Gaussian 16 GINC-CIBELES2-325 PAULAPLA Optimization ipconazole_RSR CONF10 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-2616933/Gau-3835.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2616933/" chk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RSR/octanol/CONF10/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 CONF10 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 2 3 3 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 17 18 18 19 19 20 20 21 21 22 23 6 35 4 12 17 22 17 22 7 8 12 9 11 24 10 13 25 10 26 27 28 29 14 15 30 31 32 16 33 34 36 37 38 39 40 41 18 19 42 20 43 21 44 23 45 23 46 47 1.7349 1.4072 0.9683 1.3364 1.4491 1.3321 1.3113 1.3142 1.3436 1.5729 1.5505 1.5377 1.5418 1.5413 1.0949 1.5249 1.5304 1.0976 1.5198 1.0913 1.0931 1.0918 1.0942 1.5263 1.5273 1.095 1.0905 1.0891 1.5027 1.0904 1.0941 1.0923 1.088 1.0923 1.0929 1.092 1.0922 1.3924 1.3935 1.0787 1.3876 1.082 1.3863 1.084 1.3851 1.0819 1.3859 1.0818 1.0789 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 109.0751 120.9543 109.4985 129.5169 103.0164 102.7481 113.664 107.7166 110.023 104.8182 110.3671 110.0716 105.4765 115.7061 107.8854 113.9742 108.0163 105.4628 104.1512 116.6391 107.5433 113.0016 107.0329 107.9746 105.1926 113.1913 109.9221 113.156 109.1782 106.1909 103.0002 112.18 110.268 113.1489 111.0791 107.1994 115.0632 109.5897 108.083 109.6111 107.5919 106.5343 112.4147 108.2673 106.9282 110.9271 110.383 107.723 114.441 109.9954 107.0523 110.1507 108.6631 106.1546 110.0502 112.6286 111.888 107.3468 106.6049 108.0394 111.8011 111.1547 111.6279 107.1641 107.5029 107.3465 121.7551 120.2294 118.0 110.2394 122.9132 126.8472 121.3601 119.7395 118.8983 121.5543 119.7665 118.6789 119.2018 120.155 120.6431 119.0226 120.2833 120.6939 114.4972 121.8741 123.6287 119.6153 119.5246 120.8594 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 79.4767 -164.8571 -44.8652 178.1877 0.0099 -58.5033 64.3865 -179.7928 119.2698 -117.8403 -2.0197 -0.1409 -179.9772 -178.1151 2.0486 0.1251 -179.829 0.2016 -179.9702 -0.2067 179.7465 113.7532 -13.2036 -130.9964 -3.6085 -130.5653 111.6418 -122.0908 110.9524 -6.8405 -93.9379 31.3241 152.7006 27.4188 152.6808 -85.9427 146.1009 -88.6371 32.7394 66.3761 -55.0062 -174.3316 -59.85 178.7678 59.4423 -175.07 63.5477 -55.7778 -21.6618 -145.6925 95.7571 106.3407 -17.6901 -136.2405 -136.822 99.1472 -19.4032 76.2573 -159.7067 -43.9868 -46.303 77.733 -166.5471 -164.6112 -40.5753 75.1447 -41.1804 -163.1742 77.4225 -168.7245 69.2817 -50.1216 72.5456 -49.4482 -168.8515 65.7662 -58.8481 -173.765 -173.5646 61.8211 -53.0958 -55.3827 -179.997 65.086 39.03 160.3678 -79.0049 163.0831 -75.5791 45.0482 -78.8926 42.4452 163.0725 -176.2814 -56.5459 65.3941 59.694 179.4294 -58.6306 -55.7677 63.9677 -174.0922 -61.757 178.534 58.7102 65.4094 -54.2995 -174.1233 -178.4574 61.8337 -57.9901 -103.0473 75.4957 21.4847 -159.9724 137.3821 -44.0749 178.3064 -1.166 -0.2678 -179.7402 -178.2732 1.9252 0.3236 -179.478 -0.0782 -179.9495 179.3985 -0.4728 -0.0315 -179.8384 179.7722 -0.0347 -179.8972 0.383 -0.0266 -179.7464 179.951 -0.3289 -0.2429 179.4772 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2163.8666944255 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= 1.11D-06 NBF= 658 NBsUse= 657 1.00D-06 EigRej= 6.79D-07 NBFU= 657 Berny optimization. local minimum Step number 14 out of a maximum of 282 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00123 0.00372 0.00398 0.00402 0.00484 0.00651 0.00750 0.00809 0.00988 0.01350 0.01609 0.01703 0.02130 0.02219 0.02229 0.02233 0.02250 0.02264 0.02268 0.02277 0.02280 0.02446 0.02637 0.02653 0.02787 0.03564 0.03768 0.03867 0.04089 0.04213 0.04403 0.04689 0.04788 0.05055 0.05162 0.05266 0.05417 0.05446 0.05464 0.05507 0.05541 0.05572 0.05608 0.05762 0.06072 0.06301 0.06863 0.06998 0.07166 0.07231 0.08266 0.09540 0.09556 0.10161 0.12654 0.12912 0.13008 0.14861 0.15607 0.15959 0.15971 0.15993 0.15999 0.16000 0.16000 0.16000 0.16004 0.16008 0.16033 0.16061 0.16240 0.17210 0.17429 0.17538 0.18950 0.20270 0.20624 0.22011 0.23216 0.23663 0.24159 0.24394 0.24544 0.24923 0.25001 0.26202 0.26851 0.27995 0.28254 0.28718 0.29088 0.29315 0.29584 0.29767 0.30278 0.31190 0.31986 0.33593 0.33963 0.34277 0.34337 0.34349 0.34378 0.34453 0.34531 0.34554 0.34577 0.34599 0.34610 0.34655 0.34774 0.34865 0.34932 0.35404 0.35522 0.35722 0.35754 0.35772 0.36118 0.36154 0.36439 0.39511 0.41392 0.43092 0.43170 0.47015 0.47579 0.48010 0.49254 0.49828 0.53070 0.53941 0.55879 0.60752 0.62521 -2.19078302e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 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1.91026 1.97863 1.93141 1.88095 2.00372 1.91702 1.87534 1.91625 1.87774 1.86818 1.95571 1.87836 1.86872 1.93048 1.92593 1.90254 2.00201 1.90483 1.86764 