Gaussian 16 GINC-BELVIS12 PAULAPLA Optimization ipconazole_RSR CONF98 octanol EM64L-G16RevC.01 5-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 47 47 89 89 658 (5D, 7F) 6-311+G(d,p) 135 135 C1[X(C18H24ClN3O)] C1[X(C18H24ClN3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 309.66509999999977 0 1 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2616994/Gau-4533.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2616994/" chk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RSR/octanol/CONF98/op #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization ipconazole_RSR CONF98 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 1.734 1.4147 0.9628 1.3354 1.4433 1.3356 1.3087 1.311 1.3473 1.5428 1.5529 1.5373 1.5272 1.5378 1.0954 1.5506 1.5332 1.0941 1.5318 1.0944 1.0908 1.0909 1.0918 1.5269 1.5271 1.0959 1.0907 1.0891 1.5027 1.0922 1.0936 1.0925 1.0921 1.0894 1.0914 1.0932 1.0921 1.3925 1.3938 1.0793 1.3875 1.0823 1.3868 1.0841 1.3853 1.0818 1.386 1.0819 1.0792 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 109.4587 122.2315 109.5421 128.2149 102.832 102.4734 112.135 111.8242 102.181 102.5992 113.8724 114.6137 102.7093 117.8125 105.5287 116.9491 106.0943 106.7042 105.2972 116.1785 107.9547 111.3734 108.0675 107.6824 103.7049 111.4564 112.4901 110.5886 112.6238 106.1038 106.5582 109.9796 111.5686 110.6824 111.6141 106.4879 115.0093 109.6462 108.0709 109.6265 107.481 106.6488 115.2639 107.8184 107.0441 109.7258 109.8056 106.8231 115.039 110.091 106.9535 110.043 108.4915 105.7537 111.8297 110.1102 112.9667 106.8365 107.8572 106.9353 111.0527 111.6331 111.3395 107.7904 107.5683 107.2543 121.886 120.1355 117.9731 110.3259 122.8906 126.7803 121.378 119.78 118.8386 121.5566 119.762 118.6813 119.2249 120.1419 120.633 119.0298 120.2458 120.7242 114.8238 121.8468 123.3285 119.608 119.5594 120.8317 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -54.1655 60.4522 -176.4937 -179.4012 -0.5396 -77.2192 45.7172 160.3312 104.1463 -132.9174 -18.3033 0.4653 -178.9255 179.2396 -0.1511 0.4585 -179.8799 -0.1696 179.1916 -0.1919 -179.8479 77.6425 -52.4656 -171.4036 -42.5004 -172.6086 68.4534 -166.9457 62.9461 -55.9919 -93.0045 30.7391 151.7422 27.3536 151.0972 -87.8997 151.3077 -84.9487 36.0544 -179.3793 58.7049 -58.4192 59.4853 -62.4305 -179.5546 -58.2331 179.8511 62.727 41.326 -77.6708 163.2981 171.9601 52.9634 -66.0678 -69.205 171.7983 52.7672 83.105 -152.833 -36.9534 -40.0725 83.9894 -160.1309 -158.5792 -34.5172 81.3624 -2.289 -122.2995 119.7673 -129.0298 110.9597 -6.9735 112.8865 -7.124 -125.0572 67.0916 -57.9136 -172.353 -172.372 62.6228 -51.8167 -54.0567 -179.0619 66.4987 -24.0391 95.5164 -146.0666 95.5521 -144.8924 -26.4754 -145.9221 -26.3666 92.0504 65.0602 -176.3235 -56.8461 -59.0122 59.6041 179.0816 -174.5567 -55.9404 63.537 59.5668 -60.7549 179.4093 -173.284 66.3943 -53.4415 -57.2113 -177.5329 62.6313 -101.7346 77.4065 23.2956 -157.5633 138.5569 -42.3021 178.4713 -0.8537 -0.6876 179.9874 -178.433 1.6798 0.7412 -179.146 0.0721 -179.8186 179.4033 -0.4875 -0.1762 179.9701 179.7122 -0.1416 -179.8302 0.5198 0.06 -179.59 179.8815 -0.4683 -0.2655 179.3847 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2176.9738625257 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= 1.10D-06 NBF= 658 NBsUse= 657 1.00D-06 EigRej= 7.05D-07 NBFU= 657 Berny optimization. local minimum Step number 38 out of a maximum of 282 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00056 0.00088 0.00298 0.00346 0.00390 0.00452 0.00522 0.00625 0.00813 0.00977 0.01543 0.01682 0.02178 0.02194 0.02218 0.02254 0.02266 0.02268 0.02276 0.02287 0.02340 0.02538 0.02636 0.02639 0.03355 0.03442 0.03748 0.03996 0.04151 0.04267 0.04536 0.04654 0.04843 0.05008 0.05036 0.05201 0.05348 0.05390 0.05418 0.05502 0.05550 0.05601 0.05639 0.05719 0.06090 0.06442 0.06701 0.07012 0.07370 0.07909 0.08760 0.09846 0.10019 0.10274 0.12843 0.13091 0.13754 0.14782 0.15462 0.15659 0.15681 0.15941 0.15978 0.15990 0.16002 0.16003 0.16022 0.16036 0.16049 0.16068 0.16482 0.17714 0.17867 0.18499 0.19363 0.20167 0.20962 0.22012 0.23145 0.23324 0.24399 0.24824 0.25045 0.25355 0.26204 0.26721 0.27466 0.27863 0.28405 0.28951 0.29341 0.29790 0.30259 0.30728 0.31250 0.32785 0.33474 0.34052 0.34298 0.34330 0.34362 0.34449 0.34476 0.34553 0.34576 0.34600 0.34608 0.34680 0.34716 0.34768 0.34772 0.34951 0.35069 0.35511 0.35694 0.35743 0.35768 0.36023 0.36209 0.36428 0.41109 0.41523 0.43048 0.43279 0.45672 0.47036 0.47665 0.48235 0.48432 0.49828 0.51550 0.53469 0.55196 0.58825 0.62816 -7.99116879e-10 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 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1.89211 1.88702 1.82092 1.92852 1.95994 1.92450 1.96893 1.86228 1.86297 1.91870 1.93685 1.94039 1.94152 1.86439 2.01446 1.91445 1.86954 1.91521 1.87737 1.86635 2.01240 1.87998 1.87053 1.90200 1.91132 1.88352 2.01714 1.90353 1.86567 1.91753 1.89010 1.86319 1.94643 1.91585 1.95915 1.87069 1.88905 1.87931 1.94332 1.94023 1.93468 1.88429 1.88197 1.87669 2.12302 2.09831 2.06178 1.92578 2.14125 2.21615 2.11858 2.08677 2.07772 2.12036 2.08783 2.07498 2.07432 2.10508 2.10377 2.07261 2.10671 2.10386 1.99972 2.12706 2.15639 2.08294 2.08171 2.11852 -0.88026 1.11504 -3.01541 -3.12944 -0.00706 -1.41227 0.71547 2.73826 1.75251 -2.40293 -0.38014 0.00749 -3.13207 3.12826 -0.01130 0.00455 3.13991 -0.00437 3.13509 -0.00026 -3.13550 1.33267 -0.95465 -3.01143 -0.75634 -3.04366 1.18274 -2.94599 1.04988 -1.00690 -1.56000 0.60075 2.71573 0.54278 2.70353 -1.46468 2.71720 -1.40523 0.70975 3.13841 1.02255 -1.03414 1.02255 -1.09331 3.13319 -1.04112 3.12621 1.06952 0.67821 -1.39000 2.81617 2.97965 0.91144 -1.16557 -1.23259 2.98238 0.90537 1.30742 -2.80196 -0.78235 -0.86073 1.31307 -2.95050 -2.93532 -0.76151 1.25809 -0.13169 -2.23807 1.98650 -2.35024 1.82656 -0.23205 1.85857 -0.24782 -2.30643 1.25069 -0.91931 -2.92762 -2.93140 1.18179 -0.82652 -0.85398 -3.02398 1.25089 -0.33660 1.75586 -2.45183 1.73436 -2.45637 -0.38087 -2.46866 -0.37620 1.69930 1.10184 -3.11081 -1.02141 -1.07158 0.99896 3.08836 -3.09588 -1.02534 1.06406 0.98186 -1.11990 3.07691 -3.07104 1.11038 -0.97598 -1.03977 -3.14153 1.05528 -1.78807 1.33972 0.37462 -2.78077 2.40354 -0.75185 3.10979 -0.01496 -0.01828 3.14015 -3.11159 0.02369 0.01668 -3.13122 0.00516 -3.13355 3.13000 -0.00871 -0.00198 3.13740 -3.13731 0.00207 -3.13559 0.01029 0.00312 -3.13418 3.13403 -0.01184 -0.00535 3.13196 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.000550 0.000155 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.066402e-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 1.7698 1.4412 0.9645 1.361 1.4566 1.3452 1.3215 1.3262 1.3615 1.5514 1.5609 1.5418 1.537 1.5455 1.0958 1.5597 1.5424 1.0938 1.5437 1.0951 1.0916 1.0928 1.0932 1.5362 1.5372 1.0955 1.0898 1.0878 1.5105 1.0927 1.095 1.0947 1.0951 1.0909 1.0943 1.0954 1.0948 1.3986 1.4002 1.0784 1.3946 1.0844 1.3931 1.0853 1.3901 1.0831 1.3912 1.0831 1.0797 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 109.3238 122.0863 109.3517 128.5512 102.8788 102.8531 112.523 111.3896 101.4116 102.3892 114.1118 115.4359 102.7728 118.5454 104.4004 117.1933 106.5649 106.1753 104.8754 116.6924 107.002 111.4113 108.41 108.1183 104.3302 110.4948 112.2969 110.2669 112.8115 106.7011 106.7403 109.9331 110.974 111.1745 111.2416 106.8223 115.4189 109.6903 107.1171 109.7332 107.5652 106.9344 115.3016 107.7153 107.1735 108.9769 109.5098 107.9186 115.5733 109.0641 106.8955 109.866 108.2949 106.7537 111.522 109.7702 112.2511 107.1831 108.2349 107.6757 111.3441 111.1664 110.8494 107.962 107.8291 107.5268 121.6399 120.2241 118.1315 110.3391 122.6843 126.9765 121.3855 119.5632 119.0443 121.4879 119.6236 118.8876 118.8502 120.6121 120.5375 118.7519 120.706 120.542 114.5755 121.8717 123.5518 119.344 119.2733 121.3823 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -50.4289 63.8938 -172.7642 -179.3041 -0.4047 -80.9177 40.9935 156.8917 100.4102 -137.6786 -21.7804 0.4296 -179.4552 179.2372 -0.6476 0.2603 179.904 -0.2509 179.6278 -0.0142 -179.6511 76.3559 -54.6968 -172.5423 -43.3355 -174.3882 67.7663 -168.7926 60.1547 -57.6908 -89.3865 34.4153 155.5945 31.0936 154.8955 -83.9253 155.6786 -80.5195 40.6597 179.8187 58.5884 -59.2517 58.5887 -62.6416 179.5183 -59.6506 179.119 61.2789 38.8642 -79.636 161.3604 170.7263 52.2261 -66.7775 -70.6159 170.8839 51.8803 74.9175 -160.5331 -44.8169 -49.3074 75.2419 -169.0419 -168.1738 -43.6245 72.0917 -7.5366 -128.2211 113.8282 -134.6495 104.666 -13.2847 106.4972 -14.1873 -132.138 71.6552 -52.6753 -167.7442 -167.9608 67.7087 -47.3603 -48.9334 -173.2638 71.6672 -19.2945 100.593 -140.4893 99.3611 -140.7514 -21.8337 -141.4529 -21.5654 97.3523 63.1358 -178.2308 -58.5172 -61.3912 57.2422 176.9558 -177.3759 -58.7425 60.971 56.2584 -64.1629 176.297 -175.9566 63.6221 -55.918 -59.5736 -179.9949 60.465 -102.4493 76.7598 21.4629 -159.328 137.712 -43.0788 178.1773 -0.8569 -1.0478 179.918 -178.2805 1.3574 0.956 -179.4061 0.2956 -179.5388 179.3347 -0.4997 -0.1135 179.7597 -179.754 0.1192 -179.6556 0.5898 0.179 -179.5756 179.5665 -0.6787 -0.3069 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0617913523 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 6.952369 0.000000 6.297803 3.638221 0.000000 7.532496 4.412634 1.335408 0.000000 6.601796 5.721154 2.172369 2.237924 0.000000 6.938805 1.414681 2.517990 3.227876 4.500034 0.000000 8.410881 2.454875 3.088617 3.156306 4.866752 1.542828 0.000000 6.792752 2.458915 3.097904 3.912208 4.547729 1.552909 2.416003 0.000000 9.117625 2.986302 4.338651 4.490112 5.913877 2.397769 1.527169 2.470734 0.000000 8.293743 3.218302 4.217692 4.665970 5.522977 2.467087 2.405618 1.550618 1.531767 0.000000 9.246866 3.032904 3.802022 3.554594 5.645195 2.638048 1.537838 3.871777 2.612642 3.850514 0.000000 6.086615 2.298375 1.443250 2.433543 3.576058 1.537341 2.581379 2.600692 3.811951 3.824917 3.224269 0.000000 6.025165 2.846567 4.112754 5.168148 5.448745 2.619726 3.790919 1.533191 3.649118 2.547145 5.124703 3.426746 0.000000 9.945912 3.203951 5.117434 5.034343 7.083112 3.428112 2.584882 4.615330 3.025425 4.406833 1.526861 4.241579 5.606171 0.000000 10.418918 4.516131 4.476800 3.776725 5.909557 3.886068 2.505189 4.887578 3.322287 4.610301 1.527063 4.333925 6.295550 2.495907 0.000000 4.522917 3.371605 4.002599 5.263362 5.165813 3.235053 4.667840 2.561052 4.902834 3.913075 5.866688 3.377198 1.502700 6.447634 7.091206 0.000000 5.655632 4.613564 1.335618 2.181836 1.311041 3.508049 4.218474 3.595621 5.269083 4.808743 5.096521 2.500352 4.343560 6.409127 5.689006 3.948270 0.000000 3.989077 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3.601430 3.698397 2.182396 3.670988 4.009071 3.008243 3.606760 3.376293 3.447877 2.487754 3.871801 0.000000 10.759921 3.605103 5.732079 5.678909 7.647444 3.846007 2.909789 4.813899 2.868635 4.302000 2.189117 4.869978 5.818993 1.094740 2.784906 6.891450 6.971823 7.129601 7.950280 8.322013 9.042111 6.896008 9.187500 3.806068 5.544241 2.281779 3.087435 5.055893 4.621908 3.065754 4.593290 5.654866 5.462713 6.445976 3.140775 0.000000 10.811669 4.071617 5.650224 5.412816 7.583538 4.334762 3.534191 5.661135 4.155059 5.539575 2.167265 4.837584 6.699557 1.095060 2.725006 7.490921 6.986053 7.509285 8.519997 8.514944 9.427630 6.683643 9.405239 4.284053 6.257667 3.806468 4.426088 6.285132 6.025838 2.457833 4.195555 5.650426 6.399300 7.499549 3.969590 1.762365 0.000000 9.476130 2.473382 4.979665 5.177252 7.101725 3.143121 2.884726 4.438682 3.406498 4.501685 2.195242 3.841210 5.220448 1.090901 3.481874 6.002636 6.246498 5.942225 7.156807 7.019986 8.084440 6.482224 8.003586 3.892424 5.216796 