286488 3.243312 5.876626 6.232075 6.604185 6.721924 7.926206 8.027153 7.451021 8.539231 2.469380 4.056883 0.000000 9.497285 4.148614 4.200186 5.328129 6.034187 2.786977 2.177410 2.895477 1.094590 2.176988 2.906236 2.982797 4.353236 2.738214 3.897151 5.463200 4.759060 5.911381 6.422785 7.140622 7.574919 6.253770 7.869522 3.048387 3.109362 1.761849 0.000000 8.642664 4.563376 4.742089 5.701843 6.091788 3.368905 3.364460 2.207140 2.208186 1.092937 4.744302 4.070059 3.115725 5.078855 5.536745 4.364348 5.042048 4.665340 5.590853 6.026955 6.777525 6.380784 6.941489 3.662832 2.348685 2.715402 2.459611 0.000000 8.606760 3.882543 5.154804 5.814349 6.763239 3.086787 2.789836 2.177132 2.155436 1.095426 4.252661 4.339086 2.548293 5.065021 4.699214 4.052604 5.818511 4.839396 4.996571 6.214636 6.340817 6.700164 6.838596 2.538036 2.992549 2.416748 3.050531 1.760620 0.000000 9.116339 2.743078 4.157189 4.507621 6.310947 2.690764 2.144151 4.189649 3.495620 4.496577 1.096615 2.917130 5.120791 2.150127 2.135991 5.784019 5.389116 6.686339 5.948673 7.588636 6.941160 5.802139 7.682687 2.601857 4.791999 3.973614 3.728914 5.428227 4.898198 0.000000 7.910761 3.369004 2.055718 3.315883 3.905946 2.177434 2.795933 2.785215 2.903244 3.329495 3.292530 1.089036 4.214411 3.130652 4.784244 4.699747 2.628089 4.906097 5.511888 5.836967 6.360199 4.142823 6.484154 3.803651 2.512791 3.905682 2.356829 3.681281 4.332033 3.440556 0.000000 7.722888 2.643530 2.066893 2.720724 4.139358 2.170603 2.817085 3.518605 3.722177 4.323141 2.744129 1.089853 4.641194 2.918590 4.238030 4.914602 3.189011 5.391890 5.287591 6.131438 6.039082 3.852248 6.408186 3.671782 3.591338 4.632299 3.510556 4.993362 5.100744 2.316121 1.775745 0.000000 6.539155 2.622218 4.503653 4.554235 5.880885 2.788107 3.391466 2.161847 3.825734 2.866414 4.764079 4.178581 1.092455 5.956045 5.349849 2.146125 5.346679 3.416346 2.629616 4.577443 4.019927 5.397186 4.796137 2.881799 3.041380 4.442401 4.646720 3.650007 2.533053 4.863799 4.730750 4.866690 0.000000 6.495875 3.894107 4.730239 5.039991 5.698237 3.526175 4.225686 2.135269 4.053208 2.621358 5.750868 4.617571 1.096131 6.650237 6.488301 2.125063 5.163358 2.759080 3.258375 4.086577 4.444045 5.578080 4.754606 4.005750 2.533640 4.695582 4.675055 2.869008 2.437376 6.018884 4.864347 5.553303 1.756221 0.000000 5.779129 0.971484 2.493167 2.040633 4.117860 1.974289 3.239024 2.880150 4.372424 4.204524 3.904588 2.464444 3.026938 4.920922 4.984289 2.876011 3.721573 3.775980 2.766799 4.428865 3.597762 3.240645 4.332897 3.360518 3.285517 5.288583 4.742368 5.047290 4.567396 3.372976 3.504330 2.693086 3.027231 4.118067 0.000000 9.896387 4.269325 3.999877 4.972799 5.956459 3.336977 2.865391 4.415543 3.167393 4.408926 2.210079 2.698299 5.834892 1.091581 3.485834 6.565144 4.755149 7.046689 7.169612 8.004737 8.114896 5.998469 8.478016 3.895014 4.556937 3.690381 2.592666 4.919986 5.213664 2.559147 2.326759 2.328108 6.000540 6.517151 4.701980 0.000000 11.109420 5.011209 5.428068 6.391554 7.456632 4.051782 2.914817 4.896962 2.824806 4.339731 2.182707 4.005866 6.259787 1.094703 2.737956 7.299996 6.206616 7.930530 7.959126 9.054098 9.080472 7.486923 9.560786 3.710778 5.267135 2.782593 2.461864 4.836498 4.920146 3.067951 3.594178 3.819290 6.257082 6.782058 5.690597 1.764136 0.000000 11.098963 4.994036 5.431313 6.161430 7.462935 4.410618 3.529736 5.663955 4.095841 5.519133 2.170173 4.103516 6.936064 1.094682 2.749612 7.740345 6.347928 8.424207 8.148954 9.380996 9.132748 7.302629 9.688652 4.275269 6.033347 4.256877 3.818314 6.172435 6.093061 2.452495 3.997467 3.457777 6.851550 7.664323 5.554461 1.761210 1.764320 0.000000 11.466034 4.890837 6.561827 7.003501 8.740548 4.745570 3.489323 5.948249 4.353126 5.653554 2.184573 5.195779 6.838734 2.707468 1.094823 7.803591 7.718444 8.817810 7.989662 9.851054 9.110415 8.298281 9.963714 3.565111 6.693902 4.169733 4.686587 6.534973 5.782454 2.505885 5.409249 4.678541 6.372862 7.547856 5.689112 3.740869 2.998321 2.495464 0.000000 11.310094 4.760830 6.475787 7.095069 8.646915 4.304310 2.779966 5.108646 3.157889 4.427412 2.183002 5.054169 5.999046 2.807650 1.095931 7.206521 7.532752 8.203179 7.617400 9.390854 8.879758 8.350809 9.674002 2.724060 5.917234 2.661692 3.685913 5.233632 4.423055 3.059588 5.091024 4.902140 5.557425 6.505076 5.677525 3.808135 2.592467 3.185072 1.768175 0.000000 10.411616 3.870939 6.167051 6.452005 8.325896 3.973697 2.776974 5.008647 3.837799 4.784201 2.186445 4.899670 5.585080 3.470671 1.094320 6.590436 7.396499 7.751175 6.689568 8.811530 7.885044 7.763666 8.850602 2.332325 5.933984 3.716740 4.537318 5.790984 4.662505 2.462184 5.307279 4.627914 4.937644 6.276630 4.772794 4.352167 3.776109 3.727677 1.769613 1.770510 0.000000 6.794888 4.866590 2.130068 3.233267 2.156210 3.983935 5.094050 3.916058 5.017194 4.812902 