1.91609 1.90113 1.86695 1.91796 1.95376 1.94511 1.88664 1.86849 1.88890 1.93936 1.93503 1.94632 1.87686 1.88231 1.88117 2.11739 2.10309 2.06219 1.92511 2.14318 2.21489 2.11874 2.08685 2.07744 2.11982 2.08874 2.07461 2.07385 2.10533 2.10399 2.07272 2.10702 2.10344 1.99593 2.12752 2.15972 2.08276 2.08148 2.11894 1.38687 -2.89271 -0.78391 3.07781 0.00365 -1.15888 0.96715 3.01034 1.89994 -2.25721 -0.21402 -0.00694 3.13889 -3.07322 0.07262 0.00076 3.13941 0.00690 -3.13915 -0.00477 3.13982 1.85611 -0.38387 -2.42570 -0.17485 -2.41483 1.82653 -2.27474 1.76847 -0.27336 -1.54068 0.63776 2.76235 0.56581 2.74426 -1.41435 2.66040 -1.44434 0.68024 1.16755 -0.92835 -3.03500 -1.02817 -3.12407 1.05247 -3.05396 1.13332 -0.97333 -0.28304 -2.43938 1.76913 1.96875 -0.18758 -2.26226 -2.26581 1.86103 -0.21364 1.33287 -2.78113 -0.75482 -0.82619 1.34299 -2.91389 -2.89930 -0.73012 1.29619 -0.75051 -2.88820 1.30722 -2.97096 1.17454 -0.91322 1.21988 -0.91781 -3.00558 1.13646 -1.02156 -3.03597 -3.05790 1.06727 -0.94714 -0.97366 -3.13168 1.13710 0.64105 2.76574 -1.40183 2.79535 -1.36315 0.75247 -1.41561 0.70908 2.82470 -3.03860 -0.94203 1.17624 1.07499 -3.11162 -0.99335 -0.95224 1.14432 -3.02059 -1.08027 3.11669 1.02041 1.13883 -0.94740 -3.04368 -3.11109 1.08586 -1.01042 -1.91553 1.19108 0.23646 -2.94011 2.27539 -0.90118 3.09588 -0.02639 -0.01153 -3.13379 -3.09477 0.04090 0.01292 -3.13459 0.00001 -3.13448 3.12238 -0.01211 -0.00274 3.14008 -3.13846 0.00436 -3.13365 0.01069 0.00085 -3.13800 3.13499 -0.00935 -0.00783 3.13102 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000001 0.001035 0.000208 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.004683e-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 1.7707 1.4345 0.9696 1.3615 1.462 1.3423 1.3241 1.3284 1.3583 1.5799 1.5556 1.5425 1.5552 1.5503 1.0936 1.534 1.539 1.0972 1.5302 1.0912 1.0946 1.0935 1.0958 1.5368 1.5362 1.0956 1.0885 1.0895 1.5107 1.0912 1.0958 1.0951 1.0897 1.0944 1.0957 1.0948 1.0947 1.3983 1.4004 1.0787 1.3947 1.0841 1.3928 1.0853 1.3897 1.0831 1.3915 1.0831 1.0794 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 6 4 4 12 3 17 2 2 2 7 7 8 6 6 6 9 9 11 6 6 6 10 10 13 7 7 7 10 10 26 8 8 8 9 9 28 7 7 7 14 14 15 3 3 3 6 6 31 8 8 8 16 16 33 11 11 11 36 36 37 11 11 11 39 39 40 13 13 18 3 3 5 16 16 20 16 16 21 18 18 23 19 19 23 4 4 5 1 1 20 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 35 12 17 17 22 22 7 8 12 8 12 12 9 11 24 11 24 24 10 13 25 13 25 25 10 26 27 26 27 27 9 28 29 28 29 29 14 15 30 15 30 30 6 31 32 31 32 32 16 33 34 33 34 34 36 37 38 37 38 38 39 40 41 40 41 41 18 19 19 5 42 42 20 43 43 21 44 44 23 45 45 23 46 46 5 47 47 20 21 21 108.895 120.806 109.3314 129.725 102.9737 103.036 113.4887 107.1346 109.0942 104.4869 111.0374 111.4918 105.6489 115.9314 106.4591 114.7894 107.9994 105.5144 103.2457 116.8541 106.9247 113.0985 107.6948 108.5046 105.2795 112.7532 109.734 112.9367 109.3545 106.7687 103.2914 112.2559 109.449 113.3679 110.6613 107.7706 114.8057 109.8376 107.4487 109.7937 107.5862 107.0382 112.0531 107.6213 107.071 110.6072 110.3488 109.0079 114.707 109.1392 107.0084 109.7834 108.9266 106.968 109.8914 111.9427 111.4463 108.0959 107.0567 108.2264 111.1168 110.8687 111.5157 107.5361 107.8486 107.7831 121.318 120.498 118.1548 110.2999 122.7955 126.9041 121.395 119.5676 119.0283 121.4568 119.6758 118.8665 118.823 120.6261 120.5496 118.7584 120.7234 120.5181 114.3574 121.8987 123.7437 119.3339 119.2602 121.4057 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 79.4483 -165.7543 -44.9285 176.3405 0.2074 -66.405 55.4055 172.4719 108.849 -129.3405 -12.2741 -0.3964 179.8459 -176.0773 4.165 0.0449 179.875 0.3947 -179.8601 -0.2739 179.8996 106.3372 -22.0069 -138.994 -10.0265 -138.3706 104.6422 -130.3444 101.3115 -15.6756 -88.2683 36.5472 158.2774 32.4244 157.2399 -81.0299 152.438 -82.7466 38.9836 66.8979 -53.1865 -173.8892 -58.9074 -178.9918 60.3055 -174.9789 64.9367 -55.7659 -16.2091 -139.7589 101.3711 112.811 -10.7387 -129.6088 -129.8118 106.6384 -12.2316 76.3674 -159.3463 -43.2481 -47.3401 76.9461 -166.9556 -166.1199 -41.8337 74.2645 -43.0024 -165.4841 74.8965 -170.2245 67.2938 -52.3256 69.8913 -52.5904 -172.2099 65.1111 -58.534 -173.9509 -175.2089 61.146 -54.2709 -55.7896 -179.4347 65.1485 36.7255 158.4619 -80.3221 160.1584 -78.1053 43.1107 -81.1112 40.6251 161.8411 -174.0916 -53.9672 67.4013 61.5989 -178.2767 -56.9081 -54.5525 65.5719 -173.0596 -61.8933 178.5748 58.4666 65.2531 -54.2788 -174.387 -178.2502 62.2179 -57.8903 -109.7531 68.2423 13.5477 -168.4569 130.3688 -51.6358 177.3811 -1.5112 -0.6598 -179.5521 -177.318 2.3426 0.7397 -179.5997 0.0006 -179.5919 178.8987 -0.6938 -0.157 179.9132 -179.8203 0.2499 -179.5452 0.6123 0.0476 -179.7949 179.6221 -0.5353 -0.448 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0603342307 