2.891179 4.070780 5.434059 4.836897 2.506941 3.376703 4.452305 4.785505 6.070863 2.319027 1.770852 1.764838 0.000000 10.409552 5.018741 4.192715 3.301742 5.268252 4.101253 2.746236 4.930710 3.616788 4.735802 2.187518 4.402965 6.439297 3.477541 1.094332 7.182451 5.251821 7.735027 7.672916 8.649156 8.593877 4.129275 9.027475 2.336814 4.885155 4.251346 3.364509 4.853488 5.690818 2.477642 4.250996 5.489637 6.735904 6.996636 5.170612 3.808644 3.721570 4.342458 0.000000 11.251584 4.937778 5.325666 4.751355 6.677613 4.338696 2.807982 5.067540 2.990192 4.418511 2.186100 5.137573 6.487911 2.798460 1.095399 7.518368 6.441337 8.082735 8.210167 9.184543 9.298371 5.689045 9.724382 2.916287 5.330759 3.304036 2.487476 4.649854 5.143710 3.058396 5.008955 6.168387 6.564090 6.959141 4.755726 2.623858 3.118007 3.814768 1.771102 0.000000 11.322370 5.257946 5.304505 4.530296 6.705269 4.788573 3.482235 5.900670 4.251144 5.649796 2.181654 5.133514 7.292114 2.731361 1.094782 8.081071 6.531914 8.412865 8.792881 9.358843 9.706032 5.546251 9.948182 3.594096 6.117133 4.468871 4.059981 6.005180 6.434229 2.476369 4.662087 6.179320 7.343805 7.954632 5.296380 3.088580 2.484442 3.737384 1.769108 1.766562 0.000000 4.534324 4.714582 2.130580 3.234374 2.154578 3.748837 4.738268 3.586613 5.650857 4.991952 5.734031 2.844813 3.892184 6.854807 6.600775 3.131586 1.078387 3.652347 2.671625 3.778089 2.832628 3.159000 3.389460 4.336198 2.864318 6.372022 6.351313 5.116544 5.722390 5.337885 3.710738 2.556196 4.762946 4.454066 5.486817 7.472952 7.593763 6.639692 6.162501 7.203332 7.389243 0.000000 4.876282 2.999746 4.711363 5.982521 6.323018 3.616080 5.130718 3.680074 5.520879 4.915236 5.965823 3.601518 2.747466 6.100767 7.423441 2.151358 4.996970 1.084358 3.386922 2.142192 3.872040 6.764573 3.377394 5.673428 4.244629 5.469967 6.600309 5.740314 4.904468 5.816247 4.099193 2.754957 2.432191 3.633802 3.514486 6.560305 6.924621 5.275310 7.654365 7.832843 8.115801 4.426081 0.000000 4.874052 5.194422 4.376413 5.494223 4.550169 4.445714 5.502628 3.271109 5.646747 4.337437 6.920720 4.505158 2.721286 7.801058 7.829991 2.154233 3.701522 3.387915 1.085292 3.870744 2.139978 5.510274 3.376293 5.286380 2.743481 6.270878 6.343197 4.289409 4.612700 6.946440 5.579214 4.096675 3.735624 2.541351 5.599560 8.075602 8.774167 7.504523 7.548711 8.071750 8.812544 2.925306 4.289538 0.000000 2.873182 5.145861 5.542628 6.838239 6.617127 5.492937 7.028777 5.583009 7.688330 7.024157 7.764195 4.836231 4.696844 8.073564 9.172183 3.416576 5.405713 2.157828 3.868577 1.083087 3.405649 7.332916 2.153016 7.347983 5.764376 7.786199 8.734141 7.684004 7.147428 7.337182 5.233981 3.752896 4.728395 5.427482 5.841596 8.708784 8.758288 7.263281 9.232109 9.756040 9.788709 4.609075 2.472612 4.953819 0.000000 2.872720 6.669375 5.257976 6.411897 4.944366 6.070550 7.302958 5.320199 7.777337 6.630174 8.518911 5.541486 4.680890 9.424774 9.502197 3.418437 4.232229 3.870769 2.157485 3.405465 1.083052 6.189588 2.154045 7.050335 4.764362 8.367565 8.538876 6.666195 6.948742 8.261219 6.459270 4.825134 5.514336 4.763839 7.290110 9.900661 10.283735 9.014856 9.141712 9.946611 10.372110 3.190215 4.955080 2.470545 4.298336 0.000000 8.397570 6.529121 3.138710 2.102062 2.155054 5.254232 4.988947 5.662264 6.170831 6.325717 5.257780 4.490148 6.869222 6.758853 5.141585 6.824084 3.144080 7.399221 6.602108 7.729675 6.964088 1.079651 7.509367 4.061110 4.895852 7.098207 6.287376 6.149955 7.400561 4.777636 4.686293 5.170924 7.633139 7.383406 7.159495 7.402255 7.108258 7.143871 4.194682 5.875467 5.636615 4.173274 7.832551 6.443529 8.380899 7.094367 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4079322 0.1462243 0.1266319 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 678 678 678 678 678 MxSgAt= 47 MxSgA2= 47. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2160.2301338544 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 -0.0611577346 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 2146.0702387388 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 -0.0601760971 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 2164.5611733443 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 -0.0616693294 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2159.1068065010 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 -0.0612337517 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2160.4078724624 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 -0.0613817148 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 2161.5251966962 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 -0.0614698293 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 2161.2590673482 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 -0.0614233375 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 2161.5678688433 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 -0.0614548885 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 2161.6727095296 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 -0.0614708029 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 2161.7485697161 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 -0.0614977695 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 2161.6312446414 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 -0.0614698989 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2158.6383636650 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 -0.0611241059 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2160.8150935691 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 -0.0613778630 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 2161.1682289453 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 -0.0614147367 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 2161.5573396402 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 -0.0614687697 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 2161.6040863191 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 -0.0614729512 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 2161.5157090456 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 -0.0615137739 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 2161.5226390037 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 -0.0614652081 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 2161.6633222157 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 -0.0614812157 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2158.7983560243 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 -0.0611822864 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 2164.3861704371 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 -0.0616655525 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2160.4233091207 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 -0.0615604310 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 2161.3547068175 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 -0.0615527963 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 2161.4820729635 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 -0.0614695512 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 2161.2465303245 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 -0.0614500491 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 2161.2238888961 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 -0.0614437763 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 2161.6116553917 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 -0.0615089082 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 2161.2197014060 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 -0.0614579720 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 2161.2972050569 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 -0.0614606074 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 2161.3052384457 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 -0.0614650579 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 2161.2606377716 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 -0.0614584098 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 2161.2529751628 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 -0.0614581039 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 2161.2411178494 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 -0.0614573677 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 2161.1834102339 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 -0.0614401592 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 2161.2528805821 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 -0.0614513406 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 2161.2615972565 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 -0.0614520010 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 2161.2679989632 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 -0.0614522811 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= 1.13D-06 NBF= 658 NBsUse= 657 1.00D-06 EigRej= 6.83D-07 NBFU= 657 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 678 677 677 677 678 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1399.75982483136 -1400.02356967331 -0.263744841955 -1400.37096350095 -0.347393827631 -1400.38838382396 -0.017420323013 -1400.39880429087 -0.010420466915 -1400.39921414789 -0.000409857018 -1400.39926982324 -0.000055675354 -1400.39927314732 -0.000003324080 -1400.39927338840 -0.000000241075 -1400.39927343159 -0.000000043196 -1400.39927343379 -0.000000002192 -1400.39927343436 -0.000000000570 -1400.39927343425 0.000000000101 -1400.39927343423 0.000000000025 -1400.39927343438 -0.000000000147 -1400.39927343 15 1.395717251097e+03 -7.632578818853e+03 2.659556488969e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245781245 LenY= 4245316803 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. -9.94126691e-01 -1.92846922e+00 6.39865937e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 17 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.014034639 -0.003092325 0.005826195 -0.000782039 0.008747589 0.010730951 0.003693212 0.010570302 0.004042235 -0.016870834 -0.006173952 0.005907176 0.008641870 -0.008917936 -0.009521201 0.002042406 -0.008740139 -0.006258560 -0.002052009 -0.002704795 -0.000740010 0.002314171 -0.000535001 -0.004149964 -0.005135440 0.001549463 -0.002232246 -0.001158774 0.002343299 -0.004286945 0.000919359 -0.001709252 0.002333553 0.002642073 0.003932771 0.007115501 0.000248440 0.003832506 -0.001642266 -0.002117918 0.003376205 0.003095481 -0.002294075 -0.004015770 -0.001218502 -0.000910939 0.001102044 -0.000961777 0.013160118 0.012545864 0.000376816 -0.002779592 0.002609687 0.002386598 -0.000490679 -0.001203178 -0.004346331 0.000120214 0.001700242 0.005018947 0.002526471 -0.002163584 -0.003860137 -0.004764689 -0.016039262 -0.005687890 -0.007197095 0.001367765 -0.002964463 0.001073168 0.000446420 0.000632930 0.000185653 -0.000221362 0.001385428 0.000627906 0.000569822 0.000946948 -0.000905405 -0.000660658 -0.000351014 0.000035943 -0.001040923 -0.001197553 0.000158079 0.001118840 -0.000010575 0.000791244 0.000565284 -0.000120340 -0.001502754 0.000477238 -0.000335132 -0.000832737 0.000864975 -0.000931266 -0.000999465 -0.000559739 0.001657711 0.000367305 -0.000124177 -0.001283108 -0.000638712 0.001326925 0.000458006 -0.000827415 0.000287428 -0.001419262 -0.000844598 -0.001457083 0.001472230 0.001608963 0.000970521 -0.000030021 0.000732041 -0.001353219 -0.000945708 -0.000764334 0.001305271 -0.001252511 -0.000985590 -0.000444125 0.001774960 -0.000929204 0.000463277 0.000203141 -0.001099570 0.000343534 0.000315360 -0.000673623 -0.000329435 -0.000814226 0.000823848 0.000062464 0.000948113 0.001136492 -0.000475944 -0.000112551 -0.000326126 -0.000517878 0.000045279 0.016870834 0.004122841 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1400.40274555550 -1400.40274702970 -0.000001474196 -1400.40274703544 -0.000000005747 -1400.40274704443 -0.000000008989 -1400.40274704511 -0.000000000678 -1400.40274704531 -0.000000000195 -1400.40274704546 -0.000000000157 -1400.40274704510 0.000000000368 -1400.40274705 8 1.395090900621e+03 -7.600676752813e+03 2.643982334961e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245781245 LenY= 4245316803 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT445872.200S Mon Sep 6 00:19:33 2021 -1.17315913e+00 -2.00658897e+00 5.66169314e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1400.402747 5.15E-9 2.062E-6 -5.1515811,-1.6663439,6.817925,-1.9430647,1.2880011,-2.3936187 C01 [X(C18H24Cl1N3O1)] -1.5938097 1.7036291 -0.5297811 0.000000554 -0.000002002 -0.000003459 -0.000001835 0.000001231 0.000002126 -0.000002353 -0.000002876 0.000003220 0.000000415 0.000003107 -0.000000781 -0.000001113 0.000000038 -0.000001788 0.000001291 -0.000001048 -0.000007153 0.000001593 -0.000000606 0.000001618 -0.000005084 -0.000000207 0.000006240 0.000002182 0.000002541 -0.000000097 -0.000001206 -0.000000516 0.000004343 -0.000000147 0.000001330 0.000002658 -0.000000096 0.000001031 -0.000003433 0.000001667 -0.000000477 0.000001103 0.000001072 -0.000001247 0.000002781 0.000000200 0.000001857 0.000000692 0.000000362 -0.000001372 -0.000004125 0.000000079 0.000000772 -0.000006260 0.000005254 -0.000001380 0.000002812 -0.000004250 0.000000503 -0.000000634 -0.000002668 -0.000000400 -0.000000820 0.000002583 -0.000001057 0.000001255 -0.000001891 -0.000001065 -0.000002202 0.000001217 -0.000003064 -0.000006728 -0.000001814 0.000000696 -0.000000095 -0.000000058 -0.000000070 -0.000000703 0.000000511 0.000001640 0.000000503 -0.000001483 0.000001458 0.000002050 -0.000000849 0.000002068 0.000000119 -0.000000719 0.000001411 0.000001747 0.000000724 -0.000000242 0.000000280 0.000000683 -0.000000896 -0.000000424 0.000000767 -0.000001780 -0.000000109 0.000000541 0.000001266 0.000000309 -0.000001035 0.000000031 0.000000449 0.000003098 0.000000156 0.000003337 0.000000691 0.000001594 0.000002751 0.000001484 0.000000322 0.000001562 0.000001498 -0.000000018 0.000002326 -0.000000951 0.000000852 0.000001017 -0.000000794 0.000001132 0.000002242 -0.000000165 0.000000935 0.000001904 -0.000000069 -0.000001403 -0.000001458 0.000001416 -0.000000937 -0.000000367 -0.000000768 0.000000130 -0.000001650 0.000002459 -0.000002424 -0.000001783 -0.000001127 -0.000001182 -0.000003331 -0.000001862 0.000000167 -0.000002045 309.66509999999977 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-BELVIS12 PAULAPLA Optimization ipconazole_RSR CONF98 octanol EM64L-G16RevC.01 135 C1[X(C18H24ClN3O)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.66509999999977 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization ipconazole_RSR CONF98 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RSR/octanol/CONF98/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 1.7698 1.4412 0.9645 1.361 1.4566 1.3452 1.3215 1.3262 1.3615 1.5514 1.5609 1.5418 1.537 1.5455 1.0958 1.5597 1.5424 1.0938 1.5437 1.0951 1.0916 1.0928 1.0932 1.5362 1.5372 1.0955 1.0898 1.0878 1.5105 1.0927 1.095 1.0947 1.0951 1.0909 1.0943 1.0954 1.0948 1.3986 1.4002 1.0784 1.3946 1.0844 1.3931 1.0853 1.3901 1.0831 1.3912 1.0831 1.0797 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 21 109.3238 122.0863 109.3517 128.5512 102.8788 102.8531 112.523 111.3896 101.4116 102.3892 114.1118 115.4359 102.7728 118.5454 104.4004 117.1933 106.5649 106.1753 104.8754 116.6924 107.002 111.4113 108.41 108.1183 104.3302 110.4948 112.2969 110.2669 112.8115 106.7011 106.7403 109.9331 110.974 111.1745 111.2416 106.8223 115.4189 109.6903 107.1171 109.7332 107.5652 106.9344 115.3016 107.7153 107.1735 108.9769 109.5098 107.9186 115.5733 109.0641 106.8955 109.866 108.2949 106.7537 111.522 109.7702 112.2511 107.1831 108.2349 107.6757 111.3441 111.1664 110.8494 107.962 107.8291 107.5268 121.6399 120.2241 118.1315 110.3391 122.6843 126.9765 121.3855 119.5632 119.0443 121.4879 119.6236 118.8876 118.8502 120.6121 120.5375 118.7519 120.706 120.542 114.5755 121.8717 123.5518 119.344 119.2733 121.3823 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -50.4289 63.8938 -172.7642 -179.3041 -0.4047 -80.9177 40.9935 156.8917 100.4102 -137.6786 -21.7804 0.4296 -179.4552 179.2372 -0.6476 0.2603 179.904 -0.2509 179.6278 -0.0142 -179.6511 76.3559 -54.6968 -172.5423 -43.3355 -174.3882 67.7663 -168.7926 60.1547 -57.6908 -89.3865 34.4153 155.5945 31.0936 154.8955 -83.9253 155.6786 -80.5195 40.6597 179.8187 58.5884 -59.2517 58.5887 -62.6416 179.5183 -59.6506 179.119 61.2789 38.8642 -79.636 161.3604 170.7263 52.2261 -66.7775 -70.6159 170.8839 51.8803 74.9175 -160.5331 -44.8169 -49.3074 75.2419 -169.0419 -168.1738 -43.6245 72.0917 -7.5366 -128.2211 113.8282 -134.6495 104.666 -13.2847 106.4972 -14.1873 -132.138 71.6552 -52.6753 -167.7442 -167.9608 67.7087 -47.3603 -48.9334 -173.2638 71.6672 -19.2945 100.593 -140.4893 99.3611 -140.7514 -21.8337 -141.4529 -21.5654 97.3523 63.1358 -178.2308 -58.5172 -61.3912 57.2422 176.9558 -177.3759 -58.7425 60.971 56.2584 -64.1629 176.297 -175.9566 63.6221 -55.918 -59.5736 -179.9949 60.465 -102.4493 76.7598 21.4629 -159.328 137.712 -43.0788 178.1773 -0.8569 -1.0478 179.918 -178.2805 1.3574 0.956 -179.4061 0.2956 -179.5388 179.3347 -0.4997 -0.1135 179.7597 -179.754 0.1192 -179.6556 0.5898 0.179 -179.5756 179.5665 -0.6787 -0.3069 179.4479 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00054 0.00093 0.00282 0.00315 0.00368 0.00392 0.00539 0.00605 0.00800 0.00931 0.01035 0.01691 0.01729 0.01800 0.01887 0.02035 0.02186 0.02264 0.02514 0.02608 0.02645 0.02888 0.02901 0.03667 0.03699 0.03780 0.03860 0.03930 0.04031 0.04126 0.04201 0.04337 0.04443 0.04509 0.04527 0.04540 0.04575 0.04613 0.04818 0.04872 0.04946 0.05114 0.05552 0.05765 0.05930 0.06092 0.06401 0.06872 0.07328 0.07725 0.08190 0.08403 0.08917 0.09552 0.10994 0.11154 0.11440 0.11755 0.11776 0.11811 0.12108 0.12242 0.12529 0.12837 0.13138 0.13581 0.14102 0.14329 0.14823 0.15100 0.15445 0.16249 0.16619 0.17941 0.18306 0.18541 0.18938 0.19013 0.19322 0.19389 0.20216 0.21560 0.22378 0.22661 0.23433 0.24276 0.24816 0.25580 0.25692 0.26370 0.26454 0.27778 0.27982 0.29029 0.29192 0.29341 0.30742 0.31357 0.31924 0.32433 0.32650 0.32773 0.32796 0.32836 0.32883 0.32983 0.33110 0.33278 0.33496 0.33690 0.33809 0.33859 0.33962 0.34190 0.34788 0.35167 0.35359 0.35389 0.35716 0.35935 0.36069 0.36842 0.37095 0.38421 0.40509 0.40761 0.41622 0.44512 0.46056 0.46113 0.48898 0.50233 0.50833 0.52124 0.55734 Angle between quadratic step and forces= 80.96 degrees. 1 2 0.00022374 0.00000002 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 3.34441 2.72349 1.82273 2.57190 2.75257 2.54214 2.49724 2.50617 2.57290 2.93176 2.94969 2.91362 2.90442 2.92049 2.07080 2.94732 2.91469 2.06693 2.91711 2.06938 2.06275 2.06500 2.06594 2.90297 2.90496 2.07023 2.05946 2.05557 2.85440 2.06496 2.06918 2.06876 2.06936 2.06150 2.06799 2.07000 2.06884 2.64293 2.64599 2.03786 2.63536 2.04914 2.63264 2.05090 2.62692 2.04674 2.62904 2.04667 2.04025 1.90806 2.13081 1.90855 2.24364 1.79557 1.79513 1.96390 1.94412 1.76997 1.78703 1.99163 2.01474 1.79372 2.06901 1.82213 2.04541 1.85991 1.85311 1.83042 2.03667 1.86754 1.94449 1.89211 1.88702 1.82091 1.92850 1.95995 1.92452 1.96893 1.86228 1.86297 1.91870 1.93686 1.94036 1.94153 1.86440 2.01444 1.91446 1.86955 1.91521 1.87737 1.86636 2.01239 1.87999 1.87053 1.90201 1.91131 1.88353 2.01713 1.90353 1.86568 1.91752 1.89010 1.86320 1.94643 1.91585 1.95915 1.87070 1.88906 1.87930 1.94332 1.94022 1.93469 1.88429 1.88197 1.87670 2.12302 2.09831 2.06178 1.92578 2.14124 2.21616 2.11858 2.08677 2.07772 2.12036 2.08783 2.07498 2.07433 2.10508 2.10378 2.07261 2.10672 2.10386 1.99972 2.12706 2.15639 2.08295 2.08171 2.11852 -0.88015 1.11516 -3.01530 -3.12945 -0.00706 -1.41228 0.71547 2.73828 1.75249 -2.40294 -0.38014 0.00750 -3.13208 3.12828 -0.01130 0.00454 3.13992 -0.00438 3.13510 -0.00025 -3.13550 1.33266 -0.95464 -3.01143 -0.75635 -3.04365 1.18274 -2.94599 1.04990 -1.00689 -1.56009 0.60066 2.71564 0.54269 2.70344 -1.46477 2.71710 -1.40533 0.70965 3.13843 1.02256 -1.03414 1.02257 -1.09330 3.13318 -1.04110 3.12622 1.06952 0.67831 -1.38991 2.81627 2.97974 0.91152 -1.16549 -1.23248 2.98249 0.90548 1.30756 -2.80183 -0.78220 -0.86058 1.31322 -2.95034 -2.93519 -0.76139 1.25824 -0.13154 -2.23788 1.98668 -2.35008 1.82677 -0.23186 1.85873 -0.24762 -2.30624 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0.00001 3.34441 2.72351 1.82273 2.57189 2.75257 2.54215 2.49725 2.50617 2.57290 2.93175 2.94965 2.91362 2.90443 2.92049 2.07080 2.94730 2.91469 2.06693 2.91711 2.06937 2.06276 2.06500 2.06594 2.90297 2.90496 2.07023 2.05946 2.05557 2.85440 2.06496 2.06918 2.06876 2.06936 2.06150 2.06799 2.07000 2.06884 2.64294 2.64599 2.03786 2.63535 2.04914 2.63265 2.05091 2.62693 2.04674 2.62903 2.04667 2.04024 1.90808 2.13079 1.90855 2.24366 1.79558 1.79513 1.96390 1.94411 1.76996 1.78703 1.99162 2.01474 1.79374 2.06901 1.82214 2.04541 1.85990 1.85310 1.83042 2.03670 1.86753 1.94449 1.89210 1.88702 1.82093 1.92851 1.95993 1.92450 1.96894 1.86228 1.86298 1.91870 1.93684 1.94040 1.94151 1.86439 2.01446 1.91445 1.86954 1.91521 1.87737 1.86635 2.01239 1.87997 1.87054 1.90200 1.91132 1.88353 2.01714 1.90353 1.86566 1.91754 1.89010 1.86320 1.94644 1.91585 1.95915 1.87069 1.88905 1.87930 1.94332 1.94023 1.93468 1.88429 1.88197 1.87669 2.12302 2.09830 2.06178 1.92578 2.14125 2.21615 2.11858 2.08677 2.07772 2.12036 2.08783 2.07497 2.07433 2.10509 2.10377 2.07261 2.10671 2.10386 1.99972 2.12706 2.15639 2.08294 2.08171 2.11852 -0.88022 1.11509 -3.01536 -3.12949 -0.00705 -1.41240 0.71534 2.73813 1.75230 -2.40315 -0.38036 0.00748 -3.13206 3.12833 -0.01122 0.00454 3.13991 -0.00437 3.13507 -0.00025 -3.13550 1.33268 -0.95464 -3.01142 -0.75633 -3.04365 1.18276 -2.94598 1.04989 -1.00689 -1.55997 0.60078 2.71577 0.54281 2.70357 -1.46464 2.71723 -1.40520 0.70978 3.13833 1.02248 -1.03421 1.02247 -1.09338 3.13311 -1.04120 3.12614 1.06944 0.67816 -1.39006 2.81613 2.97960 0.91138 -1.16562 -1.23264 2.98233 0.90533 1.30744 -2.80194 -0.78233 -0.86072 1.31309 -2.95048 -2.93531 -0.76150 1.25811 -0.13175 -2.23815 1.98643 -2.35032 1.82647 -0.23214 1.85850 -0.24790 -2.30650 1.25074 -0.91926 -2.92758 -2.93133 1.18185 -0.82647 -0.85393 -3.02393 1.25093 -0.33653 1.75594 -2.45175 1.73442 -2.45630 -0.38080 -2.46859 -0.37613 1.69937 1.10183 -3.11082 -1.02142 -1.07159 0.99895 3.08835 -3.09590 -1.02535 1.06404 0.98186 -1.11990 3.07692 -3.07104 1.11039 -0.97598 -1.03978 -3.14153 1.05528 -1.78811 1.33969 0.37459 -2.78080 2.40351 -0.75187 3.10979 -0.01496 -0.01828 3.14015 -3.11159 0.02369 0.01668 -3.13122 0.00516 -3.13355 3.13000 -0.00871 -0.00198 3.13740 -3.13731 0.00207 -3.13559 0.01029 0.00312 -3.13419 3.13404 -0.01184 -0.00535 3.13196 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.001081 0.000224 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.630407e-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 1.7698 1.4412 0.9645 1.361 1.4566 1.3452 1.3215 1.3262 1.3615 1.5514 1.5609 1.5418 1.537 1.5455 1.0958 1.5597 1.5424 1.0938 1.5437 1.0951 1.0916 1.0928 1.0932 1.5362 1.5372 1.0955 1.0898 1.0878 1.5105 1.0927 1.095 1.0947 1.0951 1.0909 1.0943 1.0954 1.0948 1.3986 1.4002 1.0784 1.3946 1.0844 1.3931 1.0853 1.3901 1.0831 1.3912 1.0831 1.0797 