5.766115 2.867929 4.927651 5.575687 7.267235 4.790733 1.078948 4.271339 5.698823 4.788870 6.108166 3.161550 5.686377 5.945754 2.991897 6.049486 4.443451 4.757239 5.822325 5.736969 2.518413 3.578843 5.798158 5.393093 4.528101 4.629841 5.996565 6.335168 7.893153 7.578639 7.692070 0.000000 4.871218 4.673670 3.839598 4.098544 3.742340 4.249854 5.512397 3.088579 5.389009 4.170054 6.857397 4.509136 2.723503 7.425848 8.007609 2.154756 3.618955 1.085088 3.387348 2.137579 3.869739 3.993756 3.373816 5.727984 2.457355 6.313554 5.524882 4.079548 4.604263 6.906177 4.686210 5.520283 3.769618 2.673309 4.363135 6.904470 7.722587 8.395657 8.950813 8.197145 7.978584 3.876080 0.000000 4.875544 2.913008 4.682551 4.025191 5.597193 3.895410 4.912870 3.839303 5.788315 5.035181 5.919695 4.882060 2.749699 7.180416 6.583683 2.151449 5.557670 3.386131 1.084273 3.870249 2.141076 4.674801 3.375306 4.483066 4.380621 6.528718 6.461321 5.795830 4.893777 5.564443 5.760371 5.330322 2.387423 3.538437 2.681934 7.121318 7.769950 7.889103 7.426697 7.110935 6.016310 6.357039 4.289822 0.000000 2.871394 5.992138 4.770024 4.461122 3.595118 5.975275 7.441343 5.222535 7.603926 6.520424 8.602677 5.931613 4.680946 9.180684 9.830284 3.417137 4.302169 2.156113 3.868815 1.082810 3.404205 3.702362 2.153195 7.652958 4.602073 8.595211 7.678221 6.519527 6.938548 8.388443 6.297977 6.744218 5.532938 4.825109 5.331622 8.552695 9.663231 10.026785 10.681968 10.202375 9.726159 4.835567 2.467142 4.953025 0.000000 2.873894 4.752672 5.479185 4.400582 5.507443 5.734442 7.014326 5.704023 7.897976 7.110084 7.881500 6.227312 4.698890 8.990524 8.714433 3.416739 6.033084 3.867825 2.157956 3.404835 1.083123 4.435194 2.152556 6.775740 5.865451 8.760110 8.384391 7.716151 7.137749 7.329193 7.141465 6.597093 4.702541 5.355227 4.076548 8.736582 9.708356 9.613827 9.446577 9.356940 8.197219 6.992126 4.952843 2.471488 4.297166 0.000000 3.573062 4.717663 3.141641 2.103299 2.154447 5.079326 6.582864 5.375894 7.318690 6.894857 7.156359 4.488221 5.384163 7.644364 8.483303 4.252797 3.146622 3.915146 4.078826 3.371755 3.559999 1.078689 3.159128 6.977300 4.952495 8.388137 7.271964 7.297393 7.501449 6.546999 5.194726 4.744746 5.924637 6.174014 3.775365 6.968685 8.457062 8.176414 9.047131 9.178412 8.441441 4.175664 4.531357 4.777931 3.669408 3.975216 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5061867 0.1420859 0.1312296 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 658 RedAO= T EigKep= 1.10D-06 NBF= 658 NBsUse= 656 1.00D-06 EigRej= 9.78D-07 NBFU= 656 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 672 671 672 672 672 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1400.40553703554 -1400.40553703533 0.000000000213 -1400.40553704 2 1.395095545433e+03 -7.665918332645e+03 2.676947881895e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773927493 LenY= 3773463051 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT1962.600S Fri Jul 23 19:45:56 2021 GINC-BELVIS28 PAULAPLA 23-Jul-2021 0 Wavefunction ipconazole_RSS CONF5 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1400.405537 RMSD=3.531e-09 Dipole=-2.4721891,-0.601602,1.1433791 Quadrupole=-6.9937935,1.1636888,5.8301047,-3.2152288,-6.7996544,-1.9434106 PG=C01 [X(C18H24Cl1N3O1)] 0 5.3429573241 0.1157821001 -0.660567113 0 -1.2203959274 0.0384403786 -1.4702830824 0 -0.2809404323 1.6195688301 0.8454382349 0 0.6039028394 1.8238379273 -0.1685111298 0 1.6020835145 2.1713358444 1.8213461989 0 -1.8174600568 -0.0789741066 -0.173247002 0 -3.3067907287 -0.4510634456 -0.3981006736 0 -1.2532701555 -1.2696673552 0.6992579765 0 -3.7071051952 -1.1614127224 0.8990921711 0 -2.5011341955 -2.0707591071 1.1612248714 0 -4.2546962079 0.6404066647 -0.9502947984 0 -1.6711363165 1.2628586503 0.5718348578 0 -0.2433372103 -2.1850921702 -0.0201169351 0 -4.9578925245 1.4845276403 0.1245302505 0 -5.3115273029 0.001983825 -1.8653984884 0 1.1465873336 -1.6161533023 -0.195040173 0 0.3343360072 1.8306193586 2.0205114238 0 1.9498636666 -1.3615201169 0.9228506555 0 1.6743958426 -1.3428731524 -1.460725099 0 3.2339708419 -0.8402787983 0.7925032782 0 2.9574876324 -0.8195704275 -1.6159655768 0 1.7179715159 2.1487113911 0.4675975545 0 3.7201127074 -0.5700916117 -0.4818917056 0 -3.2429750856 -1.2283002231 -1.1709288802 0 -0.7564298917 -0.8514990676 1.5782532941 0 -4.6437367216 -1.7156881573 0.8034461169 0 -3.8357292046 -0.4421101524 1.7140689215 0 -2.4167830782 -2.3907962754 2.2028447638 0 -2.5971271532 -2.976223826 0.5522286281 0 -3.64870472 1.310217916 -1.5721397923 0 -2.1758634885 1.2215512608 1.5359629983 0 -2.101987884 2.0676819953 -0.0234843304 0 -0.6515462347 -2.4760202768 -0.9907781421 0 -0.1630889634 -3.1015133401 0.5758996797 0 -0.3766511667 0.5126235877 -1.3864655432 0 -4.2666544882 1.9553079525 0.8260326468 0 -5.6558460594 0.8745112798 