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 6.883660 0.000000 6.652223 2.956114 0.000000 6.891400 2.838463 1.336393 0.000000 8.112034 4.799091 2.170901 2.232947 0.000000 6.894181 1.407223 2.482664 3.007577 4.483315 0.000000 8.382183 2.496249 2.990303 3.566144 4.463317 1.572936 0.000000 6.775755 2.390015 3.831374 4.472390 5.907394 1.550475 2.474987 0.000000 8.986617 3.451154 4.367279 5.053846 5.905679 2.479049 1.541836 2.382792 0.000000 8.265968 3.128106 4.809899 5.390800 6.678261 2.425967 2.432114 1.524888 1.519786 0.000000 9.372107 2.824867 3.567072 3.640790 4.525141 2.636814 1.541276 3.720457 2.585337 3.447173 0.000000 6.027558 2.413814 1.449103 2.424461 3.586508 1.537670 2.553841 2.530777 3.593046 3.718161 3.626024 0.000000 6.025195 2.763491 4.697981 5.104233 6.851467 2.621796 3.852747 1.530377 3.787348 2.547767 4.865964 3.391888 0.000000 9.962248 3.102564 4.814459 4.685525 5.901827 3.350619 2.588075 4.056896 3.020834 3.439865 1.526285 4.665699 4.906864 0.000000 10.608348 4.317977 4.364981 4.546564 4.738950 3.922783 2.507338 4.930779 3.221085 4.468128 1.527316 4.653093 6.226461 2.495404 0.000000 4.522971 3.286999 4.585563 4.977324 6.720554 3.216066 4.696446 2.550155 4.928747 3.899959 5.749152 3.328768 1.502723 6.009637 7.115003 0.000000 7.435276 4.206595 1.332081 2.179169 1.314204 3.580077 3.646186 4.864618 4.973385 5.701573 4.128335 2.516126 5.884997 5.555313 4.486230 5.770099 0.000000 3.989853 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4.290343 8.378521 9.163076 2.788042 6.482555 2.391513 2.388916 1.385143 1.385902 6.876181 0.000000 8.476518 3.260356 2.648013 3.485268 3.832193 2.175048 1.094922 3.130655 2.149509 3.264254 2.115242 2.481113 4.573224 3.462332 2.525415 5.203766 2.930519 5.726955 5.746120 6.648659 6.664624 4.040924 7.060442 0.000000 6.567530 3.274056 3.928593 4.832002 5.964544 2.152819 2.897793 1.097598 2.674045 2.123803 4.352633 2.538089 2.140910 4.915612 5.364854 2.746475 4.780712 3.879316 2.956983 4.864011 4.158625 5.918798 4.964634 3.212413 0.000000 10.041520 4.147024 5.183986 5.747857 6.502863 3.396312 2.212130 3.364560 1.091329 2.192072 2.654553 4.577496 4.649579 2.775273 2.947508 5.895991 5.698739 6.698920 6.560756 7.925928 7.807640 6.472467 8.405854 2.785646 3.730140 0.000000 9.038965 4.226174 4.578346 5.491536 6.046209 3.019020 2.172745 2.760341 1.093141 2.143882 3.403640 3.755206 4.218902 4.055371 3.755429 5.213154 4.989894 6.185883 5.551978 7.258982 6.721143 6.246149 7.480473 2.279819 2.596653 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3.467621 4.025732 4.605781 4.841521 4.989174 3.758327 2.319623 2.695177 3.521688 3.371663 4.722534 0.000000 10.750740 3.816178 5.155691 4.869205 5.667535 4.282608 3.532220 5.232873 4.110967 4.691216 2.169388 5.378149 6.099688 1.095072 2.763501 7.081287 5.614277 7.231013 8.132247 8.358092 9.154816 5.187450 9.236202 4.279310 6.038406 3.711624 5.071182 5.626658 4.171575 2.433770 6.076114 6.039589 5.634195 6.796864 3.717756 0.000000 9.410013 2.417679 4.610044 4.426434 5.781648 3.077839 2.838992 3.777835 3.271605 3.329201 2.191098 4.409807 4.432863 1.089704 3.479121 5.486241 5.428787 5.683008 6.616348 6.908894 7.700853 5.176375 7.807988 3.854618 4.729316 3.181115 4.351310 4.295755 2.655024 2.532810 4.940260 5.147181 3.890313 5.118050 2.676749 1.768598 0.000000 10.695313 3.815667 5.447988 5.550793 6.374232 3.897550 2.934476 4.390403 2.831318 3.429418 2.188516 5.249602 5.377900 1.094437 2.749012 6.600510 5.960807 7.067416 7.548544 8.318248 8.732883 6.095003 9.056265 3.799918 5.132064 2.176190 3.791246 4.196546 2.961443 3.063396 6.008071 5.707608 5.048391 5.851234 4.127158 1.760696 1.769543 0.000000 11.104795 4.918319 5.074340 5.557253 5.425185 4.346266 2.793597 5.077063 2.960714 4.374396 2.184778 5.176305 6.484545 2.812040 1.095655 7.474843 4.992286 8.088232 8.070243 9.147915 9.129685 5.711513 9.606570 2.860759 5.352420 2.445791 3.293813 5.066057 4.556097 3.058354 6.204151 5.252020 6.542691 6.992761 5.014978 3.193603 3.802476 2.601914 0.000000 11.311700 4.979766 4.917283 5.012101 4.745369 4.786499 3.488569 5.894286 4.225314 5.443458 2.181033 5.447466 7.162229 2.719621 1.094820 8.001845 4.752838 8.332101 8.738555 9.305029 9.672239 4.875428 9.914677 3.589182 6.322685 3.842943 4.758863 6.318911 5.411760 2.488964 6.409221 5.764145 7.049134 7.858201 4.757392 2.515926 3.745708 3.012134 1.766904 0.000000 10.345616 4.769674 3.934488 4.457674 3.816061 4.122232 2.771438 5.222327 3.665434 5.032488 2.189039 4.438661 6.636628 3.478765 1.094691 7.308155 3.513375 7.774863 7.800622 8.630956 8.652288 4.339677 9.020924 2.347193 5.371199 3.646981 3.871109 5.863233 5.346070 2.470259 5.493939 4.487132 6.786405 7.326094 4.594113 3.743734 4.341485 3.787037 1.770324 1.768912 0.000000 