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 109.3238 122.0863 109.3517 128.5512 102.8788 102.8531 112.523 111.3896 101.4116 102.3892 114.1118 115.4359 102.7728 118.5454 104.4004 117.1933 106.5649 106.1753 104.8754 116.6924 107.002 111.4113 108.41 108.1183 104.3302 110.4948 112.2969 110.2669 112.8115 106.7011 106.7403 109.9331 110.974 111.1745 111.2416 106.8223 115.4189 109.6903 107.1171 109.7332 107.5652 106.9344 115.3016 107.7153 107.1735 108.9769 109.5098 107.9186 115.5733 109.0641 106.8955 109.866 108.2949 106.7537 111.522 109.7702 112.2511 107.1831 108.2349 107.6757 111.3441 111.1664 110.8494 107.962 107.8291 107.5268 121.6399 120.2241 118.1315 110.3391 122.6843 126.9765 121.3855 119.5632 119.0443 121.4879 119.6236 118.8876 118.8502 120.6121 120.5375 118.7519 120.706 120.542 114.5755 121.8717 123.5518 119.344 119.2733 121.3823 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -50.4289 63.8938 -172.7642 -179.3041 -0.4047 -80.9177 40.9935 156.8917 100.4102 -137.6786 -21.7804 0.4296 -179.4552 179.2372 -0.6476 0.2603 179.904 -0.2509 179.6278 -0.0142 -179.6511 76.3559 -54.6968 -172.5423 -43.3355 -174.3882 67.7663 -168.7926 60.1547 -57.6908 -89.3865 34.4153 155.5945 31.0936 154.8955 -83.9253 155.6786 -80.5195 40.6597 179.8187 58.5884 -59.2517 58.5887 -62.6416 179.5183 -59.6506 179.119 61.2789 38.8642 -79.636 161.3604 170.7263 52.2261 -66.7775 -70.6159 170.8839 51.8803 74.9175 -160.5331 -44.8169 -49.3074 75.2419 -169.0419 -168.1738 -43.6245 72.0917 -7.5366 -128.2211 113.8282 -134.6495 104.666 -13.2847 106.4972 -14.1873 -132.138 71.6552 -52.6753 -167.7442 -167.9608 67.7087 -47.3603 -48.9334 -173.2638 71.6672 -19.2945 100.593 -140.4893 99.3611 -140.7514 -21.8337 -141.4529 -21.5654 97.3523 63.1358 -178.2308 -58.5172 -61.3912 57.2422 176.9558 -177.3759 -58.7425 60.971 56.2584 -64.1629 176.297 -175.9566 63.6221 -55.918 -59.5736 -179.9949 60.465 -102.4493 76.7598 21.4629 -159.328 137.712 -43.0788 178.1773 -0.8569 -1.0478 179.918 -178.2805 1.3574 0.956 -179.4061 0.2956 -179.5388 179.3347 -0.4997 -0.1135 179.7597 -179.754 0.1192 -179.6556 0.5898 0.179 -179.5756 179.5665 -0.6787 -0.3069 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2161.2679989632 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 -0.0614522811 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 7.252119 0.000000 6.266676 3.667516 0.000000 7.473150 4.471363 1.360992 0.000000 6.365946 5.769601 2.192877 2.257572 0.000000 7.091525 1.441210 2.533484 3.289723 4.524482 0.000000 8.527088 2.489368 3.102443 3.221834 4.874080 1.551420 0.000000 6.853507 2.480811 3.143430 4.025773 4.599447 1.560910 2.425380 0.000000 9.244956 3.007867 4.381303 4.598561 5.956356 2.413185 1.536951 2.490454 0.000000 8.349209 3.196010 4.309348 4.850369 5.639436 2.473643 2.433018 1.559654 1.543666 0.000000 9.431999 3.098922 3.779460 3.528463 5.606336 2.662105 1.545457 3.895719 2.630902 3.882893 0.000000 6.216205 2.309460 1.456599 2.465783 3.611435 1.541822 2.595858 2.623160 3.836858 3.862492 3.232197 0.000000 6.073510 2.893714 4.117126 5.241140 5.454264 2.641652 3.829789 1.542388 3.717780 2.562783 5.189514 3.421755 0.000000 10.104072 3.150378 5.019344 4.952192 7.005480 3.387976 2.605072 4.631260 3.126097 4.470783 1.536185 4.129608 5.661911 0.000000 10.631408 4.582905 4.594823 3.925946 6.005727 3.941864 2.520414 4.913503 3.256565 4.606829 1.537240 4.451850 6.349345 2.513491 0.000000 4.563562 3.540530 3.983539 5.289628 5.087979 3.315044 4.733767 2.582995 4.988998 3.933569 5.975643 3.419404 1.510483 6.539049 7.199568 0.000000 5.511155 4.643397 1.345243 2.208019 1.326210 3.507908 4.205500 3.605217 5.279035 4.865458 5.064527 2.524620 4.306457 6.318444 5.780580 3.854714 0.000000 4.028323 3.542466 4.381476 5.723953 5.691382 3.749681 5.291872 3.540542 5.726238 4.922398 6.282140 3.557928 2.540463 6.655242 7.653699 1.398578 4.385710 0.000000 4.026379 4.753274 4.177812 5.438393 4.643110 4.216365 5.493923 3.305936 5.792431 4.606978 6.804943 4.089721 2.524165 7.581572 7.873705 1.400200 3.590505 2.400673 0.000000 2.734186 4.728259 4.896695 6.238431 5.877062 4.865022 6.401862 4.740576 6.993927 6.199466 7.302493 4.300304 3.826446 7.744591 8.653624 2.435650 4.650392 1.394574 2.785493 0.000000 2.734144 5.701528 4.715195 5.976424 4.859716 5.237370 6.572010 4.566362 7.048683 5.949211 7.761953 4.755414 3.815252 8.561996 8.851395 2.437030 3.903327 2.787725 1.393133 2.425306 0.000000 7.459795 5.611819 2.097705 1.321485 1.361520 4.345624 4.316730 4.742560 5.536397 5.572259 4.759175 3.501908 5.874737 6.227131 4.942930 5.768384 2.101408 6.319772 5.591854 6.666552 5.975449 0.000000 1.769786 5.669647 5.031424 6.338798 5.475198 5.490439 6.950870 5.140157 7.554550 6.614605 7.964906 4.826814 4.303903 8.614231 9.189253 2.793807 4.412502 2.397512 2.396021 1.390106 1.391228 6.489704 0.000000 8.495884 3.368444 2.690010 2.553116 4.090253 2.110294 1.095821 2.624284 2.126827 2.697537 2.129043 2.744358 4.151785 3.491682 2.570565 4.925976 3.656810 5.638311 5.420153 6.638108 6.452568 3.465337 6.979774 0.000000 6.580867 3.352882 2.679922 3.530989 3.700661 2.152024 2.820407 1.093771 3.107194 2.169414 4.286600 2.699950 2.150478 5.290394 5.107619 2.738626 2.836543 3.847934 2.986062 4.836723 4.177045 3.987183 4.950431 2.573684 0.000000 9.623736 2.855388 5.098326 5.389727 6.859021 2.811724 2.177142 3.067992 1.095068 2.180179 2.848424 4.287292 3.987537 2.759702 3.634009 5.308179 6.073293 5.868257 6.299099 7.191548 7.550515 6.435320 7.919262 3.044382 3.905613 0.000000 10.168429 4.066663 5.014077 4.983195 6.356915 3.386439 2.196991 3.381024 1.091563 2.209292 2.979322 4.691634 4.655994 3.530824 3.063532 5.940964 5.875898 6.761465 6.620165 8.009711 7.889438 5.814423 8.490529 2.436607 3.787595 1.754340 0.000000 8.688684 4.206363 4.590030 4.996848 5.521315 3.269760 3.031581 2.188312 2.189890 1.092752 4.483052 4.472752 3.176560 5.261155 4.919130 4.426644 4.949944 5.585000 4.799316 6.777101 6.138626 5.496172 6.992447 2.915982 2.291884 3.014396 2.391810 0.000000 8.615400 3.492703 5.233216 5.879716 6.600810 3.176897 3.313654 2.201900 2.191105 1.093247 4.645219 4.616883 2.563432 4.937389 5.435715 4.065375 5.741989 5.008330 4.850250 6.351014 6.225142 6.617957 6.849127 3.745314 2.968852 2.351246 2.810101 1.755212 0.000000 8.940949 3.213296 3.282657 2.968828 5.147253 2.781607 2.141316 4.201176 3.518782 4.551072 1.095520 2.788263 5.422705 2.139114 2.131745 5.945471 4.620254 6.096015 6.721937 6.954898 7.515982 4.261045 7.601631 2.499765 4.468227 3.780866 3.966237 5.149509 5.361154 0.000000 6.801048 2.509709 2.067716 2.627979 4.188491 2.158180 2.850773 3.541436 4.238871 4.596711 2.925187 1.089817 4.345362 3.683059 4.185477 4.358567 3.270868 4.251428 5.104086 4.897416 5.662060 3.817996 5.550052 3.133508 3.722795 4.543255 5.044494 5.274198 5.331861 2.199882 0.000000 5.223738 2.522521 2.059262 3.296634 3.907117 2.163482 3.522227 2.877925 4.567744 4.322965 4.225437 1.087760 3.165483 4.933726 5.514624 2.747690 2.645849 2.614815 3.457731 3.234310 3.955270 4.124175 3.837880 3.724729 2.979188 4.922163 5.508947 4.966664 4.914354 3.777745 1.760788 0.000000 6.542017 2.535402 4.751518 5.845519 6.335544 2.833247 4.005194 2.161948 3.762291 2.851609 5.198904 3.769520 1.092731 5.367738 6.468431 2.144156 5.138544 2.652738 3.396669 4.037300 4.565262 6.638497 4.799373 4.580089 3.048748 3.720528 4.769006 3.691386 2.561016 5.489077 4.507913 3.494514 0.000000 6.507647 3.875473 4.891891 5.946110 5.938605 3.529980 4.481740 2.135313 4.073641 2.655155 5.934985 4.391247 1.094963 6.429264 6.953450 2.125761 4.912497 3.320705 2.693663 4.496340 4.049845 6.439409 4.766969 4.692626 2.517241 4.389587 4.863018 2.987268 2.425922 6.279161 5.356374 4.182981 1.755792 0.000000 8.004840 0.964548 4.445026 5.148622 6.492939 1.981775 2.600914 2.684013 2.631465 2.929210 3.210011 3.179316 3.054989 2.970256 4.604178 4.010280 5.412345 4.129203 5.260196 5.411054 6.325115 6.289189 6.367460 3.601430 3.698397 2.182396 3.670988 4.009071 3.008243 3.606760 3.376293 3.447877 2.487754 3.871801 0.000000 10.759921 3.605103 5.732079 5.678909 7.647444 3.846007 2.909789 4.813899 2.868635 4.302000 2.189117 4.869978 5.818993 1.094740 2.784906 6.891450 6.971823 7.129601 7.950280 8.322013 9.042111 6.896008 9.187500 3.806068 5.544241 2.281779 3.087435 5.055893 4.621908 3.065754 4.593290 5.654866 5.462713 6.445976 3.140775 0.000000 10.811669 4.071617 5.650224 5.412816 7.583538 4.334762 3.534191 5.661135 4.155059 5.539575 2.167265 4.837584 6.699557 1.095060 2.725006 7.490921 6.986053 7.509285 8.519997 8.514944 9.427630 6.683643 9.405239 4.284053 6.257667 3.806468 4.426088 6.285132 6.025838 2.457833 4.195555 5.650426 6.399300 7.499549 3.969590 1.762365 0.000000 9.476130 2.473382 4.979665 5.177252 7.101725 3.143121 2.884726 4.438682 3.406498 4.501685 2.195242 3.841210 5.220448 1.090901 3.481874 6.002636 6.246498 5.942225 7.156807 7.019986 8.084440 6.482224 8.003586 3.892424 5.216796 2.891179 4.070780 5.434059 4.836897 2.506941 3.376703 4.452305 4.785505 6.070863 2.319027 1.770852 1.764838 0.000000 10.409552 5.018741 4.192715 3.301742 5.268252 4.101253 2.746236 4.930710 3.616788 4.735802 2.187518 4.402965 6.439297 3.477541 1.094332 7.182451 5.251821 7.735027 7.672916 8.649156 8.593877 4.129275 9.027475 2.336814 4.885155 4.251346 3.364509 4.853488 5.690818 2.477642 4.250996 5.489637 6.735904 6.996636 5.170612 3.808644 3.721570 4.342458 0.000000 11.251584 4.937778 5.325666 4.751355 6.677613 4.338696 2.807982 5.067540 2.990192 4.418511 2.186100 5.137573 6.487911 2.798460 1.095399 7.518368 6.441337 8.082735 8.210167 9.184543 9.298371 5.689045 9.724382 2.916287 5.330759 3.304036 2.487476 4.649854 5.143710 3.058396 5.008955 6.168387 6.564090 6.959141 4.755726 2.623858 3.118007 3.814768 1.771102 0.000000 11.322370 5.257946 5.304505 4.530296 6.705269 4.788573 3.482235 5.900670 4.251144 5.649796 2.181654 5.133514 7.292114 2.731361 1.094782 8.081071 6.531914 8.412865 8.792881 9.358843 9.706032 5.546251 9.948182 3.594096 6.117133 4.468871 4.059981 6.005180 6.434229 2.476369 4.662087 6.179320 7.343805 7.954632 5.296380 3.088580 2.484442 3.737384 1.769108 1.766562 0.000000 4.534324 4.714582 2.130580 3.234374 2.154578 3.748837 4.738268 3.586613 5.650857 4.991952 5.734031 2.844813 3.892184 6.854807 6.600775 3.131586 1.078387 3.652347 2.671625 3.778089 2.832628 3.159000 3.389460 4.336198 2.864318 6.372022 6.351313 5.116544 5.722390 5.337885 3.710738 2.556196 4.762946 4.454066 5.486817 7.472952 7.593763 6.639692 6.162501 7.203332 7.389243 0.000000 4.876282 2.999746 4.711363 5.982521 6.323018 3.616080 5.130718 3.680074 5.520879 4.915236 5.965823 3.601518 2.747466 6.100767 7.423441 2.151358 4.996970 1.084358 3.386922 2.142192 3.872040 6.764573 3.377394 5.673428 4.244629 5.469967 6.600309 5.740314 4.904468 5.816247 4.099193 2.754957 2.432191 3.633802 3.514486 6.560305 6.924621 5.275310 7.654365 7.832843 8.115801 4.426081 0.000000 4.874052 5.194422 4.376413 5.494223 4.550169 4.445714 5.502628 3.271109 5.646747 4.337437 6.920720 4.505158 2.721286 7.801058 7.829991 2.154233 3.701522 3.387915 1.085292 3.870744 2.139978 5.510274 3.376293 5.286380 2.743481 6.270878 6.343197 4.289409 4.612700 6.946440 5.579214 4.096675 3.735624 2.541351 5.599560 8.075602 8.774167 7.504523 7.548711 8.071750 8.812544 2.925306 4.289538 0.000000 2.873182 5.145861 5.542628 6.838239 6.617127 5.492937 7.028777 5.583009 7.688330 7.024157 7.764195 4.836231 4.696844 8.073564 9.172183 3.416576 5.405713 2.157828 3.868577 1.083087 3.405649 7.332916 2.153016 7.347983 5.764376 7.786199 8.734141 7.684004 7.147428 7.337182 5.233981 3.752896 4.728395 5.427482 5.841596 8.708784 8.758288 7.263281 9.232109 9.756040 9.788709 4.609075 2.472612 4.953819 0.000000 2.872720 6.669375 5.257976 6.411897 4.944366 6.070550 7.302958 5.320199 7.777337 6.630174 8.518911 5.541486 4.680890 9.424774 9.502197 3.418437 4.232229 3.870769 2.157485 3.405465 1.083052 6.189588 2.154045 7.050335 4.764362 8.367565 8.538876 6.666195 6.948742 8.261219 6.459270 4.825134 5.514336 4.763839 7.290110 9.900661 10.283735 9.014856 9.141712 9.946611 10.372110 3.190215 4.955080 2.470545 4.298336 0.000000 8.397570 6.529121 3.138710 2.102062 2.155054 5.254232 4.988947 5.662264 6.170831 6.325717 5.257780 4.490148 6.869222 6.758853 5.141585 6.824084 3.144080 7.399221 6.602108 7.729675 6.964088 1.079651 7.509367 4.061110 4.895852 7.098207 6.287376 6.149955 7.400561 4.777636 4.686293 5.170924 7.633139 7.383406 7.159495 7.402255 7.108258 7.143871 4.194682 5.875467 5.636615 4.173274 7.832551 6.443529 8.380899 7.094367 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4079322 0.1462243 0.1266319 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= 1.13D-06 NBF= 658 NBsUse= 657 1.00D-06 EigRej= 6.83D-07 NBFU= 657 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 678 677 677 677 678 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1400.40274704530 -1400.40274705 1 1.395090901063e+03 -7.600676752984e+03 2.643982334689e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245781245 LenY= 4245316803 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 14546 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 820000000 NMat= 141 IRICut= 352 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 5.06D-14 1.00D-09 XBig12= 2.33D+02 6.20D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 5.06D-14 1.00D-09 XBig12= 3.93D+01 1.14D+00. 