0.7068661833 0 -5.5377113478 2.2838080887 -0.3480047273 0 -5.9912896838 0.7586561137 -2.2703778561 0 -5.9166824435 -0.7272204333 -1.314842193 0 -4.8455825415 -0.5167493142 -2.7088127742 0 -0.1690709075 1.7312352335 2.9696333971 0 1.5690550796 -1.5696257889 1.9173824387 0 1.0734595008 -1.5304048605 -2.3435357131 0 3.8398425675 -0.6381927267 1.6668931331 0 3.350469116 -0.6048897655 -2.6021867681 0 2.6332240854 2.3660613579 -0.0602685792 Gaussian 16 23-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C18H24ClN3O)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.66509999999977 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RSS/octanol/CONF5/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum ipconazole_RSS CONF5 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2193.5384727078 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 -0.0631417971 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.613564 0.000000 6.013123 2.957213 0.000000 5.061444 2.865366 1.361164 0.000000 4.937543 4.832231 2.191489 2.253143 0.000000 7.179623 1.432681 2.506723 3.079564 4.553633 0.000000 8.672274 2.396296 3.871650 4.530056 5.991658 1.551488 0.000000 6.875959 2.533601 3.051963 3.711050 4.610057 1.580293 2.468047 0.000000 9.271860 3.638311 4.413088 5.351288 6.336028 2.427415 1.532174 2.464337 0.000000 8.344439 3.607471 4.318275 5.155321 5.938647 2.493077 2.388303 1.553166 1.532968 0.000000 9.616347 3.136834 4.469245 5.061391 6.657898 2.657336 1.547498 3.921475 2.639440 3.857968 0.000000 7.213329 2.423347 1.461077 2.457359 3.619472 1.541776 2.560014 2.569929 3.182665 3.485582 3.062533 0.000000 6.075433 2.828732 3.902057 4.100165 5.076911 2.633827 3.540406 1.541255 3.727003 2.550743 4.993964 3.778542 0.000000 10.421005 4.313175 4.734113 5.579836 6.810593 3.520728 2.597266 4.651895 3.027444 4.444149 1.536969 3.324453 5.976125 0.000000 10.722995 4.110329 5.939025 6.418013 8.129956 3.883096 2.525309 4.966287 3.401481 4.621149 1.536844 4.558767 5.820216 2.506553 0.000000 4.563533 3.156982 3.686506 3.482635 4.314900 3.339008 4.607737 2.584403 4.996223 3.918162 5.902231 4.100777 1.512012 6.854270 6.864088 0.000000 5.934234 4.220751 1.343095 2.205568 1.327757 3.617921 4.930879 3.725316 5.151998 4.898879 5.594775 2.538294 4.541344 5.632247 7.093657 4.177160 0.000000 4.025260 4.211594 3.724160 3.626181 3.661873 4.127842 5.496022 3.212242 5.660557 4.513449 6.783284 4.485779 2.525389 7.513614 7.896916 1.399918 3.742264 0.000000 4.028185 3.207482 4.232941 3.583829 4.809042 3.930407 5.170756 3.638972 5.878964 4.983923 6.272804 4.702523 2.542122 7.382038 7.125695 1.398293 4.897532 2.399513 0.000000 2.733732 5.072843 4.290484 3.865013 3.576506 5.198963 6.659624 4.508703 6.949318 5.877199 7.830064 5.341531 3.815828 8.541519 8.988848 2.436061 4.129114 1.391982 2.786021 0.000000 2.734618 4.267566 4.742924 3.823885 4.753709 5.042821 6.392196 4.826316 7.131561 6.250985 7.388521 5.526947 3.828402 8.425642 8.313470 2.435761 5.208493 2.784709 1.394371 2.424375 0.000000 4.306516 4.103977 2.102000 1.323377 1.358888 4.227593 5.723329 4.535114 6.369817 6.007154 6.321247 3.504519 4.781888 6.717589 7.711366 3.865200 2.104084 3.547218 3.988921 3.367177 3.832536 0.000000 1.770868 5.075023 4.750247 3.942064 4.160093 5.567869 7.028411 5.159366 7.577621 6.607250 8.079745 5.790994 4.304695 8.938511 9.154883 2.792770 4.846537 2.394461 2.395885 1.390474 1.389230 3.507419 0.000000 8.705473 2.405217 4.577089 5.011872 6.632181 2.085285 1.097922 2.730977 2.122470 2.588244 2.136428 3.422539 3.352260 3.461010 2.504954 4.513430 5.686777 5.600646 4.927235 6.779119 6.229836 6.220930 7.027987 0.000000 6.568902 3.209491 2.620932 3.472624 3.841772 2.188683 3.251256 1.092862 3.043648 2.168986 4.566969 2.513976 2.143950 5.022213 5.773741 2.711225 2.929014 2.830848 3.922468 4.067042 4.898697 4.044438 4.935871 3.725975 0.000000 10.258249 4.468341 5.491784 6.403957 7.426665 3.408900 2.197820 3.421265 1.092542 2.201097 2.962793 4.214468 4.501346 3.286488 3.243312 5.876626 6.232075 6.604185 6.721924 7.926206 8.027153 7.451021 8.539231 2.469380 4.056883 0.000000 9.497285 4.148614 4.200186 5.328129 6.034187 2.786977 2.177410 2.895477 1.094590 2.176988 2.906236 2.982797 4.353236 2.738214 3.897151 5.463200 4.759060 5.911381 6.422785 7.140622 7.574919 6.253770 7.869522 3.048387 3.109362 1.761849 0.000000 8.642664 4.563376 4.742089 5.701843 6.091788 3.368905 3.364460 2.207140 2.208186 1.092937 4.744302 4.070059 3.115725 5.078855 5.536745 4.364348 5.042048 4.665340 5.590853 6.026955 6.777525 6.380784 6.941489 3.662832 2.348685 2.715402 2.459611 0.000000 8.606760 3.882543 5.154804 5.814349 6.763239 3.086787 2.789836 2.177132 2.155436 1.095426 4.252661 4.339086 2.548293 5.065021 4.699214 4.052604 5.818511 4.839396 4.996571 6.214636 6.340817 6.700164 6.838596 2.538036 2.992549 2.416748 