7.705664 4.794119 2.129299 3.233269 2.156216 3.874550 3.687936 4.987709 4.919957 5.754085 4.182796 2.870142 6.129079 5.682083 4.318489 6.056178 1.078717 6.389885 6.102882 6.741173 6.465214 3.160353 6.761295 2.798330 4.713631 5.627416 4.814860 6.540197 6.371974 3.817465 3.652754 2.545783 6.610335 6.938134 4.483979 6.179507 5.994732 6.288959 4.979430 5.026926 3.505595 0.000000 4.876281 3.049358 4.723537 4.523541 6.670362 3.769325 5.294206 3.764334 5.873544 4.900788 5.920417 3.917506 2.740771 5.989723 7.413608 2.150963 6.056724 1.084139 3.386911 2.141945 3.871464 5.812486 3.376479 5.892766 4.406581 6.653280 6.495395 5.510999 4.723075 5.634595 3.142091 4.726279 2.382944 3.572744 3.365373 6.647454 5.097688 6.627269 7.912359 8.009820 7.678051 6.672725 0.000000 4.874380 4.920705 5.386112 6.229340 7.477508 4.165800 5.284529 3.138687 5.203398 4.334769 6.714021 3.978833 2.728458 7.302103 7.776740 2.154966 6.280822 3.388359 1.085284 3.871242 2.139412 7.384473 3.376201 5.392696 2.553145 6.233912 5.065881 4.290211 5.022912 6.880188 3.571799 3.702308 3.766091 2.648571 5.564457 8.309940 6.825099 7.522549 7.889678 8.760079 7.736605 6.188157 4.289881 0.000000 2.873333 5.053117 5.519418 5.298119 7.191143 5.504526 7.061433 5.623758 7.830038 7.002982 7.747314 4.960434 4.693001 8.102005 9.134020 3.416579 6.679719 2.158087 3.869096 1.083096 3.405881 6.391264 2.152751 7.372695 5.907942 8.730506 8.264902 7.558136 7.030584 7.257918 3.898654 5.584512 4.698968 5.399311 5.064947 8.690393 7.313483 8.840777 9.752230 9.734755 9.164986 7.267269 2.472603 4.954325 0.000000 2.872918 6.357407 6.088924 6.807933 7.937932 5.777742 7.047338 5.220584 7.334013 6.614542 8.363702 5.001556 4.684281 9.111364 9.424006 3.418266 6.874769 3.870530 2.157398 3.405391 1.083129 7.842688 2.154133 6.970813 4.683163 8.409084 7.187576 6.715456 7.232572 8.256965 4.246510 4.739148 5.530832 4.836524 6.727227 10.016013 8.604686 9.526264 9.726408 10.354338 9.205752 6.814492 4.954580 2.470149 4.298244 0.000000 8.320485 4.711259 3.141964 2.104435 2.153758 5.047908 5.265592 6.569323 6.810319 7.303983 4.691813 4.487070 7.191086 5.526625 5.258403 7.049856 3.146397 6.586485 7.730296 6.850280 7.965438 1.079385 7.536428 5.175210 6.962007 7.248778 7.349281 8.366133 7.303722 3.609235 4.750257 5.204131 7.061719 8.264048 3.776200 5.412362 5.576603 6.568915 6.335526 5.249030 5.007774 4.174992 6.292855 8.308949 6.791881 8.688633 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3810495 0.1497135 0.1205432 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= 677 677 677 677 677 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 2147.0256535138 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 -0.0597205527 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 2152.2669189743 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 -0.0600886874 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 2154.3691389057 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 -0.0605799202 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 2151.9083605546 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 -0.0602351737 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 2153.3485150962 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 -0.0603029665 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 2153.9196978153 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 -0.0604956882 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 2153.8350203593 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 -0.0605422638 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 2154.1574184687 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 -0.0605673527 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 2154.7174058896 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 -0.0606626910 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 2154.8446096488 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 -0.0606562107 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 2154.9710019685 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 -0.0606644709 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 2154.9910524814 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 -0.0606708634 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 2154.9857275685 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 -0.0606685998 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= 1.22D-06 NBF= 658 NBsUse= 657 1.00D-06 EigRej= 8.35D-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= 677 677 677 677 677 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1399.75058334666 -1400.01201289145 -0.261429544788 -1400.36932121989 -0.357308328437 -1400.38857062321 -0.019249403323 -1400.40033924097 -0.011768617754 -1400.40085979311 -0.000520552143 -1400.40091694801 -0.000057154905 -1400.40092022914 -0.000003281121 -1400.40092052974 -0.000000300603 -1400.40092058207 -0.000000052327 -1400.40092058457 -0.000000002504 -1400.40092058492 -0.000000000351 -1400.40092058488 0.000000000042 -1400.40092058490 -0.000000000026 -1400.40092058500 -0.000000000100 -1400.40092058502 -0.000000000017 -1400.40092059 16 1.395723716545e+03 -7.606814914301e+03 2.646890520536e+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. 