141 vectors produced by pass 2 Test12= 5.06D-14 1.00D-09 XBig12= 2.93D-01 4.18D-02. 141 vectors produced by pass 3 Test12= 5.06D-14 1.00D-09 XBig12= 1.34D-03 2.57D-03. 141 vectors produced by pass 4 Test12= 5.06D-14 1.00D-09 XBig12= 3.37D-06 1.67D-04. 118 vectors produced by pass 5 Test12= 5.06D-14 1.00D-09 XBig12= 6.66D-09 8.37D-06. 35 vectors produced by pass 6 Test12= 5.06D-14 1.00D-09 XBig12= 9.03D-12 2.56D-07. 3 vectors produced by pass 7 Test12= 5.06D-14 1.00D-09 XBig12= 9.17D-15 9.34D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 861 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 325.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 366.508 28.900 306.888 -8.747 18.426 301.772 382.109 35.177 337.069 -9.233 29.093 347.446 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT154373S Mon Sep 6 02:07:15 2021 -1.17315888e+00 -2.00658954e+00 5.66169220e-01 3.66508417e+02 2.88995976e+01 3.06887760e+02 -8.74670928e+00 1.84258897e+01 3.01771712e+02 -11.6634 -0.0006 0.0006 0.0012 5.1038 9.7790 18.8877 31.7731 38.1865 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.7915 31.6405 38.1195 44.1421 58.6176 76.6505 84.8081 102.0272 124.9718 137.1775 169.5261 200.0822 217.8263 237.3187 241.9526 255.1439 284.9951 288.4687 301.5737 311.1291 318.3555 371.8552 376.7399 396.0799 404.7360 421.0006 431.8697 447.5483 471.2601 519.5266 570.1309 577.7544 615.9051 643.9286 649.1189 663.7361 677.8266 692.9670 720.3321 748.1201 777.0647 788.4449 826.3127 837.3493 840.9046 852.4107 870.7547 893.8892 903.3973 913.6948 932.9608 948.7958 957.4635 967.5839 970.5296 987.0384 988.7889 1001.2281 1007.5581 1016.6344 1026.7124 1030.0283 1045.1037 1080.8238 1091.7813 1092.8137 1111.3896 1126.4084 1137.8298 1146.1151 1168.1888 1186.7163 1203.4066 1205.7121 1216.9987 1227.1158 1233.6154 1236.9658 1247.6050 1289.1528 1293.3814 1303.6548 1311.7011 1318.0743 1323.2151 1333.7969 1341.1242 1347.5348 1358.1289 1365.5295 1374.4403 1384.3410 1389.9883 1396.5470 1400.7897 1411.7529 1420.9220 1434.1559 1478.0326 1479.9661 1482.4160 1485.5761 1487.0425 1491.5425 1493.3889 1504.3394 1508.6193 1515.7645 1534.1234 1610.4751 1627.6049 3010.5853 3015.5428 3022.5421 3025.0512 3029.1112 3031.0787 3037.7616 3043.5215 3067.4424 3071.0297 3074.9338 3077.7752 3081.1802 3088.7578 3094.7558 3110.2462 3149.2809 3164.9977 3175.5738 3195.8589 3197.4107 3245.2883 3263.9454 3806.5850 5.8062 4.2080 5.2598 3.5083 4.0150 4.5879 4.5452 4.1439 2.8611 4.9729 3.6717 4.2844 2.7286 1.4225 3.3226 1.1583 4.4833 3.9002 4.0783 4.7344 3.4743 4.5059 3.2021 2.2297 2.2557 2.9675 4.9454 1.8726 1.3216 2.8664 2.6078 2.9340 3.0327 6.1531 3.8613 4.6715 3.6805 3.5598 3.2490 3.2983 2.8753 4.1856 3.2158 1.5179 1.2800 2.0966 2.3188 1.4098 1.3972 1.9502 1.2395 6.8395 2.0750 1.4765 1.5540 2.2631 1.3680 1.9742 2.6185 2.3561 4.1671 3.8404 2.5927 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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 6-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C18H24ClN3O)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.66509999999977 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RSR/octanol/CONF98 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction ipconazole_RSR CONF98 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 2161.2679989632 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 -0.0614522811 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 7.252119 0.000000 6.266676 3.667516 0.000000 7.473150 4.471363 1.360992 0.000000 6.365946 5.769601 2.192877 2.257572 0.000000 7.091525 1.441210 2.533484 3.289723 4.524482 0.000000 8.527088 2.489368 3.102443 3.221834 4.874080 1.551420 0.000000 6.853507 2.480811 3.143430 4.025773 4.599447 1.560910 2.425380 0.000000 9.244956 3.007867 4.381303 4.598561 5.956356 2.413185 1.536951 2.490454 0.000000 8.349209 3.196010 4.309348 4.850369 5.639436 2.473643 2.433018 1.559654 1.543666 0.000000 9.431999 3.098922 3.779460 3.528463 5.606336 2.662105 1.545457 3.895719 2.630902 3.882893 0.000000 6.216205 2.309460 1.456599 2.465783 3.611435 1.541822 2.595858 2.623160 3.836858 3.862492 3.232197 0.000000 6.073510 2.893714 4.117126 5.241140 5.454264 2.641652 3.829789 1.542388 3.717780 2.562783 5.189514 3.421755 0.000000 10.104072 3.150378 5.019344 4.952192 7.005480 3.387976 2.605072 4.631260 3.126097 4.470783 1.536185 4.129608 5.661911 0.000000 10.631408 4.582905 4.594823 3.925946 6.005727 3.941864 2.520414 4.913503 3.256565 4.606829 1.537240 4.451850 6.349345 2.513491 0.000000 4.563562 3.540530 3.983539 5.289628 5.087979 3.315044 4.733767 2.582995 4.988998 3.933569 5.975643 3.419404 1.510483 6.539049 7.199568 0.000000 5.511155 4.643397 1.345243 2.208019 1.326210 3.507908 4.205500 3.605217 5.279035 4.865458 5.064527 2.524620 4.306457 6.318444 5.780580 3.854714 0.000000 4.028323 3.542466 4.381476 5.723953 5.691382 3.749681 5.291872 3.540542 5.726238 4.922398 6.282140 3.557928 2.540463 6.655242 7.653699 1.398578 4.385710 0.000000 4.026379 4.753274 4.177812 5.438393 4.643110 4.216365 5.493923 3.305936 5.792431 4.606978 6.804943 4.089721 2.524165 7.581572 7.873705 1.400200 3.590505 2.400673 0.000000 2.734186 4.728259 4.896695 6.238431 5.877062 4.865022 6.401862 4.740576 6.993927 6.199466 7.302493 4.300304 3.826446 7.744591 8.653624 2.435650 4.650392 1.394574 2.785493 0.000000 2.734144 5.701528 4.715195 5.976424 4.859716 5.237370 6.572010 4.566362 7.048683 5.949211 7.761953 4.755414 3.815252 8.561996 8.851395 2.437030 3.903327 2.787725 1.393133 2.425306 0.000000 7.459795 5.611819 2.097705 1.321485 1.361520 4.345624 4.316730 4.742560 5.536397 5.572259 4.759175 3.501908 5.874737 6.227131 4.942930 5.768384 2.101408 6.319772 5.591854 6.666552 5.975449 0.000000 1.769786 5.669647 5.031424 6.338798 5.475198 5.490439 6.950870 5.140157 7.554550 6.614605 7.964906 4.826814 4.303903 8.614231 9.189253 2.793807 4.412502 2.397512 2.396021 1.390106 1.391228 6.489704 0.000000 8.495884 3.368444 2.690010 2.553116 4.090253 2.110294 1.095821 2.624284 2.126827 2.697537 2.129043 2.744358 4.151785 3.491682 2.570565 4.925976 3.656810 5.638311 5.420153 6.638108 6.452568 3.465337 6.979774 0.000000 6.580867 3.352882 2.679922 3.530989 3.700661 2.152024 2.820407 1.093771 3.107194 2.169414 4.286600 2.699950 2.150478 5.290394 5.107619 2.738626 2.836543 3.847934 2.986062 4.836723 4.177045 3.987183 4.950431 2.573684 0.000000 9.623736 2.855388 5.098326 5.389727 6.859021 2.811724 2.177142 3.067992 1.095068 2.180179 2.848424 4.287292 3.987537 2.759702 3.634009 5.308179 6.073293 5.868257 6.299099 7.191548 7.550515 6.435320 7.919262 3.044382 3.905613 0.000000 10.168429 4.066663 5.014077 4.983195 6.356915 3.386439 2.196991 3.381024 1.091563 2.209292 2.979322 4.691634 4.655994 3.530824 3.063532 5.940964 5.875898 6.761465 6.620165 8.009711 7.889438 5.814423 8.490529 2.436607 3.787595 1.754340 0.000000 8.688684 4.206363 4.590030 4.996848 5.521315 3.269760 3.031581 2.188312 2.189890 1.092752 4.483052 4.472752 3.176560 5.261155 4.919130 4.426644 4.949944 5.585000 4.799316 6.777101 6.138626 5.496172 6.992447 2.915982 2.291884 3.014396 2.391810 0.000000 8.615400 3.492703 5.233216 5.879716 6.600810 3.176897 3.313654 2.201900 2.191105 1.093247 4.645219 4.616883 2.563432 4.937389 5.435715 4.065375 5.741989 5.008330 4.850250 6.351014 6.225142 6.617957 6.849127 3.745314 2.968852 2.351246 2.810101 1.755212 0.000000 8.940949 3.213296 3.282657 2.968828 5.147253 2.781607 2.141316 4.201176 3.518782 4.551072 1.095520 2.788263 5.422705 2.139114 2.131745 5.945471 4.620254 6.096015 6.721937 6.954898 7.515982 4.261045 7.601631 2.499765 4.468227 3.780866 3.966237 5.149509 5.361154 0.000000 6.801048 2.509709 2.067716 2.627979 4.188491 2.158180 2.850773 3.541436 4.238871 4.596711 2.925187 1.089817 4.345362 3.683059 4.185477 4.358567 3.270868 4.251428 5.104086 4.897416 5.662060 3.817996 5.550052 3.133508 3.722795 4.543255 5.044494 5.274198 5.331861 2.199882 0.000000 5.223738 2.522521 2.059262 3.296634 3.907117 2.163482 3.522227 2.877925 4.567744 4.322965 4.225437 1.087760 3.165483 4.933726 5.514624 2.747690 2.645849 2.614815 3.457731 3.234310 3.955270 4.124175 3.837880 3.724729 2.979188 4.922163 5.508947 4.966664 4.914354 3.777745 1.760788 0.000000 6.542017 2.535402 4.751518 5.845519 6.335544 2.833247 4.005194 2.161948 3.762291 2.851609 5.198904 3.769520 1.092731 5.367738 6.468431 2.144156 5.138544 2.652738 3.396669 4.037300 4.565262 6.638497 4.799373 4.580089 3.048748 3.720528 4.769006 3.691386 2.561016 5.489077 4.507913 3.494514 0.000000 6.507647 3.875473 4.891891 5.946110 5.938605 3.529980 4.481740 2.135313 4.073641 2.655155 5.934985 4.391247 1.094963 6.429264 6.953450 2.125761 4.912497 3.320705 2.693663 4.496340 4.049845 6.439409 4.766969 4.692626 2.517241 4.389587 4.863018 2.987268 2.425922 6.279161 5.356374 4.182981 1.755792 0.000000 8.004840 0.964548 4.445026 5.148622 6.492939 1.981775 2.600914 2.684013 2.631465 2.929210 3.210011 3.179316 3.054989 2.970256 4.604178 4.010280 5.412345 4.129203 5.260196 5.411054 6.325115 6.289189 6.367460 3.601430 3.698397 2.182396 3.670988 4.009071 3.008243 3.606760 3.376293 3.447877 2.487754 3.871801 0.000000 10.759921 3.605103 5.732079 5.678909 7.647444 3.846007 2.909789 4.813899 2.868635 4.302000 2.189117 4.869978 5.818993 1.094740 2.784906 6.891450 6.971823 7.129601 7.950280 8.322013 9.042111 6.896008 9.187500 3.806068 5.544241 2.281779 3.087435 5.055893 4.621908 3.065754 4.593290 5.654866 5.462713 6.445976 3.140775 0.000000 10.811669 4.071617 5.650224 5.412816 7.583538 4.334762 3.534191 5.661135 4.155059 5.539575 2.167265 4.837584 6.699557 1.095060 2.725006 7.490921 6.986053 7.509285 8.519997 8.514944 9.427630 6.683643 9.405239 4.284053 6.257667 3.806468 4.426088 6.285132 6.025838 2.457833 4.195555 5.650426 6.399300 7.499549 3.969590 1.762365 0.000000 9.476130 2.473382 4.979665 5.177252 7.101725 3.143121 2.884726 4.438682 3.406498 4.501685 2.195242 3.841210 5.220448 1.090901 3.481874 6.002636 6.246498 