3.050531 1.760620 0.000000 9.116339 2.743078 4.157189 4.507621 6.310947 2.690764 2.144151 4.189649 3.495620 4.496577 1.096615 2.917130 5.120791 2.150127 2.135991 5.784019 5.389116 6.686339 5.948673 7.588636 6.941160 5.802139 7.682687 2.601857 4.791999 3.973614 3.728914 5.428227 4.898198 0.000000 7.910761 3.369004 2.055718 3.315883 3.905946 2.177434 2.795933 2.785215 2.903244 3.329495 3.292530 1.089036 4.214411 3.130652 4.784244 4.699747 2.628089 4.906097 5.511888 5.836967 6.360199 4.142823 6.484154 3.803651 2.512791 3.905682 2.356829 3.681281 4.332033 3.440556 0.000000 7.722888 2.643530 2.066893 2.720724 4.139358 2.170603 2.817085 3.518605 3.722177 4.323141 2.744129 1.089853 4.641194 2.918590 4.238030 4.914602 3.189011 5.391890 5.287591 6.131438 6.039082 3.852248 6.408186 3.671782 3.591338 4.632299 3.510556 4.993362 5.100744 2.316121 1.775745 0.000000 6.539155 2.622218 4.503653 4.554235 5.880885 2.788107 3.391466 2.161847 3.825734 2.866414 4.764079 4.178581 1.092455 5.956045 5.349849 2.146125 5.346679 3.416346 2.629616 4.577443 4.019927 5.397186 4.796137 2.881799 3.041380 4.442401 4.646720 3.650007 2.533053 4.863799 4.730750 4.866690 0.000000 6.495875 3.894107 4.730239 5.039991 5.698237 3.526175 4.225686 2.135269 4.053208 2.621358 5.750868 4.617571 1.096131 6.650237 6.488301 2.125063 5.163358 2.759080 3.258375 4.086577 4.444045 5.578080 4.754606 4.005750 2.533640 4.695582 4.675055 2.869008 2.437376 6.018884 4.864347 5.553303 1.756221 0.000000 5.779129 0.971484 2.493167 2.040633 4.117860 1.974289 3.239024 2.880150 4.372424 4.204524 3.904588 2.464444 3.026938 4.920922 4.984289 2.876011 3.721573 3.775980 2.766799 4.428865 3.597762 3.240645 4.332897 3.360518 3.285517 5.288583 4.742368 5.047290 4.567396 3.372976 3.504330 2.693086 3.027231 4.118067 0.000000 9.896387 4.269325 3.999877 4.972799 5.956459 3.336977 2.865391 4.415543 3.167393 4.408926 2.210079 2.698299 5.834892 1.091581 3.485834 6.565144 4.755149 7.046689 7.169612 8.004737 8.114896 5.998469 8.478016 3.895014 4.556937 3.690381 2.592666 4.919986 5.213664 2.559147 2.326759 2.328108 6.000540 6.517151 4.701980 0.000000 11.109420 5.011209 5.428068 6.391554 7.456632 4.051782 2.914817 4.896962 2.824806 4.339731 2.182707 4.005866 6.259787 1.094703 2.737956 7.299996 6.206616 7.930530 7.959126 9.054098 9.080472 7.486923 9.560786 3.710778 5.267135 2.782593 2.461864 4.836498 4.920146 3.067951 3.594178 3.819290 6.257082 6.782058 5.690597 1.764136 0.000000 11.098963 4.994036 5.431313 6.161430 7.462935 4.410618 3.529736 5.663955 4.095841 5.519133 2.170173 4.103516 6.936064 1.094682 2.749612 7.740345 6.347928 8.424207 8.148954 9.380996 9.132748 7.302629 9.688652 4.275269 6.033347 4.256877 3.818314 6.172435 6.093061 2.452495 3.997467 3.457777 6.851550 7.664323 5.554461 1.761210 1.764320 0.000000 11.466034 4.890837 6.561827 7.003501 8.740548 4.745570 3.489323 5.948249 4.353126 5.653554 2.184573 5.195779 6.838734 2.707468 1.094823 7.803591 7.718444 8.817810 7.989662 9.851054 9.110415 8.298281 9.963714 3.565111 6.693902 4.169733 4.686587 6.534973 5.782454 2.505885 5.409249 4.678541 6.372862 7.547856 5.689112 3.740869 2.998321 2.495464 0.000000 11.310094 4.760830 6.475787 7.095069 8.646915 4.304310 2.779966 5.108646 3.157889 4.427412 2.183002 5.054169 5.999046 2.807650 1.095931 7.206521 7.532752 8.203179 7.617400 9.390854 8.879758 8.350809 9.674002 2.724060 5.917234 2.661692 3.685913 5.233632 4.423055 3.059588 5.091024 4.902140 5.557425 6.505076 5.677525 3.808135 2.592467 3.185072 1.768175 0.000000 10.411616 3.870939 6.167051 6.452005 8.325896 3.973697 2.776974 5.008647 3.837799 4.784201 2.186445 4.899670 5.585080 3.470671 1.094320 6.590436 7.396499 7.751175 6.689568 8.811530 7.885044 7.763666 8.850602 2.332325 5.933984 3.716740 4.537318 5.790984 4.662505 2.462184 5.307279 4.627914 4.937644 6.276630 4.772794 4.352167 3.776109 3.727677 1.769613 1.770510 0.000000 6.794888 4.866590 2.130068 3.233267 2.156210 3.983935 5.094050 3.916058 5.017194 4.812902 5.766115 2.867929 4.927651 5.575687 7.267235 4.790733 1.078948 4.271339 5.698823 4.788870 6.108166 3.161550 5.686377 5.945754 2.991897 6.049486 4.443451 4.757239 5.822325 5.736969 2.518413 3.578843 5.798158 5.393093 4.528101 4.629841 5.996565 6.335168 7.893153 7.578639 7.692070 0.000000 4.871218 4.673670 3.839598 4.098544 3.742340 4.249854 5.512397 3.088579 5.389009 4.170054 6.857397 4.509136 2.723503 7.425848 8.007609 2.154756 3.618955 1.085088 3.387348 2.137579 3.869739 3.993756 3.373816 5.727984 2.457355 6.313554 5.524882 4.079548 4.604263 6.906177 4.686210 5.520283 3.769618 2.673309 4.363135 6.904470 7.722587 8.395657 8.950813 8.197145 7.978584 3.876080 0.000000 4.875544 2.913008 4.682551 4.025191 5.597193 3.895410 4.912870 3.839303 5.788315 5.035181 5.919695 4.882060 2.749699 7.180416 6.583683 2.151449 5.557670 3.386131 1.084273 