6.36150013e-01 -1.29660030e+00 -1.25143477e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 17 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.014923912 -0.003808852 -0.000152676 0.000723607 0.002670181 0.013839580 0.001075674 0.007477061 -0.009057622 0.002075834 0.008512441 0.016560419 -0.001672016 -0.015400652 -0.001533331 0.000253256 -0.001218913 -0.011750716 -0.001493048 -0.004046132 -0.002530607 0.001110325 0.003167523 -0.003049534 -0.005012321 0.000680814 -0.003769305 -0.002423824 0.004462433 -0.000205391 0.000535857 -0.003027664 0.001838168 0.005163272 0.004614433 -0.004859912 -0.000390472 0.004017810 0.001525441 -0.001811152 0.003293183 0.003714207 -0.003026494 -0.003521852 -0.001498653 -0.001493680 0.001438134 0.000506249 -0.000730453 0.000292774 -0.016853806 -0.001936802 0.000359391 0.004111974 -0.001715294 0.001585295 -0.004143812 0.001338492 -0.001820670 0.004792466 0.001771581 0.000714627 -0.004861539 -0.000849583 -0.009811827 0.014252674 -0.007503596 0.001698173 0.000142863 0.000980884 0.000412368 0.001083483 0.000460762 -0.000761293 0.000571738 -0.000313495 -0.000448074 0.000575886 0.000772991 -0.000295120 -0.001406052 0.000156920 0.001145818 -0.000945866 0.000109288 -0.000512954 0.001331342 0.001329057 0.000487282 -0.000072956 -0.000681518 0.000238687 0.001493813 -0.001194297 0.000180333 -0.000362692 -0.000592495 -0.001544481 0.000930267 -0.000171110 0.000793504 -0.001033244 0.000116979 -0.001921730 0.000910808 -0.000902870 -0.001405754 0.001360640 0.001992140 0.000862031 -0.000162211 -0.000684282 0.000686249 -0.001292858 -0.000791652 0.001518832 -0.001085252 -0.001018873 -0.000530145 0.001838192 0.001232851 -0.001263925 -0.000996161 -0.000080264 0.000438574 -0.000145239 -0.000974117 -0.000070133 0.000648545 -0.000861906 0.000335203 -0.000754217 0.001022902 -0.000409966 0.000589019 0.001134907 -0.000086688 -0.000662644 0.000044125 -0.000176330 0.000568520 0.016853806 0.004108981 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1400.40453434372 -1400.40453507135 -0.000000727633 -1400.40453507187 -0.000000000522 -1400.40453507928 -0.000000007408 -1400.40453507935 -0.000000000072 -1400.40453507961 -0.000000000259 -1400.40453507951 0.000000000097 -1400.40453507948 0.000000000036 -1400.40453508 8 1.395094910779e+03 -7.588536942866e+03 2.638118428748e+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) PT168696S Sun Sep 5 10:11:10 2021 6.23398734e-01 -1.41563800e+00 -1.26098899e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1400.4045351 5.516E-9 2.988E-6 -8.1292483,-6.3410489,14.4702972,-3.6239047,1.8399757,-2.2033702 C01 [X(C18H24Cl1N3O1)] -1.0655053 0.8435601 -1.4614565 0.000005548 0.000000474 -0.000002634 -0.000006074 -0.000000892 -0.000005306 -0.000000121 -0.000003120 -0.000008105 0.000001890 0.000005343 0.000006931 0.000000771 -0.000009640 -0.000005636 0.000004361 0.000003607 0.000012358 -0.000001652 -0.000000303 -0.000004094 -0.000002396 -0.000000045 -0.000002422 0.000001138 -0.000002781 0.000003327 -0.000000123 0.000001944 0.000003828 0.000000274 -0.000002576 0.000002283 0.000001368 -0.000000849 0.000002131 0.000001724 0.000000333 0.000003991 0.000001575 -0.000003747 -0.000001938 0.000001648 0.000000777 0.000000890 -0.000002058 0.000001371 -0.000001524 0.000000082 0.000001297 -0.000000770 -0.000000894 0.000000271 0.000001437 -0.000002878 0.000002482 0.000001365 0.000002490 -0.000000675 -0.000000620 0.000001295 0.000001892 -0.000000128 0.000003025 0.000002938 -0.000012579 -0.000008566 0.000004016 -0.000000235 -0.000000479 0.000000687 -0.000000326 -0.000001940 0.000002179 0.000001510 -0.000001729 0.000000169 0.000002830 -0.000002161 0.000001386 0.000000983 -0.000002001 0.000001598 0.000003168 -0.000000592 -0.000000822 0.000003574 0.000000133 -0.000001276 -0.000000437 0.000001126 0.000001173 -0.000002745 -0.000000657 0.000000553 -0.000001271 -0.000000794 -0.000001256 0.000001964 -0.000001290 0.000001218 0.000002904 0.000006199 -0.000002203 0.000001140 0.000000815 -0.000003876 0.000000791 0.000000738 -0.000002079 0.000001709 0.000000126 -0.000000871 0.000001776 -0.000000477 -0.000000235 0.000000109 0.000000820 -0.000002282 -0.000000277 0.000000358 -0.000000338 -0.000001815 -0.000000334 0.000000866 -0.000002713 0.000000532 -0.000001468 0.000000478 -0.000001469 0.000002751 