5.942225 7.156807 7.019986 8.084440 6.482224 8.003586 3.892424 5.216796 2.891179 4.070780 5.434059 4.836897 2.506941 3.376703 4.452305 4.785505 6.070863 2.319027 1.770852 1.764838 0.000000 10.409552 5.018741 4.192715 3.301742 5.268252 4.101253 2.746236 4.930710 3.616788 4.735802 2.187518 4.402965 6.439297 3.477541 1.094332 7.182451 5.251821 7.735027 7.672916 8.649156 8.593877 4.129275 9.027475 2.336814 4.885155 4.251346 3.364509 4.853488 5.690818 2.477642 4.250996 5.489637 6.735904 6.996636 5.170612 3.808644 3.721570 4.342458 0.000000 11.251584 4.937778 5.325666 4.751355 6.677613 4.338696 2.807982 5.067540 2.990192 4.418511 2.186100 5.137573 6.487911 2.798460 1.095399 7.518368 6.441337 8.082735 8.210167 9.184543 9.298371 5.689045 9.724382 2.916287 5.330759 3.304036 2.487476 4.649854 5.143710 3.058396 5.008955 6.168387 6.564090 6.959141 4.755726 2.623858 3.118007 3.814768 1.771102 0.000000 11.322370 5.257946 5.304505 4.530296 6.705269 4.788573 3.482235 5.900670 4.251144 5.649796 2.181654 5.133514 7.292114 2.731361 1.094782 8.081071 6.531914 8.412865 8.792881 9.358843 9.706032 5.546251 9.948182 3.594096 6.117133 4.468871 4.059981 6.005180 6.434229 2.476369 4.662087 6.179320 7.343805 7.954632 5.296380 3.088580 2.484442 3.737384 1.769108 1.766562 0.000000 4.534324 4.714582 2.130580 3.234374 2.154578 3.748837 4.738268 3.586613 5.650857 4.991952 5.734031 2.844813 3.892184 6.854807 6.600775 3.131586 1.078387 3.652347 2.671625 3.778089 2.832628 3.159000 3.389460 4.336198 2.864318 6.372022 6.351313 5.116544 5.722390 5.337885 3.710738 2.556196 4.762946 4.454066 5.486817 7.472952 7.593763 6.639692 6.162501 7.203332 7.389243 0.000000 4.876282 2.999746 4.711363 5.982521 6.323018 3.616080 5.130718 3.680074 5.520879 4.915236 5.965823 3.601518 2.747466 6.100767 7.423441 2.151358 4.996970 1.084358 3.386922 2.142192 3.872040 6.764573 3.377394 5.673428 4.244629 5.469967 6.600309 5.740314 4.904468 5.816247 4.099193 2.754957 2.432191 3.633802 3.514486 6.560305 6.924621 5.275310 7.654365 7.832843 8.115801 4.426081 0.000000 4.874052 5.194422 4.376413 5.494223 4.550169 4.445714 5.502628 3.271109 5.646747 4.337437 6.920720 4.505158 2.721286 7.801058 7.829991 2.154233 3.701522 3.387915 1.085292 3.870744 2.139978 5.510274 3.376293 5.286380 2.743481 6.270878 6.343197 4.289409 4.612700 6.946440 5.579214 4.096675 3.735624 2.541351 5.599560 8.075602 8.774167 7.504523 7.548711 8.071750 8.812544 2.925306 4.289538 0.000000 2.873182 5.145861 5.542628 6.838239 6.617127 5.492937 7.028777 5.583009 7.688330 7.024157 7.764195 4.836231 4.696844 8.073564 9.172183 3.416576 5.405713 2.157828 3.868577 1.083087 3.405649 7.332916 2.153016 7.347983 5.764376 7.786199 8.734141 7.684004 7.147428 7.337182 5.233981 3.752896 4.728395 5.427482 5.841596 8.708784 8.758288 7.263281 9.232109 9.756040 9.788709 4.609075 2.472612 4.953819 0.000000 2.872720 6.669375 5.257976 6.411897 4.944366 6.070550 7.302958 5.320199 7.777337 6.630174 8.518911 5.541486 4.680890 9.424774 9.502197 3.418437 4.232229 3.870769 2.157485 3.405465 1.083052 6.189588 2.154045 7.050335 4.764362 8.367565 8.538876 6.666195 6.948742 8.261219 6.459270 4.825134 5.514336 4.763839 7.290110 9.900661 10.283735 9.014856 9.141712 9.946611 10.372110 3.190215 4.955080 2.470545 4.298336 0.000000 8.397570 6.529121 3.138710 2.102062 2.155054 5.254232 4.988947 5.662264 6.170831 6.325717 5.257780 4.490148 6.869222 6.758853 5.141585 6.824084 3.144080 7.399221 6.602108 7.729675 6.964088 1.079651 7.509367 4.061110 4.895852 7.098207 6.287376 6.149955 7.400561 4.777636 4.686293 5.170924 7.633139 7.383406 7.159495 7.402255 7.108258 7.143871 4.194682 5.875467 5.636615 4.173274 7.832551 6.443529 8.380899 7.094367 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4079322 0.1462243 0.1266319 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= 1.13D-06 NBF= 658 NBsUse= 657 1.00D-06 EigRej= 6.83D-07 NBFU= 657 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 678 677 677 677 678 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1400.40274704521 -1400.40274705 1 1.395090900314e+03 -7.600676751719e+03 2.643982334174e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245781245 LenY= 4245316803 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT1617.100S Mon Sep 6 02:08:35 2021 GINC-BELVIS12 PAULAPLA 06-Sep-2021 0 Wavefunction ipconazole_RSR CONF98 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1400.402747 RMSD=4.842e-09 Dipole=-1.5938098,1.7036286,-0.5297812 Quadrupole=-5.1515809,-1.6663422,6.8179231,-1.9430639,1.2880005,-2.3936182 PG=C01 [X(C18H24Cl1N3O1)] 0 5.4623547122 0.8289113869 0.8925196572 0 -1.7640575674 1.3556926164 1.2002440061 0 -0.1840631272 -1.801793701 0.207990096 0 -0.961877426 -2.9174172743 0.1561535665 0 0.9455138544 -3.2338983702 -1.0093197782 0 -1.5785874844 0.3133024688 0.2224351661 0 -2.9118590604 -0.3739962995 -0.1736849997 0 -1.0826225754 0.8921877576 -1.1396774533 0 -3.5618997875 0.6586083116 -1.1082399161 0 -2.3846605341 1.2227410409 -1.93211259 0 -3.7964102508 -0.9697388117 0.9448399363 0 -0.5839001734 -0.6135695545 0.9495658639 0 -0.1397166014 2.1109396275 -1.0723538952 0 -4.5721018687 0.0538857964 1.7876689206 0 -4.7729073583 -1.9932187468 0.3431356465 0 1.259733993 1.826221832 -0.580385932 0 0.9476580835 -2.0147125813 -0.4873875807 0 1.6572862149 2.1404598113 0.7231576455 0 2.1945751023 1.2184718176 -1.4273052695 0 2.9391833499 1.8411659682 1.1835911291 0 3.4812435275 0.9117673944 -0.9899995309 0 -0.2441699883 -3.7426647406 -0.5855913879 0 3.8351097767 1.2229641719 0.3189889697 0 -2.6071085616 -1.2172844443 -0.8036190472 0 -0.5581545661 0.0846159457 -1.6584231822 0 -4.0353257261 1.4570547822 -0.5272705833 0 -4.3426467293 0.2191762589 -1.7318123978 0 -2.3428726512 0.766658529 -2.9242562871 0 -2.4876804935 2.3005518578 -2.08344035 0 -3.1335651715 -1.5205058637 1.6211955302 0 -1.027872571 -0.9426698909 1.8888652328 0 0.323175726 -0.0607451868 1.1837043639 0 -0.6004987922 2.8849516766 -0.4537703193 0 -0.0714255603 2.5168832426 -2.0869920533 0 -2.4635547627 1.9501954101 0.904233006 0 -5.2915401715 0.6119065753 1.1798225211 0 -5.1402497902 -0.4632768105 2.5679946128 0 -3.9116994659 0.7701980626 2.2784128101 0 -4.2408420911 -2.7770480735 -0.2046598529 0 -5.4725981265 -1.5126612438 -0.3492483762 0 -5.3645700517 -2.4753752775 1.1279967144 0 1.7229810576 -1.2709109929 -0.5798666323 0 0.9523598471 2.6128043157 1.3982879074 0 1.9148839768 0.9730004677 -2.4468028763 0 3.2314181265 2.0834584784 2.1979732945 0 4.1930752237 0.438088967 -1.6547746218 0 -0.5852444184 -4.739262218 -0.8224638261 Gaussian 16 6-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C18H24ClN3O)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.66509999999977 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RSR/octanol/CONF98 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum ipconazole_RSR CONF98 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 2161.2679989632 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 -0.0614522811 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 7.252119 0.000000 6.266676 3.667516 0.000000 7.473150 4.471363 1.360992 0.000000 6.365946 5.769601 2.192877 2.257572 0.000000 7.091525 1.441210 2.533484 3.289723 4.524482 0.000000 8.527088 2.489368 3.102443 3.221834 4.874080 1.551420 0.000000 6.853507 2.480811 3.143430 4.025773 4.599447 1.560910 2.425380 0.000000 9.244956 3.007867 4.381303 4.598561 5.956356 2.413185 1.536951 2.490454 0.000000 8.349209 3.196010 4.309348 4.850369 5.639436 2.473643 2.433018 1.559654 1.543666 0.000000 9.431999 3.098922 3.779460 3.528463 5.606336 2.662105 1.545457 3.895719 2.630902 3.882893 0.000000 6.216205 2.309460 1.456599 2.465783 3.611435 1.541822 2.595858 2.623160 3.836858 3.862492 3.232197 0.000000 6.073510 2.893714 4.117126 5.241140 5.454264 2.641652 3.829789 1.542388 3.717780 2.562783 5.189514 3.421755 0.000000 10.104072 3.150378 5.019344 4.952192 7.005480 3.387976 2.605072 4.631260 3.126097 4.470783 1.536185 4.129608 5.661911 0.000000 10.631408 4.582905 4.594823 3.925946 6.005727 3.941864 2.520414 4.913503 3.256565 4.606829 1.537240 4.451850 6.349345 2.513491 0.000000 4.563562 3.540530 3.983539 5.289628 5.087979 3.315044 4.733767 2.582995 4.988998 3.933569 5.975643 3.419404 1.510483 6.539049 7.199568 0.000000 5.511155 4.643397 1.345243 2.208019 1.326210 3.507908 4.205500 3.605217 5.279035 4.865458 5.064527 2.524620 4.306457 6.318444 5.780580 3.854714 0.000000 4.028323 3.542466 4.381476 5.723953 5.691382 3.749681 5.291872 3.540542 5.726238 4.922398 6.282140 3.557928 2.540463 6.655242 7.653699 1.398578 4.385710 0.000000 4.026379 4.753274 4.177812 5.438393 4.643110 4.216365 5.493923 3.305936 5.792431 4.606978 6.804943 4.089721 2.524165 7.581572 7.873705 1.400200 3.590505 2.400673 0.000000 2.734186 4.728259 4.896695 6.238431 5.877062 4.865022 6.401862 4.740576 6.993927 6.199466 7.302493 4.300304 3.826446 7.744591 8.653624 2.435650 4.650392 1.394574 2.785493 0.000000 2.734144 5.701528 4.715195 5.976424 4.859716 5.237370 6.572010 4.566362 7.048683 5.949211 7.761953 4.755414 3.815252 8.561996 8.851395 2.437030 3.903327 2.787725 1.393133 2.425306 0.000000 7.459795 5.611819 2.097705 1.321485 1.361520 4.345624 4.316730 4.742560 5.536397 5.572259 4.759175 3.501908 5.874737 6.227131 4.942930 5.768384 2.101408 6.319772 5.591854 6.666552 5.975449 0.000000 1.769786 5.669647 5.031424 6.338798 5.475198 5.490439 6.950870 5.140157 7.554550 6.614605 7.964906 4.826814 4.303903 8.614231 9.189253 2.793807 4.412502 2.397512 2.396021 1.390106 1.391228 6.489704 0.000000 8.495884 3.368444 2.690010 2.553116 4.090253 2.110294 1.095821 2.624284 2.126827 2.697537 2.129043 2.744358 4.151785 3.491682 2.570565 4.925976 3.656810 5.638311 5.420153 6.638108 6.452568 3.465337 6.979774 0.000000 6.580867 3.352882 2.679922 3.530989 3.700661 2.152024 2.820407 1.093771 3.107194 2.169414 4.286600 2.699950 2.150478 5.290394 5.107619 2.738626 2.836543 3.847934 2.986062 4.836723 4.177045 3.987183 4.950431 2.573684 0.000000 9.623736 2.855388 5.098326 5.389727 6.859021 2.811724 2.177142 3.067992 1.095068 2.180179 2.848424 4.287292 3.987537 2.759702 3.634009 5.308179 6.073293 5.868257 6.299099 7.191548 7.550515 6.435320 7.919262 3.044382 3.905613 0.000000 10.168429 4.066663 5.014077 4.983195 6.356915 3.386439 2.196991 3.381024 1.091563 2.209292 2.979322 4.691634 4.655994 3.530824 3.063532 5.940964 5.875898 6.761465 6.620165 8.009711 7.889438 5.814423 8.490529 2.436607 3.787595 1.754340 0.000000 8.688684 4.206363 4.590030 4.996848 5.521315 3.269760 3.031581 2.188312 2.189890 1.092752 4.483052 4.472752 3.176560 5.261155 4.919130 4.426644 4.949944 5.585000 4.799316 6.777101 6.138626 5.496172 6.992447 2.915982 2.291884 3.014396 2.391810 0.000000 8.615400 3.492703 5.233216 5.879716 6.600810 3.176897 3.313654 2.201900 2.191105 1.093247 4.645219 4.616883 2.563432 4.937389 5.435715 4.065375 5.741989 5.008330 4.850250 6.351014 6.225142 6.617957 6.849127 3.745314 2.968852 2.351246 2.810101 1.755212 0.000000 8.940949 3.213296 3.282657 2.968828 5.147253 2.781607 2.141316 4.201176 3.518782 4.551072 1.095520 2.788263 5.422705 2.139114 2.131745 5.945471 4.620254 6.096015 6.721937 6.954898 7.515982 4.261045 7.601631 2.499765 4.468227 3.780866 3.966237 5.149509 5.361154 0.000000 6.801048 2.509709 2.067716 2.627979 4.188491 2.158180 2.850773 3.541436 4.238871 4.596711 2.925187 1.089817 4.345362 3.683059 4.185477 4.358567 3.270868 4.251428 5.104086 4.897416 5.662060 3.817996 5.550052 3.133508 3.722795 4.543255 5.044494 5.274198 5.331861 2.199882 0.000000 5.223738 2.522521 2.059262 3.296634 3.907117 2.163482 3.522227 2.877925 4.567744 4.322965 4.225437 1.087760 