3.870249 2.141076 4.674801 3.375306 4.483066 4.380621 6.528718 6.461321 5.795830 4.893777 5.564443 5.760371 5.330322 2.387423 3.538437 2.681934 7.121318 7.769950 7.889103 7.426697 7.110935 6.016310 6.357039 4.289822 0.000000 2.871394 5.992138 4.770024 4.461122 3.595118 5.975275 7.441343 5.222535 7.603926 6.520424 8.602677 5.931613 4.680946 9.180684 9.830284 3.417137 4.302169 2.156113 3.868815 1.082810 3.404205 3.702362 2.153195 7.652958 4.602073 8.595211 7.678221 6.519527 6.938548 8.388443 6.297977 6.744218 5.532938 4.825109 5.331622 8.552695 9.663231 10.026785 10.681968 10.202375 9.726159 4.835567 2.467142 4.953025 0.000000 2.873894 4.752672 5.479185 4.400582 5.507443 5.734442 7.014326 5.704023 7.897976 7.110084 7.881500 6.227312 4.698890 8.990524 8.714433 3.416739 6.033084 3.867825 2.157956 3.404835 1.083123 4.435194 2.152556 6.775740 5.865451 8.760110 8.384391 7.716151 7.137749 7.329193 7.141465 6.597093 4.702541 5.355227 4.076548 8.736582 9.708356 9.613827 9.446577 9.356940 8.197219 6.992126 4.952843 2.471488 4.297166 0.000000 3.573062 4.717663 3.141641 2.103299 2.154447 5.079326 6.582864 5.375894 7.318690 6.894857 7.156359 4.488221 5.384163 7.644364 8.483303 4.252797 3.146622 3.915146 4.078826 3.371755 3.559999 1.078689 3.159128 6.977300 4.952495 8.388137 7.271964 7.297393 7.501449 6.546999 5.194726 4.744746 5.924637 6.174014 3.775365 6.968685 8.457062 8.176414 9.047131 9.178412 8.441441 4.175664 4.531357 4.777931 3.669408 3.975216 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5061867 0.1420859 0.1312296 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 658 RedAO= T EigKep= 1.10D-06 NBF= 658 NBsUse= 656 1.00D-06 EigRej= 9.78D-07 NBFU= 656 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 672 671 672 672 672 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1400.40553703554 -1400.40553703533 0.000000000216 -1400.40553704 2 1.395095545433e+03 -7.665918332645e+03 2.676947881895e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773927493 LenY= 3773463051 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 5.0455 245.73 0.0099 0.000 88 90 0.14240 88 91 -0.31375 89 90 0.56985 89 91 0.21035 -1400.22011753 2 Singlet-A 5.5241 224.44 0.1871 0.000 88 90 0.23884 89 90 -0.25148 89 91 0.60065 3 Singlet-A 5.5525 223.30 0.0067 0.000 89 90 -0.12076 89 92 0.68148 4 Singlet-A 5.7660 215.03 0.0018 0.000 89 93 0.49740 89 94 -0.46359 5 Singlet-A 5.9561 208.16 0.0246 0.000 87 90 0.66701 88 90 0.14211 88 91 0.13008 6 Singlet-A 6.0476 205.01 0.0185 0.000 87 91 0.57799 88 90 -0.27217 88 92 0.25024 7 Singlet-A 6.0776 204.00 0.0080 0.000 87 90 0.10544 87 91 -0.21159 88 90 -0.14153 88 91 -0.13429 88 92 0.37224 89 93 -0.23180 89 94 -0.27407 89 95 0.32947 8 Singlet-A 6.0859 203.72 0.0253 0.000 87 90 0.10627 87 91 -0.22602 88 90 -0.10207 88 91 -0.14700 88 92 0.37458 89 93 0.23902 89 94 0.24416 89 95 -0.34520 9 Singlet-A 6.1836 200.51 0.0692 0.000 86 90 0.33913 87 91 -0.18750 87 92 0.27177 88 91 0.39659 89 90 0.19951 10 Singlet-A 6.2287 199.05 0.0082 0.000 86 90 -0.44077 87 92 0.52203 PT59562.900S Fri Jul 23 20:48:08 2021 GINC-BELVIS28 PAULAPLA 23-Jul-2021 0 Electronic spectrum ipconazole_RSS CONF5 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1400.405537 RMSD=3.534e-09 PG=C01 [X(C18H24Cl1N3O1)] 0 5.3429573241 0.1157821001 -0.660567113 0 -1.2203959274 0.0384403786 -1.4702830824 0 -0.2809404323 1.6195688301 0.8454382349 0 0.6039028394 1.8238379273 -0.1685111298 0 1.6020835145 2.1713358444 1.8213461989 0 -1.8174600568 -0.0789741066 -0.173247002 0 -3.3067907287 -0.4510634456 -0.3981006736 0 -1.2532701555 -1.2696673552 0.6992579765 0 -3.7071051952 -1.1614127224 0.8990921711 0 -2.5011341955 -2.0707591071 1.1612248714 0 -4.2546962079 0.6404066647 -0.9502947984 0 -1.6711363165 1.2628586503 0.5718348578 0 -0.2433372103 -2.1850921702 -0.0201169351 0 -4.9578925245 1.4845276403 0.1245302505 0 -5.3115273029 0.001983825 -1.8653984884 0 1.1465873336 -1.6161533023 -0.195040173 0 0.3343360072 1.8306193586 2.0205114238 0 1.9498636666 -1.3615201169 0.9228506555 0 1.6743958426 -1.3428731524 -1.460725099 0 3.2339708419 -0.8402787983 0.7925032782 0 2.9574876324 -0.8195704275 -1.6159655768 0 1.7179715159 2.1487113911 0.4675975545 0 3.7201127074 -0.5700916117 -0.4818917056 0 -3.2429750856 -1.2283002231 -1.1709288802 0 -0.7564298917 -0.8514990676 1.5782532941 0 -4.6437367216 -1.7156881573 0.8034461169 0 -3.8357292046 -0.4421101524 1.7140689215 0 -2.4167830782 -2.3907962754 2.2028447638 0 -2.5971271532 -2.976223826 0.5522286281 0 -3.64870472 1.310217916 -1.5721397923 0 -2.1758634885 1.2215512608 1.5359629983 0 -2.101987884 2.0676819953 -0.0234843304 0 -0.6515462347 -2.4760202768 -0.9907781421 0 -0.1630889634 -3.1015133401 0.5758996797 0 -0.3766511667 0.5126235877 -1.3864655432 0 -4.2666544882 1.9553079525 0.8260326468 0 -5.6558460594 