0.000000953 0.000000386 -0.000000205 -0.000000932 -0.000001958 0.000003723 -0.000000834 0.000002217 -0.000001510 -0.000005085 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-CIBELES2-325 PAULAPLA Optimization ipconazole_RSR CONF10 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 CONF10 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/CONF10/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 1.7707 1.4345 0.9696 1.3615 1.462 1.3423 1.3241 1.3284 1.3583 1.5799 1.5556 1.5425 1.5552 1.5503 1.0936 1.534 1.539 1.0972 1.5302 1.0912 1.0946 1.0935 1.0958 1.5368 1.5362 1.0956 1.0885 1.0895 1.5107 1.0912 1.0958 1.0951 1.0897 1.0944 1.0957 1.0948 1.0947 1.3983 1.4004 1.0787 1.3947 1.0841 1.3928 1.0853 1.3897 1.0831 1.3915 1.0831 1.0794 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 6 4 4 12 3 17 2 2 2 7 7 8 6 6 6 9 9 11 6 6 6 10 10 13 7 7 7 10 10 26 8 8 8 9 9 28 7 7 7 14 14 15 3 3 3 6 6 31 8 8 8 16 16 33 11 11 11 36 36 37 11 11 11 39 39 40 13 13 18 3 3 5 16 16 20 16 16 21 18 18 23 19 19 23 4 4 5 1 1 20 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 35 12 17 17 22 22 7 8 12 8 12 12 9 11 24 11 24 24 10 13 25 13 25 25 10 26 27 26 27 27 9 28 29 28 29 29 14 15 30 15 30 30 6 31 32 31 32 32 16 33 34 33 34 34 36 37 38 37 38 38 39 40 41 40 41 41 18 19 19 5 42 42 20 43 43 21 44 44 23 45 45 23 46 46 5 47 47 20 21 21 108.895 120.806 109.3314 129.725 102.9737 103.036 113.4887 107.1346 109.0942 104.4869 111.0374 111.4918 105.6489 115.9314 106.4591 114.7894 107.9994 105.5144 103.2457 116.8541 106.9247 113.0985 107.6948 108.5046 105.2795 112.7532 109.734 112.9367 109.3545 106.7687 103.2914 112.2559 109.449 113.3679 110.6613 107.7706 114.8057 109.8376 107.4487 109.7937 107.5862 107.0382 112.0531 107.6213 107.071 110.6072 110.3488 109.0079 114.707 109.1392 107.0084 109.7834 108.9266 106.968 109.8914 111.9427 111.4463 108.0959 107.0567 108.2264 111.1168 110.8687 111.5157 107.5361 107.8486 107.7831 121.318 120.498 118.1548 110.2999 122.7955 126.9041 121.395 119.5676 119.0283 121.4568 119.6758 118.8665 118.823 120.6261 120.5496 118.7584 120.7234 120.5181 114.3574 121.8987 123.7437 119.3339 119.2602 121.4057 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 79.4483 -165.7543 -44.9285 176.3405 0.2074 -66.405 55.4055 172.4719 108.849 -129.3405 -12.2741 -0.3964 179.8459 -176.0773 4.165 0.0449 179.875 0.3947 -179.8601 -0.2739 179.8996 106.3372 -22.0069 -138.994 -10.0265 -138.3706 104.6422 -130.3444 101.3115 -15.6756 -88.2683 36.5472 158.2774 32.4244 157.2399 -81.0299 152.438 -82.7466 38.9836 66.8979 -53.1865 -173.8892 -58.9074 -178.9918 60.3055 -174.9789 64.9367 -55.7659 -16.2091 -139.7589 101.3711 112.811 -10.7387 -129.6088 -129.8118 106.6384 -12.2316 76.3674 -159.3463 -43.2481 -47.3401 76.9461 -166.9556 -166.1199 -41.8337 74.2645 -43.0024 -165.4841 74.8965 -170.2245 67.2938 -52.3256 69.8913 -52.5904 -172.2099 65.1111 -58.534 -173.9509 -175.2089 61.146 -54.2709 -55.7896 -179.4347 65.1485 36.7255 158.4619 -80.3221 160.1584 -78.1053 43.1107 -81.1112 40.6251 161.8411 -174.0916 -53.9672 67.4013 61.5989 -178.2767 -56.9081 -54.5525 65.5719 -173.0596 -61.8933 178.5748 58.4666 65.2531 -54.2788 -174.387 -178.2502 62.2179 -57.8903 -109.7531 68.2423 13.5477 -168.4569 130.3688 -51.6358 177.3811 -1.5112 -0.6598 -179.5521 -177.318 2.3426 0.7397 -179.5997 0.0006 -179.5919 178.8987 -0.6938 -0.157 179.9132 -179.8203 0.2499 -179.5452 0.6123 0.0476 -179.7949 179.6221 -0.5353 -0.448 179.3946 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00091 0.00182 0.00311 0.00344 0.00396 0.00454 0.00499 0.00641 0.00905 0.01013 0.01221 0.01457 0.01716 0.01738 0.01897 0.01976 0.02049 0.02235 0.02404 0.02515 0.02605 0.02847 0.02896 0.03666 0.03758 0.03843 0.03902 0.04002 0.04153 0.04242 0.04265 0.04325 0.04399 0.04441 0.04481 0.04560 0.04570 0.04663 0.04738 0.04880 0.04923 0.05207 0.05463 0.05648 0.05830 0.05939 0.06177 0.06849 0.07318 0.07354 0.08032 0.08112 0.08275 0.09315 0.10894 0.11198 0.11456 0.11591 0.11681 0.11746 0.11860 0.12106 0.12381 0.12635 0.12673 0.13499 0.13823 0.14169 0.14493 0.15015 0.15051 0.16919 0.17396 0.17774 0.18031 0.18391 0.18729 0.18814 0.19163 0.19387 0.20303 0.21309 0.21747 0.22557 0.23626 0.23972 0.24742 0.25295 0.25720 0.25889 0.26722 0.27220 0.27791 0.28542 0.29161 0.29412 0.30404 0.31325 0.32325 0.32468 0.32588 0.32624 0.32714 0.32746 0.32784 0.32923 0.33100 0.33463 0.33502 0.33705 0.33844 0.34013 0.34083 0.34427 0.34606 0.34941 0.35366 0.35730 0.35915 0.35985 0.36056 0.36923 0.36949 0.37211 0.39658 0.40684 0.40795 0.41756 0.45500 0.46097 0.46202 0.49256 0.50220 0.50502 0.56363 Angle between quadratic step and forces= 77.20 degrees. 