3.165483 4.933726 5.514624 2.747690 2.645849 2.614815 3.457731 3.234310 3.955270 4.124175 3.837880 3.724729 2.979188 4.922163 5.508947 4.966664 4.914354 3.777745 1.760788 0.000000 6.542017 2.535402 4.751518 5.845519 6.335544 2.833247 4.005194 2.161948 3.762291 2.851609 5.198904 3.769520 1.092731 5.367738 6.468431 2.144156 5.138544 2.652738 3.396669 4.037300 4.565262 6.638497 4.799373 4.580089 3.048748 3.720528 4.769006 3.691386 2.561016 5.489077 4.507913 3.494514 0.000000 6.507647 3.875473 4.891891 5.946110 5.938605 3.529980 4.481740 2.135313 4.073641 2.655155 5.934985 4.391247 1.094963 6.429264 6.953450 2.125761 4.912497 3.320705 2.693663 4.496340 4.049845 6.439409 4.766969 4.692626 2.517241 4.389587 4.863018 2.987268 2.425922 6.279161 5.356374 4.182981 1.755792 0.000000 8.004840 0.964548 4.445026 5.148622 6.492939 1.981775 2.600914 2.684013 2.631465 2.929210 3.210011 3.179316 3.054989 2.970256 4.604178 4.010280 5.412345 4.129203 5.260196 5.411054 6.325115 6.289189 6.367460 3.601430 3.698397 2.182396 3.670988 4.009071 3.008243 3.606760 3.376293 3.447877 2.487754 3.871801 0.000000 10.759921 3.605103 5.732079 5.678909 7.647444 3.846007 2.909789 4.813899 2.868635 4.302000 2.189117 4.869978 5.818993 1.094740 2.784906 6.891450 6.971823 7.129601 7.950280 8.322013 9.042111 6.896008 9.187500 3.806068 5.544241 2.281779 3.087435 5.055893 4.621908 3.065754 4.593290 5.654866 5.462713 6.445976 3.140775 0.000000 10.811669 4.071617 5.650224 5.412816 7.583538 4.334762 3.534191 5.661135 4.155059 5.539575 2.167265 4.837584 6.699557 1.095060 2.725006 7.490921 6.986053 7.509285 8.519997 8.514944 9.427630 6.683643 9.405239 4.284053 6.257667 3.806468 4.426088 6.285132 6.025838 2.457833 4.195555 5.650426 6.399300 7.499549 3.969590 1.762365 0.000000 9.476130 2.473382 4.979665 5.177252 7.101725 3.143121 2.884726 4.438682 3.406498 4.501685 2.195242 3.841210 5.220448 1.090901 3.481874 6.002636 6.246498 5.942225 7.156807 7.019986 8.084440 6.482224 8.003586 3.892424 5.216796 2.891179 4.070780 5.434059 4.836897 2.506941 3.376703 4.452305 4.785505 6.070863 2.319027 1.770852 1.764838 0.000000 10.409552 5.018741 4.192715 3.301742 5.268252 4.101253 2.746236 4.930710 3.616788 4.735802 2.187518 4.402965 6.439297 3.477541 1.094332 7.182451 5.251821 7.735027 7.672916 8.649156 8.593877 4.129275 9.027475 2.336814 4.885155 4.251346 3.364509 4.853488 5.690818 2.477642 4.250996 5.489637 6.735904 6.996636 5.170612 3.808644 3.721570 4.342458 0.000000 11.251584 4.937778 5.325666 4.751355 6.677613 4.338696 2.807982 5.067540 2.990192 4.418511 2.186100 5.137573 6.487911 2.798460 1.095399 7.518368 6.441337 8.082735 8.210167 9.184543 9.298371 5.689045 9.724382 2.916287 5.330759 3.304036 2.487476 4.649854 5.143710 3.058396 5.008955 6.168387 6.564090 6.959141 4.755726 2.623858 3.118007 3.814768 1.771102 0.000000 11.322370 5.257946 5.304505 4.530296 6.705269 4.788573 3.482235 5.900670 4.251144 5.649796 2.181654 5.133514 7.292114 2.731361 1.094782 8.081071 6.531914 8.412865 8.792881 9.358843 9.706032 5.546251 9.948182 3.594096 6.117133 4.468871 4.059981 6.005180 6.434229 2.476369 4.662087 6.179320 7.343805 7.954632 5.296380 3.088580 2.484442 3.737384 1.769108 1.766562 0.000000 4.534324 4.714582 2.130580 3.234374 2.154578 3.748837 4.738268 3.586613 5.650857 4.991952 5.734031 2.844813 3.892184 6.854807 6.600775 3.131586 1.078387 3.652347 2.671625 3.778089 2.832628 3.159000 3.389460 4.336198 2.864318 6.372022 6.351313 5.116544 5.722390 5.337885 3.710738 2.556196 4.762946 4.454066 5.486817 7.472952 7.593763 6.639692 6.162501 7.203332 7.389243 0.000000 4.876282 2.999746 4.711363 5.982521 6.323018 3.616080 5.130718 3.680074 5.520879 4.915236 5.965823 3.601518 2.747466 6.100767 7.423441 2.151358 4.996970 1.084358 3.386922 2.142192 3.872040 6.764573 3.377394 5.673428 4.244629 5.469967 6.600309 5.740314 4.904468 5.816247 4.099193 2.754957 2.432191 3.633802 3.514486 6.560305 6.924621 5.275310 7.654365 7.832843 8.115801 4.426081 0.000000 4.874052 5.194422 4.376413 5.494223 4.550169 4.445714 5.502628 3.271109 5.646747 4.337437 6.920720 4.505158 2.721286 7.801058 7.829991 2.154233 3.701522 3.387915 1.085292 3.870744 2.139978 5.510274 3.376293 5.286380 2.743481 6.270878 6.343197 4.289409 4.612700 6.946440 5.579214 4.096675 3.735624 2.541351 5.599560 8.075602 8.774167 7.504523 7.548711 8.071750 8.812544 2.925306 4.289538 0.000000 2.873182 5.145861 5.542628 6.838239 6.617127 5.492937 7.028777 5.583009 7.688330 7.024157 7.764195 4.836231 4.696844 8.073564 9.172183 3.416576 5.405713 2.157828 3.868577 1.083087 3.405649 7.332916 2.153016 7.347983 5.764376 7.786199 8.734141 7.684004 7.147428 7.337182 5.233981 3.752896 4.728395 5.427482 5.841596 8.708784 8.758288 7.263281 9.232109 9.756040 9.788709 4.609075 2.472612 4.953819 0.000000 2.872720 6.669375 5.257976 6.411897 4.944366 6.070550 7.302958 5.320199 7.777337 6.630174 8.518911 5.541486 4.680890 9.424774 9.502197 3.418437 4.232229 3.870769 2.157485 3.405465 1.083052 6.189588 2.154045 7.050335 4.764362 8.367565 8.538876 6.666195 6.948742 8.261219 6.459270 4.825134 5.514336 4.763839 7.290110 9.900661 10.283735 9.014856 9.141712 9.946611 10.372110 3.190215 4.955080 2.470545 4.298336 0.000000 8.397570 6.529121 3.138710 2.102062 2.155054 5.254232 4.988947 5.662264 6.170831 6.325717 5.257780 4.490148 6.869222 6.758853 5.141585 6.824084 3.144080 7.399221 6.602108 7.729675 6.964088 1.079651 7.509367 4.061110 4.895852 7.098207 6.287376 6.149955 7.400561 4.777636 4.686293 5.170924 7.633139 7.383406 7.159495 7.402255 7.108258 7.143871 4.194682 5.875467 5.636615 4.173274 7.832551 6.443529 8.380899 7.094367 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4079322 0.1462243 0.1266319 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= 1.13D-06 NBF= 658 NBsUse= 657 1.00D-06 EigRej= 6.83D-07 NBFU= 657 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 678 677 677 677 678 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1400.40274704521 -1400.40274705 1 1.395090900314e+03 -7.600676751719e+03 2.643982334174e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245781245 LenY= 4245316803 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 5.0213 246.92 0.0097 0.000 87 91 0.14803 88 91 -0.28700 89 90 0.59959 89 91 0.14137 -1400.21821693 2 Singlet-A 5.5053 225.21 0.2115 0.000 87 90 -0.12775 88 90 0.20172 89 90 -0.17294 89 91 0.63282 3 Singlet-A 5.7392 216.03 0.0041 0.000 88 91 0.13609 89 90 0.12776 89 92 0.65564 4 Singlet-A 5.8078 213.48 0.0009 0.000 89 93 0.49125 89 94 -0.45900 5 Singlet-A 5.9181 209.50 0.0060 0.000 86 90 0.10698 87 90 0.56951 88 90 0.35664 89 92 -0.13228 6 Singlet-A 6.0155 206.11 0.0055 0.000 87 91 0.55498 88 90 -0.14750 88 91 0.38077 7 Singlet-A 6.0672 204.35 0.0026 0.000 86 90 0.63973 87 90 -0.18535 87 91 -0.15399 88 91 0.10165 8 Singlet-A 6.1105 202.90 0.0032 0.000 89 93 0.35006 89 94 0.41425 89 95 0.39707 89 96 -0.12788 9 Singlet-A 6.1763 200.74 0.0312 0.000 86 91 0.62040 87 91 -0.20639 88 90 -0.19326 10 Singlet-A 6.2590 198.09 0.0652 0.000 84 90 -0.12609 84 92 -0.22442 85 90 0.29351 85 92 0.42166 86 91 0.12727 87 92 0.11712 88 90 0.13021 88 92 0.23849 89 95 0.12076 PT70965.200S Mon Sep 6 02:58:09 2021 GINC-BELVIS12 PAULAPLA 06-Sep-2021 0 Electronic spectrum ipconazole_RSR CONF98 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1400.402747 RMSD=5.017e-09 PG=C01 [X(C18H24Cl1N3O1)] 0 5.4623547122 0.8289113869 0.8925196572 0 -1.7640575674 1.3556926164 1.2002440061 0 -0.1840631272 -1.801793701 0.207990096 0 -0.961877426 -2.9174172743 0.1561535665 0 0.9455138544 -3.2338983702 -1.0093197782 0 -1.5785874844 0.3133024688 0.2224351661 0 -2.9118590604 -0.3739962995 -0.1736849997 0 -1.0826225754 0.8921877576 -1.1396774533 0 -3.5618997875 0.6586083116 -1.1082399161 0 -2.3846605341 1.2227410409 -1.93211259 0 -3.7964102508 -0.9697388117 0.9448399363 0 -0.5839001734 -0.6135695545 0.9495658639 0 -0.1397166014 2.1109396275 -1.0723538952 0 -4.5721018687 0.0538857964 1.7876689206 0 -4.7729073583 -1.9932187468 0.3431356465 0 1.259733993 1.826221832 -0.580385932 0 0.9476580835 -2.0147125813 -0.4873875807 0 1.6572862149 2.1404598113 0.7231576455 0 2.1945751023 1.2184718176 -1.4273052695 0 2.9391833499 1.8411659682 1.1835911291 0 3.4812435275 0.9117673944 -0.9899995309 0 -0.2441699883 -3.7426647406 -0.5855913879 0 3.8351097767 1.2229641719 0.3189889697 0 -2.6071085616 -1.2172844443 -0.8036190472 0 -0.5581545661 0.0846159457 -1.6584231822 0 -4.0353257261 1.4570547822 -0.5272705833 0 -4.3426467293 0.2191762589 -1.7318123978 0 -2.3428726512 0.766658529 -2.9242562871 0 -2.4876804935 2.3005518578 -2.08344035 0 -3.1335651715 -1.5205058637 1.6211955302 0 -1.027872571 -0.9426698909 1.8888652328 0 0.323175726 -0.0607451868 1.1837043639 0 -0.6004987922 2.8849516766 -0.4537703193 0 -0.0714255603 2.5168832426 -2.0869920533 0 -2.4635547627 1.9501954101 0.904233006 0 -5.2915401715 0.6119065753 1.1798225211 0 -5.1402497902 -0.4632768105 2.5679946128 0 -3.9116994659 0.7701980626 2.2784128101 0 -4.2408420911 -2.7770480735 -0.2046598529 0 -5.4725981265 -1.5126612438 -0.3492483762 0 -5.3645700517 -2.4753752775 1.1279967144 0 1.7229810576 -1.2709109929 -0.5798666323 0 0.9523598471 2.6128043157 1.3982879074 0 1.9148839768 0.9730004677 -2.4468028763 0 3.2314181265 2.0834584784 2.1979732945 0 4.1930752237 0.438088967 -1.6547746218 0 -0.5852444184 -4.739262218 -0.8224638261 Gaussian 16 6-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C18H24ClN3O)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.66509999999977 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RSR/octanol/CONF98 #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point ipconazole_RSR CONF98 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 2161.2679989632 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 -0.0614522811 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 7.252119 0.000000 6.266676 3.667516 0.000000 7.473150 4.471363 1.360992 0.000000 6.365946 5.769601 2.192877 2.257572 0.000000 7.091525 1.441210 2.533484 3.289723 4.524482 0.000000 8.527088 2.489368 3.102443 3.221834 4.874080 1.551420 0.000000 6.853507 2.480811 3.143430 4.025773 4.599447 1.560910 2.425380 0.000000 9.244956 3.007867 4.381303 4.598561 5.956356 2.413185 1.536951 2.490454 0.000000 8.349209 3.196010 4.309348 4.850369 5.639436 2.473643 2.433018 1.559654 1.543666 0.000000 9.431999 3.098922 3.779460 3.528463 5.606336 2.662105 1.545457 3.895719 2.630902 3.882893 0.000000 6.216205 2.309460 1.456599 2.465783 3.611435 1.541822 2.595858 2.623160 3.836858 3.862492 3.232197 0.000000 6.073510 2.893714 4.117126 5.241140 5.454264 2.641652 3.829789 1.542388 3.717780 2.562783 5.189514 3.421755 0.000000 10.104072 3.150378 5.019344 4.952192 7.005480 3.387976 2.605072 4.631260 3.126097 4.470783 1.536185 4.129608 5.661911 0.000000 10.631408 4.582905 4.594823 3.925946 6.005727 3.941864 2.520414 4.913503 3.256565 4.606829 1.537240 4.451850 6.349345 2.513491 0.000000 4.563562 3.540530 3.983539 5.289628 5.087979 3.315044 4.733767 2.582995 4.988998 3.933569 5.975643 3.419404 1.510483 6.539049 7.199568 0.000000 5.511155 4.643397 1.345243 2.208019 1.326210 3.507908 4.205500 3.605217 5.279035 4.865458 5.064527 2.524620 4.306457 6.318444 5.780580 3.854714 0.000000 4.028323 3.542466 4.381476 5.723953 5.691382 3.749681 5.291872 3.540542 5.726238 4.922398 6.282140 3.557928 2.540463 6.655242 7.653699 1.398578 4.385710 0.000000 4.026379 4.753274 4.177812 5.438393 4.643110 4.216365 5.493923 3.305936 5.792431 4.606978 6.804943 4.089721 2.524165 7.581572 7.873705 1.400200 3.590505 2.400673 0.000000 2.734186 4.728259 4.896695 6.238431 5.877062 4.865022 6.401862 4.740576 6.993927 6.199466 