0.8745112798 0.7068661833 0 -5.5377113478 2.2838080887 -0.3480047273 0 -5.9912896838 0.7586561137 -2.2703778561 0 -5.9166824435 -0.7272204333 -1.314842193 0 -4.8455825415 -0.5167493142 -2.7088127742 0 -0.1690709075 1.7312352335 2.9696333971 0 1.5690550796 -1.5696257889 1.9173824387 0 1.0734595008 -1.5304048605 -2.3435357131 0 3.8398425675 -0.6381927267 1.6668931331 0 3.350469116 -0.6048897655 -2.6021867681 0 2.6332240854 2.3660613579 -0.0602685792 Gaussian 16 23-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C18H24ClN3O)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.66509999999977 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RSS/octanol/CONF5/ #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point ipconazole_RSS CONF5 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1259 A 1121 A 1121 1615 1259 89 89 2193.5384727078 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 -0.0631417971 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.613564 0.000000 6.013123 2.957213 0.000000 5.061444 2.865366 1.361164 0.000000 4.937543 4.832231 2.191489 2.253143 0.000000 7.179623 1.432681 2.506723 3.079564 4.553633 0.000000 8.672274 2.396296 3.871650 4.530056 5.991658 1.551488 0.000000 6.875959 2.533601 3.051963 3.711050 4.610057 1.580293 2.468047 0.000000 9.271860 3.638311 4.413088 5.351288 6.336028 2.427415 1.532174 2.464337 0.000000 8.344439 3.607471 4.318275 5.155321 5.938647 2.493077 2.388303 1.553166 1.532968 0.000000 9.616347 3.136834 4.469245 5.061391 6.657898 2.657336 1.547498 3.921475 2.639440 3.857968 0.000000 7.213329 2.423347 1.461077 2.457359 3.619472 1.541776 2.560014 2.569929 3.182665 3.485582 3.062533 0.000000 6.075433 2.828732 3.902057 4.100165 5.076911 2.633827 3.540406 1.541255 3.727003 2.550743 4.993964 3.778542 0.000000 10.421005 4.313175 4.734113 5.579836 6.810593 3.520728 2.597266 4.651895 3.027444 4.444149 1.536969 3.324453 5.976125 0.000000 10.722995 4.110329 5.939025 6.418013 8.129956 3.883096 2.525309 4.966287 3.401481 4.621149 1.536844 4.558767 5.820216 2.506553 0.000000 4.563533 3.156982 3.686506 3.482635 4.314900 3.339008 4.607737 2.584403 4.996223 3.918162 5.902231 4.100777 1.512012 6.854270 6.864088 0.000000 5.934234 4.220751 1.343095 2.205568 1.327757 3.617921 4.930879 3.725316 5.151998 4.898879 5.594775 2.538294 4.541344 5.632247 7.093657 4.177160 0.000000 4.025260 4.211594 3.724160 3.626181 3.661873 4.127842 5.496022 3.212242 5.660557 4.513449 6.783284 4.485779 2.525389 7.513614 7.896916 1.399918 3.742264 0.000000 4.028185 3.207482 4.232941 3.583829 4.809042 3.930407 5.170756 3.638972 5.878964 4.983923 6.272804 4.702523 2.542122 7.382038 7.125695 1.398293 4.897532 2.399513 0.000000 2.733732 5.072843 4.290484 3.865013 3.576506 5.198963 6.659624 4.508703 6.949318 5.877199 7.830064 5.341531 3.815828 8.541519 8.988848 2.436061 4.129114 1.391982 2.786021 0.000000 2.734618 4.267566 4.742924 3.823885 4.753709 5.042821 6.392196 4.826316 7.131561 6.250985 7.388521 5.526947 3.828402 8.425642 8.313470 2.435761 5.208493 2.784709 1.394371 2.424375 0.000000 4.306516 4.103977 2.102000 1.323377 1.358888 4.227593 5.723329 4.535114 6.369817 6.007154 6.321247 3.504519 4.781888 6.717589 7.711366 3.865200 2.104084 3.547218 3.988921 3.367177 3.832536 0.000000 1.770868 5.075023 4.750247 3.942064 4.160093 5.567869 7.028411 5.159366 7.577621 6.607250 8.079745 5.790994 4.304695 8.938511 9.154883 2.792770 4.846537 2.394461 2.395885 1.390474 1.389230 3.507419 0.000000 8.705473 2.405217 4.577089 5.011872 6.632181 2.085285 1.097922 2.730977 2.122470 2.588244 2.136428 3.422539 3.352260 3.461010 2.504954 4.513430 5.686777 5.600646 4.927235 6.779119 6.229836 6.220930 7.027987 0.000000 6.568902 3.209491 2.620932 3.472624 3.841772 2.188683 3.251256 1.092862 3.043648 2.168986 4.566969 2.513976 2.143950 5.022213 5.773741 2.711225 2.929014 2.830848 3.922468 4.067042 4.898697 4.044438 4.935871 3.725975 0.000000 10.258249 4.468341 5.491784 6.403957 7.426665 3.408900 2.197820 3.421265 1.092542 2.201097 2.962793 4.214468 4.501346 3.286488 3.243312 5.876626 6.232075 6.604185 6.721924 7.926206 8.027153 7.451021 8.539231 2.469380 4.056883 0.000000 9.497285 4.148614 4.200186 5.328129 6.034187 2.786977 2.177410 2.895477 1.094590 2.176988 2.906236 2.982797 4.353236 2.738214 3.897151 5.463200 4.759060 5.911381 6.422785 7.140622 7.574919 6.253770 7.869522 3.048387 3.109362 1.761849 0.000000 8.642664 4.563376 4.742089 5.701843 6.091788 3.368905 3.364460 2.207140 2.208186 1.092937 4.744302 4.070059 3.115725 5.078855 5.536745 4.364348 5.042048 4.665340 5.590853 6.026955 6.777525 6.380784 6.941489 3.662832 2.348685 2.715402 2.459611 0.000000 8.606760 3.882543 5.154804 5.814349 6.763239 3.086787 2.789836 2.177132 2.155436 1.095426 4.252661 4.339086 2.548293 5.065021 4.699214 4.052604 5.818511 4.839396 4.996571 