1 2 0.00025420 0.00000003 0.00000002 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 3.34612 2.71079 1.83226 2.57283 2.76277 2.53656 2.50213 2.51034 2.56673 2.98559 2.93972 2.91497 2.93886 2.92971 2.06655 2.89893 2.90838 2.07333 2.89166 2.06203 2.06844 2.06635 2.07077 2.90420 2.90305 2.07035 2.05696 2.05885 2.85476 2.06206 2.07071 2.06939 2.05924 2.06819 2.07049 2.06891 2.06867 2.64238 2.64637 2.03848 2.63558 2.04873 2.63194 2.05089 2.62608 2.04675 2.62962 2.04682 2.03974 1.90058 2.10846 1.90819 2.26413 1.79723 1.79832 1.98075 1.86985 1.90405 1.82364 1.93797 1.94590 1.84392 2.02338 1.85806 2.00345 1.88494 1.84157 1.80198 2.03949 1.86619 1.97394 1.87963 1.89376 1.83747 1.96791 1.91522 1.97112 1.90860 1.86347 1.80277 1.95924 1.91025 1.97864 1.93140 1.88095 2.00374 1.91703 1.87533 1.91626 1.87773 1.86817 1.95570 1.87835 1.86874 1.93046 1.92595 1.90255 2.00201 1.90484 1.86765 1.91608 1.90113 1.86694 1.91797 1.95377 1.94510 1.88663 1.86849 1.88891 1.93935 1.93502 1.94632 1.87686 1.88231 1.88117 2.11740 2.10309 2.06219 1.92510 2.14319 2.21489 2.11874 2.08685 2.07744 2.11982 2.08874 2.07461 2.07385 2.10532 2.10399 2.07272 2.10702 2.10344 1.99591 2.12753 2.15973 2.08277 2.08148 2.11893 1.38663 -2.89296 -0.78415 3.07772 0.00362 -1.15899 0.96701 3.01020 1.89977 -2.25742 -0.21422 -0.00692 3.13890 -3.07313 0.07269 0.00078 3.13941 0.00689 -3.13915 -0.00478 3.13984 1.85593 -0.38409 -2.42590 -0.17500 -2.41502 1.82635 -2.27494 1.76822 -0.27359 -1.54057 0.63787 2.76246 0.56591 2.74435 -1.41424 2.66054 -1.44420 0.68039 1.16759 -0.92828 -3.03494 -1.02813 -3.12400 1.05253 -3.05396 1.13336 -0.97330 -0.28290 -2.43925 1.76926 1.96892 -0.18743 -2.26210 -2.26564 1.86119 -0.21348 1.33286 -2.78112 -0.75482 -0.82624 1.34296 -2.91393 -2.89934 -0.73014 1.29616 -0.75053 -2.88824 1.30719 -2.97098 1.17450 -0.91325 1.21983 -0.91788 -3.00563 1.13640 -1.02161 -3.03602 -3.05797 1.06720 -0.94721 -0.97371 -3.13173 1.13706 0.64098 2.76568 -1.40189 2.79529 -1.36319 0.75242 -1.41566 0.70904 2.82466 -3.03847 -0.94191 1.17638 1.07510 -3.11151 -0.99323 -0.95212 1.14445 -3.02046 -1.08024 3.11672 1.02044 1.13888 -0.94734 -3.04363 -3.11105 1.08591 -1.01038 -1.91555 1.19105 0.23645 -2.94013 2.27537 -0.90121 3.09589 -0.02638 -0.01152 -3.13378 -3.09478 0.04089 0.01291 -3.13461 0.00001 -3.13447 3.12237 -0.01211 -0.00274 3.14008 -3.13846 0.00436 -3.13366 0.01069 0.00083 -3.13801 3.13500 -0.00934 -0.00782 3.13103 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 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0.00001 0.00002 0.00003 0.00002 0.00004 0.00004 0.00004 0.00003 0.00003 0.00003 0.00013 0.00012 0.00013 0.00012 0.00012 0.00012 0.00012 0.00011 0.00012 -0.00013 -0.00014 -0.00014 -0.00012 -0.00012 -0.00012 -0.00014 -0.00014 -0.00014 -0.00002 -0.00002 -0.00003 -0.00005 -0.00005 -0.00005 -0.00004 -0.00004 -0.00004 0.00006 0.00007 0.00005 0.00006 0.00006 0.00006 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00003 0.00002 0.00001 -0.00002 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00003 0.00000 0.00003 -0.00002 -0.00002 -0.00002 0.00004 0.00003 0.00000 -0.00003 -0.00002 -0.00001 -0.00003 0.00004 -0.00002 0.00002 0.00001 0.00002 -0.00002 0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00047 0.00049 0.00051 0.00004 0.00001 0.00009 0.00012 0.00011 0.00013 0.00016 0.00015 -0.00001 -0.00001 -0.00005 -0.00005 -0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00024 0.00030 0.00028 0.00020 0.00026 0.00024 0.00024 0.00030 0.00028 -0.00012 -0.00011 -0.00012 -0.00012 -0.00011 -0.00012 -0.00017 -0.00016 -0.00017 -0.00008 -0.00012 -0.00011 -0.00006 -0.00009 -0.00008 -0.00003 -0.00006 -0.00005 -0.00020 -0.00020 -0.00020 -0.00027 -0.00027 -0.00027 -0.00025 -0.00025 -0.00025 0.00004 0.00002 0.00004 0.00010 0.00008 0.00011 0.00007 0.00005 0.00008 0.00000 0.00001 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00002 0.00001 0.00002 0.00003 0.00002 0.00004 0.00004 0.00004 0.00003 0.00003 0.00003 0.00013 0.00012 0.00013 0.00012 0.00012 0.00012 0.00012 0.00011 0.00012 -0.00013 -0.00014 -0.00014 -0.00012 -0.00012 -0.00012 -0.00014 -0.00014 -0.00014 -0.00002 -0.00002 -0.00003 -0.00005 -0.00005 -0.00005 -0.00004 -0.00004 -0.00004 0.00006 0.00007 0.00005 0.00006 0.00006 0.00006 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 3.34615 2.71075 1.83227 2.57284 2.76277 2.53656 2.50213 2.51035 2.56673 2.98563 2.93974 2.91498 2.93884 2.92972 2.06654 2.89893 2.90838 2.07333 2.89167 2.06204 2.06845 2.06636 2.07077 2.90419 2.90305 2.07034 2.05697 2.05885 2.85475 2.06206 2.07071 2.06939 2.05924 2.06819 2.07049 2.06891 2.06867 2.64238 2.64637 2.03848 2.63559 2.04873 2.63194 2.05089 2.62608 2.04675 2.62961 2.04682 2.03974 1.90058 2.10843 1.90819 2.26416 1.79721 1.79830 1.98073 1.86989 1.90409 1.82365 1.93794 1.94587 1.84391 2.02335 1.85810 2.00343 1.88497 1.84159 1.80199 2.03947 1.86620 1.97395 1.87962 1.89376 1.83747 1.96791 1.91523 1.97112 1.90859 