7.302493 4.300304 3.826446 7.744591 8.653624 2.435650 4.650392 1.394574 2.785493 0.000000 2.734144 5.701528 4.715195 5.976424 4.859716 5.237370 6.572010 4.566362 7.048683 5.949211 7.761953 4.755414 3.815252 8.561996 8.851395 2.437030 3.903327 2.787725 1.393133 2.425306 0.000000 7.459795 5.611819 2.097705 1.321485 1.361520 4.345624 4.316730 4.742560 5.536397 5.572259 4.759175 3.501908 5.874737 6.227131 4.942930 5.768384 2.101408 6.319772 5.591854 6.666552 5.975449 0.000000 1.769786 5.669647 5.031424 6.338798 5.475198 5.490439 6.950870 5.140157 7.554550 6.614605 7.964906 4.826814 4.303903 8.614231 9.189253 2.793807 4.412502 2.397512 2.396021 1.390106 1.391228 6.489704 0.000000 8.495884 3.368444 2.690010 2.553116 4.090253 2.110294 1.095821 2.624284 2.126827 2.697537 2.129043 2.744358 4.151785 3.491682 2.570565 4.925976 3.656810 5.638311 5.420153 6.638108 6.452568 3.465337 6.979774 0.000000 6.580867 3.352882 2.679922 3.530989 3.700661 2.152024 2.820407 1.093771 3.107194 2.169414 4.286600 2.699950 2.150478 5.290394 5.107619 2.738626 2.836543 3.847934 2.986062 4.836723 4.177045 3.987183 4.950431 2.573684 0.000000 9.623736 2.855388 5.098326 5.389727 6.859021 2.811724 2.177142 3.067992 1.095068 2.180179 2.848424 4.287292 3.987537 2.759702 3.634009 5.308179 6.073293 5.868257 6.299099 7.191548 7.550515 6.435320 7.919262 3.044382 3.905613 0.000000 10.168429 4.066663 5.014077 4.983195 6.356915 3.386439 2.196991 3.381024 1.091563 2.209292 2.979322 4.691634 4.655994 3.530824 3.063532 5.940964 5.875898 6.761465 6.620165 8.009711 7.889438 5.814423 8.490529 2.436607 3.787595 1.754340 0.000000 8.688684 4.206363 4.590030 4.996848 5.521315 3.269760 3.031581 2.188312 2.189890 1.092752 4.483052 4.472752 3.176560 5.261155 4.919130 4.426644 4.949944 5.585000 4.799316 6.777101 6.138626 5.496172 6.992447 2.915982 2.291884 3.014396 2.391810 0.000000 8.615400 3.492703 5.233216 5.879716 6.600810 3.176897 3.313654 2.201900 2.191105 1.093247 4.645219 4.616883 2.563432 4.937389 5.435715 4.065375 5.741989 5.008330 4.850250 6.351014 6.225142 6.617957 6.849127 3.745314 2.968852 2.351246 2.810101 1.755212 0.000000 8.940949 3.213296 3.282657 2.968828 5.147253 2.781607 2.141316 4.201176 3.518782 4.551072 1.095520 2.788263 5.422705 2.139114 2.131745 5.945471 4.620254 6.096015 6.721937 6.954898 7.515982 4.261045 7.601631 2.499765 4.468227 3.780866 3.966237 5.149509 5.361154 0.000000 6.801048 2.509709 2.067716 2.627979 4.188491 2.158180 2.850773 3.541436 4.238871 4.596711 2.925187 1.089817 4.345362 3.683059 4.185477 4.358567 3.270868 4.251428 5.104086 4.897416 5.662060 3.817996 5.550052 3.133508 3.722795 4.543255 5.044494 5.274198 5.331861 2.199882 0.000000 5.223738 2.522521 2.059262 3.296634 3.907117 2.163482 3.522227 2.877925 4.567744 4.322965 4.225437 1.087760 3.165483 4.933726 5.514624 2.747690 2.645849 2.614815 3.457731 3.234310 3.955270 4.124175 3.837880 3.724729 2.979188 4.922163 5.508947 4.966664 4.914354 3.777745 1.760788 0.000000 6.542017 2.535402 4.751518 5.845519 6.335544 2.833247 4.005194 2.161948 3.762291 2.851609 5.198904 3.769520 1.092731 5.367738 6.468431 2.144156 5.138544 2.652738 3.396669 4.037300 4.565262 6.638497 4.799373 4.580089 3.048748 3.720528 4.769006 3.691386 2.561016 5.489077 4.507913 3.494514 0.000000 6.507647 3.875473 4.891891 5.946110 5.938605 3.529980 4.481740 2.135313 4.073641 2.655155 5.934985 4.391247 1.094963 6.429264 6.953450 2.125761 4.912497 3.320705 2.693663 4.496340 4.049845 6.439409 4.766969 4.692626 2.517241 4.389587 4.863018 2.987268 2.425922 6.279161 5.356374 4.182981 1.755792 0.000000 8.004840 0.964548 4.445026 5.148622 6.492939 1.981775 2.600914 2.684013 2.631465 2.929210 3.210011 3.179316 3.054989 2.970256 4.604178 4.010280 5.412345 4.129203 5.260196 5.411054 6.325115 6.289189 6.367460 3.601430 3.698397 2.182396 3.670988 4.009071 3.008243 3.606760 3.376293 3.447877 2.487754 3.871801 0.000000 10.759921 3.605103 5.732079 5.678909 7.647444 3.846007 2.909789 4.813899 2.868635 4.302000 2.189117 4.869978 5.818993 1.094740 2.784906 6.891450 6.971823 7.129601 7.950280 8.322013 9.042111 6.896008 9.187500 3.806068 5.544241 2.281779 3.087435 5.055893 4.621908 3.065754 4.593290 5.654866 5.462713 6.445976 3.140775 0.000000 10.811669 4.071617 5.650224 5.412816 7.583538 4.334762 3.534191 5.661135 4.155059 5.539575 2.167265 4.837584 6.699557 1.095060 2.725006 7.490921 6.986053 7.509285 8.519997 8.514944 9.427630 6.683643 9.405239 4.284053 6.257667 3.806468 4.426088 6.285132 6.025838 2.457833 4.195555 5.650426 6.399300 7.499549 3.969590 1.762365 0.000000 9.476130 2.473382 4.979665 5.177252 7.101725 3.143121 2.884726 4.438682 3.406498 4.501685 2.195242 3.841210 5.220448 1.090901 3.481874 6.002636 6.246498 5.942225 7.156807 7.019986 8.084440 6.482224 8.003586 3.892424 5.216796 2.891179 4.070780 5.434059 4.836897 2.506941 3.376703 4.452305 4.785505 6.070863 2.319027 1.770852 1.764838 0.000000 10.409552 5.018741 4.192715 3.301742 5.268252 4.101253 2.746236 4.930710 3.616788 4.735802 2.187518 4.402965 6.439297 3.477541 1.094332 7.182451 5.251821 7.735027 7.672916 8.649156 8.593877 4.129275 9.027475 2.336814 4.885155 4.251346 3.364509 4.853488 5.690818 2.477642 4.250996 5.489637 6.735904 6.996636 5.170612 3.808644 3.721570 4.342458 0.000000 11.251584 4.937778 5.325666 4.751355 6.677613 4.338696 2.807982 5.067540 2.990192 4.418511 2.186100 5.137573 6.487911 2.798460 1.095399 7.518368 6.441337 8.082735 8.210167 9.184543 9.298371 5.689045 9.724382 2.916287 5.330759 3.304036 2.487476 4.649854 5.143710 3.058396 5.008955 6.168387 6.564090 6.959141 4.755726 2.623858 3.118007 3.814768 1.771102 0.000000 11.322370 5.257946 5.304505 4.530296 6.705269 4.788573 3.482235 5.900670 4.251144 5.649796 2.181654 5.133514 7.292114 2.731361 1.094782 8.081071 6.531914 8.412865 8.792881 9.358843 9.706032 5.546251 9.948182 3.594096 6.117133 4.468871 4.059981 6.005180 6.434229 2.476369 4.662087 6.179320 7.343805 7.954632 5.296380 3.088580 2.484442 3.737384 1.769108 1.766562 0.000000 4.534324 4.714582 2.130580 3.234374 2.154578 3.748837 4.738268 3.586613 5.650857 4.991952 5.734031 2.844813 3.892184 6.854807 6.600775 3.131586 1.078387 3.652347 2.671625 3.778089 2.832628 3.159000 3.389460 4.336198 2.864318 6.372022 6.351313 5.116544 5.722390 5.337885 3.710738 2.556196 4.762946 4.454066 5.486817 7.472952 7.593763 6.639692 6.162501 7.203332 7.389243 0.000000 4.876282 2.999746 4.711363 5.982521 6.323018 3.616080 5.130718 3.680074 5.520879 4.915236 5.965823 3.601518 2.747466 6.100767 7.423441 2.151358 4.996970 1.084358 3.386922 2.142192 3.872040 6.764573 3.377394 5.673428 4.244629 5.469967 6.600309 5.740314 4.904468 5.816247 4.099193 2.754957 2.432191 3.633802 3.514486 6.560305 6.924621 5.275310 7.654365 7.832843 8.115801 4.426081 0.000000 4.874052 5.194422 4.376413 5.494223 4.550169 4.445714 5.502628 3.271109 5.646747 4.337437 6.920720 4.505158 2.721286 7.801058 7.829991 2.154233 3.701522 3.387915 1.085292 3.870744 2.139978 5.510274 3.376293 5.286380 2.743481 6.270878 6.343197 4.289409 4.612700 6.946440 5.579214 4.096675 3.735624 2.541351 5.599560 8.075602 8.774167 7.504523 7.548711 8.071750 8.812544 2.925306 4.289538 0.000000 2.873182 5.145861 5.542628 6.838239 6.617127 5.492937 7.028777 5.583009 7.688330 7.024157 7.764195 4.836231 4.696844 8.073564 9.172183 3.416576 5.405713 2.157828 3.868577 1.083087 3.405649 7.332916 2.153016 7.347983 5.764376 7.786199 8.734141 7.684004 7.147428 7.337182 5.233981 3.752896 4.728395 5.427482 5.841596 8.708784 8.758288 7.263281 9.232109 9.756040 9.788709 4.609075 2.472612 4.953819 0.000000 2.872720 6.669375 5.257976 6.411897 4.944366 6.070550 7.302958 5.320199 7.777337 6.630174 8.518911 5.541486 4.680890 9.424774 9.502197 3.418437 4.232229 3.870769 2.157485 3.405465 1.083052 6.189588 2.154045 7.050335 4.764362 8.367565 8.538876 6.666195 6.948742 8.261219 6.459270 4.825134 5.514336 4.763839 7.290110 9.900661 10.283735 9.014856 9.141712 9.946611 10.372110 3.190215 4.955080 2.470545 4.298336 0.000000 8.397570 6.529121 3.138710 2.102062 2.155054 5.254232 4.988947 5.662264 6.170831 6.325717 5.257780 4.490148 6.869222 6.758853 5.141585 6.824084 3.144080 7.399221 6.602108 7.729675 6.964088 1.079651 7.509367 4.061110 4.895852 7.098207 6.287376 6.149955 7.400561 4.777636 4.686293 5.170924 7.633139 7.383406 7.159495 7.402255 7.108258 7.143871 4.194682 5.875467 5.636615 4.173274 7.832551 6.443529 8.380899 7.094367 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4079322 0.1462243 0.1266319 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= 1.18D-06 NBF= 1121 NBsUse= 1117 1.00D-06 EigRej= 9.95D-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= 1247 1246 1246 1246 1247 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1400.40900300941 -1400.46703379044 -0.058030781031 -1400.46698909031 0.000044700134 -1400.46731268432 -0.000323594014 -1400.46734080038 -0.000028116062 -1400.46734452520 -0.000003724815 -1400.46734484981 -0.000000324612 -1400.46734487233 -0.000000022515 -1400.46734487681 -0.000000004480 -1400.46734487686 -0.000000000051 -1400.46734487726 -0.000000000406 -1400.46734487712 0.000000000146 -1400.46734488 12 1.394818761254e+03 -7.600772012937e+03 2.644285136621e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4243520709 LenY= 4241934369 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT53415.800S Mon Sep 6 03:35:45 2021 GINC-BELVIS12 PAULAPLA 06-Sep-2021 0 Single Point ipconazole_RSRCONF98 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1400.4673449 RMSD=3.055e-09 Dipole=-1.562097,1.6986722,-0.5071808 Quadrupole=-5.2860813,-1.5247644,6.8108457,-1.8794244,1.1658464,-2.3714724 PG=C01 [X(C18H24Cl1N3O1)] 0 5.4623547122 0.8289113869 0.8925196572 0 -1.7640575674 1.3556926164 1.2002440061 0 -0.1840631272 -1.801793701 0.207990096 0 -0.961877426 -2.9174172743 0.1561535665 0 0.9455138544 -3.2338983702 -1.0093197782 0 -1.5785874844 0.3133024688 0.2224351661 0 -2.9118590604 -0.3739962995 -0.1736849997 0 -1.0826225754 0.8921877576 -1.1396774533 0 -3.5618997875 0.6586083116 -1.1082399161 0 -2.3846605341 1.2227410409 -1.93211259 0 -3.7964102508 -0.9697388117 0.9448399363 0 -0.5839001734 -0.6135695545 0.9495658639 0 -0.1397166014 2.1109396275 -1.0723538952 0 -4.5721018687 0.0538857964 1.7876689206 0 -4.7729073583 -1.9932187468 0.3431356465 0 1.259733993 1.826221832 -0.580385932 0 0.9476580835 -2.0147125813 -0.4873875807 0 1.6572862149 2.1404598113 0.7231576455 0 2.1945751023 1.2184718176 -1.4273052695 0 2.9391833499 1.8411659682 1.1835911291 0 3.4812435275 0.9117673944 -0.9899995309 0 -0.2441699883 -3.7426647406 -0.5855913879 0 3.8351097767 1.2229641719 0.3189889697 0 -2.6071085616 -1.2172844443 -0.8036190472 0 -0.5581545661 0.0846159457 -1.6584231822 0 -4.0353257261 1.4570547822 -0.5272705833 0 -4.3426467293 0.2191762589 -1.7318123978 0 -2.3428726512 0.766658529 -2.9242562871 0 -2.4876804935 2.3005518578 -2.08344035 0 -3.1335651715 -1.5205058637 1.6211955302 0 -1.027872571 -0.9426698909 1.8888652328 0 0.323175726 -0.0607451868 1.1837043639 0 -0.6004987922 2.8849516766 -0.4537703193 0 -0.0714255603 2.5168832426 -2.0869920533 0 -2.4635547627 1.9501954101 0.904233006 0 -5.2915401715 0.6119065753 1.1798225211 0 -5.1402497902 -0.4632768105 2.5679946128 0 -3.9116994659 0.7701980626 2.2784128101 0 -4.2408420911 -2.7770480735 -0.2046598529 0 -5.4725981265 -1.5126612438 -0.3492483762 0 -5.3645700517 -2.4753752775 1.1279967144 0 1.7229810576 -1.2709109929 -0.5798666323 0 0.9523598471 2.6128043157 1.3982879074 0 1.9148839768 0.9730004677 -2.4468028763 0 3.2314181265 2.0834584784 2.1979732945 0 4.1930752237 0.438088967 -1.6547746218 0 -0.5852444184 -4.739262218 -0.8224638261