6.214636 6.340817 6.700164 6.838596 2.538036 2.992549 2.416748 3.050531 1.760620 0.000000 9.116339 2.743078 4.157189 4.507621 6.310947 2.690764 2.144151 4.189649 3.495620 4.496577 1.096615 2.917130 5.120791 2.150127 2.135991 5.784019 5.389116 6.686339 5.948673 7.588636 6.941160 5.802139 7.682687 2.601857 4.791999 3.973614 3.728914 5.428227 4.898198 0.000000 7.910761 3.369004 2.055718 3.315883 3.905946 2.177434 2.795933 2.785215 2.903244 3.329495 3.292530 1.089036 4.214411 3.130652 4.784244 4.699747 2.628089 4.906097 5.511888 5.836967 6.360199 4.142823 6.484154 3.803651 2.512791 3.905682 2.356829 3.681281 4.332033 3.440556 0.000000 7.722888 2.643530 2.066893 2.720724 4.139358 2.170603 2.817085 3.518605 3.722177 4.323141 2.744129 1.089853 4.641194 2.918590 4.238030 4.914602 3.189011 5.391890 5.287591 6.131438 6.039082 3.852248 6.408186 3.671782 3.591338 4.632299 3.510556 4.993362 5.100744 2.316121 1.775745 0.000000 6.539155 2.622218 4.503653 4.554235 5.880885 2.788107 3.391466 2.161847 3.825734 2.866414 4.764079 4.178581 1.092455 5.956045 5.349849 2.146125 5.346679 3.416346 2.629616 4.577443 4.019927 5.397186 4.796137 2.881799 3.041380 4.442401 4.646720 3.650007 2.533053 4.863799 4.730750 4.866690 0.000000 6.495875 3.894107 4.730239 5.039991 5.698237 3.526175 4.225686 2.135269 4.053208 2.621358 5.750868 4.617571 1.096131 6.650237 6.488301 2.125063 5.163358 2.759080 3.258375 4.086577 4.444045 5.578080 4.754606 4.005750 2.533640 4.695582 4.675055 2.869008 2.437376 6.018884 4.864347 5.553303 1.756221 0.000000 5.779129 0.971484 2.493167 2.040633 4.117860 1.974289 3.239024 2.880150 4.372424 4.204524 3.904588 2.464444 3.026938 4.920922 4.984289 2.876011 3.721573 3.775980 2.766799 4.428865 3.597762 3.240645 4.332897 3.360518 3.285517 5.288583 4.742368 5.047290 4.567396 3.372976 3.504330 2.693086 3.027231 4.118067 0.000000 9.896387 4.269325 3.999877 4.972799 5.956459 3.336977 2.865391 4.415543 3.167393 4.408926 2.210079 2.698299 5.834892 1.091581 3.485834 6.565144 4.755149 7.046689 7.169612 8.004737 8.114896 5.998469 8.478016 3.895014 4.556937 3.690381 2.592666 4.919986 5.213664 2.559147 2.326759 2.328108 6.000540 6.517151 4.701980 0.000000 11.109420 5.011209 5.428068 6.391554 7.456632 4.051782 2.914817 4.896962 2.824806 4.339731 2.182707 4.005866 6.259787 1.094703 2.737956 7.299996 6.206616 7.930530 7.959126 9.054098 9.080472 7.486923 9.560786 3.710778 5.267135 2.782593 2.461864 4.836498 4.920146 3.067951 3.594178 3.819290 6.257082 6.782058 5.690597 1.764136 0.000000 11.098963 4.994036 5.431313 6.161430 7.462935 4.410618 3.529736 5.663955 4.095841 5.519133 2.170173 4.103516 6.936064 1.094682 2.749612 7.740345 6.347928 8.424207 8.148954 9.380996 9.132748 7.302629 9.688652 4.275269 6.033347 4.256877 3.818314 6.172435 6.093061 2.452495 3.997467 3.457777 6.851550 7.664323 5.554461 1.761210 1.764320 0.000000 11.466034 4.890837 6.561827 7.003501 8.740548 4.745570 3.489323 5.948249 4.353126 5.653554 2.184573 5.195779 6.838734 2.707468 1.094823 7.803591 7.718444 8.817810 7.989662 9.851054 9.110415 8.298281 9.963714 3.565111 6.693902 4.169733 4.686587 6.534973 5.782454 2.505885 5.409249 4.678541 6.372862 7.547856 5.689112 3.740869 2.998321 2.495464 0.000000 11.310094 4.760830 6.475787 7.095069 8.646915 4.304310 2.779966 5.108646 3.157889 4.427412 2.183002 5.054169 5.999046 2.807650 1.095931 7.206521 7.532752 8.203179 7.617400 9.390854 8.879758 8.350809 9.674002 2.724060 5.917234 2.661692 3.685913 5.233632 4.423055 3.059588 5.091024 4.902140 5.557425 6.505076 5.677525 3.808135 2.592467 3.185072 1.768175 0.000000 10.411616 3.870939 6.167051 6.452005 8.325896 3.973697 2.776974 5.008647 3.837799 4.784201 2.186445 4.899670 5.585080 3.470671 1.094320 6.590436 7.396499 7.751175 6.689568 8.811530 7.885044 7.763666 8.850602 2.332325 5.933984 3.716740 4.537318 5.790984 4.662505 2.462184 5.307279 4.627914 4.937644 6.276630 4.772794 4.352167 3.776109 3.727677 1.769613 1.770510 0.000000 6.794888 4.866590 2.130068 3.233267 2.156210 3.983935 5.094050 3.916058 5.017194 4.812902 5.766115 2.867929 4.927651 5.575687 7.267235 4.790733 1.078948 4.271339 5.698823 4.788870 6.108166 3.161550 5.686377 5.945754 2.991897 6.049486 4.443451 4.757239 5.822325 5.736969 2.518413 3.578843 5.798158 5.393093 4.528101 4.629841 5.996565 6.335168 7.893153 7.578639 7.692070 0.000000 4.871218 4.673670 3.839598 4.098544 3.742340 4.249854 5.512397 3.088579 5.389009 4.170054 6.857397 4.509136 2.723503 7.425848 8.007609 2.154756 3.618955 1.085088 3.387348 2.137579 3.869739 3.993756 3.373816 5.727984 2.457355 6.313554 5.524882 4.079548 4.604263 6.906177 4.686210 5.520283 3.769618 2.673309 4.363135 6.904470 7.722587 8.395657 8.950813 8.197145 7.978584 3.876080 0.000000 4.875544 2.913008 4.682551 4.025191 5.597193 3.895410 4.912870 3.839303 5.788315 5.035181 5.919695 4.882060 2.749699 7.180416 6.583683 2.151449 5.557670 3.386131 1.084273 3.870249 2.141076 4.674801 3.375306 4.483066 4.380621 6.528718 6.461321 5.795830 4.893777 5.564443 5.760371 5.330322 2.387423 3.538437 2.681934 7.121318 7.769950 7.889103 7.426697 7.110935 6.016310 6.357039 4.289822 0.000000 2.871394 5.992138 4.770024 4.461122 3.595118 5.975275 7.441343 5.222535 7.603926 6.520424 8.602677 5.931613 4.680946 9.180684 9.830284 3.417137 4.302169 2.156113 3.868815 1.082810 3.404205 3.702362 2.153195 7.652958 4.602073 8.595211 7.678221 6.519527 6.938548 8.388443 6.297977 6.744218 5.532938 4.825109 5.331622 8.552695 9.663231 10.026785 10.681968 10.202375 9.726159 4.835567 2.467142 4.953025 0.000000 2.873894 4.752672 5.479185 4.400582 5.507443 5.734442 7.014326 5.704023 7.897976 7.110084 7.881500 6.227312 4.698890 8.990524 8.714433 3.416739 6.033084 3.867825 2.157956 3.404835 1.083123 4.435194 2.152556 6.775740 5.865451 8.760110 8.384391 7.716151 7.137749 7.329193 7.141465 6.597093 4.702541 5.355227 4.076548 8.736582 9.708356 9.613827 9.446577 9.356940 8.197219 6.992126 4.952843 2.471488 4.297166 0.000000 3.573062 4.717663 3.141641 2.103299 2.154447 5.079326 6.582864 5.375894 7.318690 6.894857 7.156359 4.488221 5.384163 7.644364 8.483303 4.252797 3.146622 3.915146 4.078826 3.371755 3.559999 1.078689 3.159128 6.977300 4.952495 8.388137 7.271964 7.297393 7.501449 6.546999 5.194726 4.744746 5.924637 6.174014 3.775365 6.968685 8.457062 8.176414 9.047131 9.178412 8.441441 4.175664 4.531357 4.777931 3.669408 3.975216 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5061867 0.1420859 0.1312296 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 1121 RedAO= T EigKep= 1.17D-06 NBF= 1121 NBsUse= 1117 1.00D-06 EigRej= 8.96D-07 NBFU= 1117 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1241 1236 1236 1238 1241 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1400.41172598367 -1400.46998024293 -0.058254259259 -1400.46993143418 0.000048808755 -1400.47025738159 -0.000325947416 -1400.47028613358 -0.000028751989 -1400.47028995774 -0.000003824154 -1400.47029032161 -0.000000363869 -1400.47029034696 -0.000000025349 -1400.47029035164 -0.000000004686 -1400.47029035217 -0.000000000523 -1400.47029035193 0.000000000234 -1400.47029035204 -0.000000000112 -1400.47029035 12 1.394826849229e+03 -7.666010078089e+03 2.677243570228e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3771671581 LenY= 3770085241 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT54983.400S Fri Jul 23 21:45:30 2021 GINC-BELVIS28 PAULAPLA 23-Jul-2021 0 Single Point ipconazole_RSSCONF5 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1400.4702904 RMSD=3.260e-09 Dipole=-2.4499266,-0.6008906,1.105925 Quadrupole=-7.1199729,1.2783858,5.841587,-3.2451752,-6.61405,-1.8850166 PG=C01 [X(C18H24Cl1N3O1)] 0 5.3429573241 0.1157821001 -0.660567113 0 -1.2203959274 0.0384403786 -1.4702830824 0 -0.2809404323 1.6195688301 0.8454382349 0 0.6039028394 1.8238379273 -0.1685111298 0 1.6020835145 2.1713358444 1.8213461989 0 -1.8174600568 -0.0789741066 -0.173247002 0 -3.3067907287 -0.4510634456 -0.3981006736 0 -1.2532701555 -1.2696673552 0.6992579765 0 -3.7071051952 -1.1614127224 0.8990921711 0 -2.5011341955 -2.0707591071 1.1612248714 0 -4.2546962079 0.6404066647 -0.9502947984 0 -1.6711363165 1.2628586503 0.5718348578 0 -0.2433372103 -2.1850921702 -0.0201169351 0 -4.9578925245 1.4845276403 0.1245302505 0 -5.3115273029 0.001983825 -1.8653984884 0 1.1465873336 -1.6161533023 -0.195040173 0 0.3343360072 1.8306193586 2.0205114238 0 1.9498636666 -1.3615201169 0.9228506555 0 1.6743958426 -1.3428731524 -1.460725099 0 3.2339708419 -0.8402787983 0.7925032782 0 2.9574876324 -0.8195704275 -1.6159655768 0 1.7179715159 2.1487113911 0.4675975545 0 3.7201127074 -0.5700916117 -0.4818917056 0 -3.2429750856 -1.2283002231 -1.1709288802 0 -0.7564298917 -0.8514990676 1.5782532941 0 -4.6437367216 -1.7156881573 0.8034461169 0 -3.8357292046 -0.4421101524 1.7140689215 0 -2.4167830782 -2.3907962754 2.2028447638 0 -2.5971271532 -2.976223826 0.5522286281 0 -3.64870472 1.310217916 -1.5721397923 0 -2.1758634885 1.2215512608 1.5359629983 0 -2.101987884 2.0676819953 -0.0234843304 0 -0.6515462347 -2.4760202768 -0.9907781421 0 -0.1630889634 -3.1015133401 0.5758996797 0 -0.3766511667 0.5126235877 -1.3864655432 0 -4.2666544882 1.9553079525 0.8260326468 0 -5.6558460594 0.8745112798 0.7068661833 0 -5.5377113478 2.2838080887 -0.3480047273 0 -5.9912896838 0.7586561137 -2.2703778561 0 -5.9166824435 -0.7272204333 -1.314842193 0 -4.8455825415 -0.5167493142 -2.7088127742 0 -0.1690709075 1.7312352335 2.9696333971 0 1.5690550796 -1.5696257889 1.9173824387 0 1.0734595008 -1.5304048605 -2.3435357131 0 3.8398425675 -0.6381927267 1.6668931331 0 3.350469116 -0.6048897655 -2.6021867681 0 2.6332240854 2.3660613579 -0.0602685792