1.86346 1.80275 1.95924 1.91025 1.97865 1.93140 1.88095 2.00372 1.91703 1.87534 1.91625 1.87774 1.86819 1.95570 1.87836 1.86873 1.93048 1.92593 1.90254 2.00201 1.90483 1.86765 1.91609 1.90113 1.86695 1.91797 1.95377 1.94511 1.88663 1.86849 1.88890 1.93935 1.93503 1.94632 1.87686 1.88231 1.88117 2.11740 2.10309 2.06219 1.92511 2.14319 2.21488 2.11874 2.08685 2.07744 2.11982 2.08874 2.07461 2.07385 2.10532 2.10399 2.07272 2.10702 2.10345 1.99593 2.12752 2.15972 2.08277 2.08148 2.11894 1.38711 -2.89247 -0.78365 3.07777 0.00363 -1.15890 0.96713 3.01031 1.89990 -2.25725 -0.21407 -0.00693 3.13889 -3.07318 0.07264 0.00078 3.13942 0.00690 -3.13914 -0.00478 3.13983 1.85617 -0.38379 -2.42563 -0.17480 -2.41476 1.82659 -2.27470 1.76852 -0.27331 -1.54069 0.63776 2.76235 0.56579 2.74425 -1.41436 2.66038 -1.44436 0.68023 1.16750 -0.92840 -3.03504 -1.02819 -3.12409 1.05245 -3.05399 1.13330 -0.97335 -0.28310 -2.43945 1.76906 1.96866 -0.18769 -2.26237 -2.26589 1.86094 -0.21373 1.33290 -2.78110 -0.75478 -0.82614 1.34304 -2.91382 -2.89927 -0.73008 1.29624 -0.75053 -2.88824 1.30718 -2.97097 1.17451 -0.91325 1.21985 -0.91786 -3.00562 1.13643 -1.02158 -3.03599 -3.05793 1.06724 -0.94717 -0.97368 -3.13169 1.13708 0.64111 2.76580 -1.40176 2.79541 -1.36307 0.75255 -1.41554 0.70916 2.82478 -3.03861 -0.94204 1.17624 1.07499 -3.11163 -0.99335 -0.95226 1.14430 -3.02060 -1.08027 3.11669 1.02041 1.13883 -0.94739 -3.04368 -3.11109 1.08587 -1.01042 -1.91549 1.19112 0.23650 -2.94007 2.27542 -0.90115 3.09590 -0.02636 -0.01151 -3.13377 -3.09480 0.04088 0.01290 -3.13461 0.00001 -3.13448 3.12237 -0.01211 -0.00274 3.14008 -3.13846 0.00436 -3.13366 0.01068 0.00083 -3.13801 3.13500 -0.00934 -0.00782 3.13103 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000001 0.001276 0.000254 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.075770e-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 1.7707 1.4345 0.9696 1.3615 1.462 1.3423 1.3241 1.3284 1.3583 1.5799 1.5556 1.5425 1.5552 1.5503 1.0936 1.534 1.539 1.0972 1.5302 1.0912 1.0946 1.0935 1.0958 1.5368 1.5362 1.0956 1.0885 1.0895 1.5107 1.0912 1.0958 1.0951 1.0897 1.0944 1.0957 1.0948 1.0947 1.3983 1.4004 1.0787 1.3947 1.0841 1.3928 1.0853 1.3897 1.0831 1.3915 1.0831 1.0794 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 6 4 4 12 3 17 2 2 2 7 7 8 6 6 6 9 9 11 6 6 6 10 10 13 7 7 7 10 10 26 8 8 8 9 9 28 7 7 7 14 14 15 3 3 3 6 6 31 8 8 8 16 16 33 11 11 11 36 36 37 11 11 11 39 39 40 13 13 18 3 3 5 16 16 20 16 16 21 18 18 23 19 19 23 4 4 5 1 1 20 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 35 12 17 17 22 22 7 8 12 8 12 12 9 11 24 11 24 24 10 13 25 13 25 25 10 26 27 26 27 27 9 28 29 28 29 29 14 15 30 15 30 30 6 31 32 31 32 32 16 33 34 33 34 34 36 37 38 37 38 38 39 40 41 40 41 41 18 19 19 5 42 42 20 43 43 21 44 44 23 45 45 23 46 46 5 47 47 20 21 21 108.895 120.806 109.3314 129.725 102.9737 103.036 113.4887 107.1346 109.0942 104.4869 111.0374 111.4918 105.6489 115.9314 106.4591 114.7894 107.9994 105.5144 103.2457 116.8541 106.9247 113.0985 107.6948 108.5046 105.2795 112.7532 109.734 112.9367 109.3545 106.7687 103.2914 112.2559 109.449 113.3679 110.6613 107.7706 114.8057 109.8376 107.4487 109.7937 107.5862 107.0382 112.0531 107.6213 107.071 110.6072 110.3488 109.0079 114.707 109.1392 107.0084 109.7834 108.9266 106.968 109.8914 111.9427 111.4463 108.0959 107.0567 108.2264 111.1168 110.8687 111.5157 107.5361 107.8486 107.7831 121.318 120.498 118.1548 110.2999 122.7955 126.9041 121.395 119.5676 119.0283 121.4568 119.6758 118.8665 118.823 120.6261 120.5496 118.7584 120.7234 120.5181 114.3574 121.8987 123.7437 119.3339 119.2602 121.4057 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 79.4483 -165.7543 -44.9285 176.3405 0.2074 -66.405 55.4055 172.4719 108.849 -129.3405 -12.2741 -0.3964 179.8459 -176.0773 4.165 0.0449 179.875 0.3947 -179.8601 -0.2739 179.8996 106.3372 -22.0069 -138.994 -10.0265 -138.3706 104.6422 -130.3444 101.3115 -15.6756 -88.2683 36.5472 158.2774 32.4244 157.2399 -81.0299 152.438 -82.7466 38.9836 66.8979 -53.1865 -173.8892 -58.9074 -178.9918 60.3055 -174.9789 64.9367 -55.7659 -16.2091 -139.7589 101.3711 112.811 -10.7387 -129.6088 -129.8118 106.6384 -12.2316 76.3674 -159.3463 -43.2481 -47.3401 76.9461 -166.9556 -166.1199 -41.8337 74.2645 -43.0024 -165.4841 74.8965 -170.2245 67.2938 -52.3256 69.8913 -52.5904 -172.2099 65.1111 -58.534 -173.9509 -175.2089 61.146 -54.2709 -55.7896 -179.4347 65.1485 36.7255 158.4619 -80.3221 160.1584 -78.1053 43.1107 -81.1112 40.6251 161.8411 -174.0916 -53.9672 67.4013 61.5989 -178.2767 -56.9081 -54.5525 65.5719 -173.0596 -61.8933 178.5748 58.4666 65.2531 -54.2788 -174.387 -178.2502 62.2179 -57.8903 -109.7531 68.2423 13.5477 -168.4569 130.3688 -51.6358 177.3811 -1.5112 -0.6598 -179.5521 -177.318 2.3426 0.7397 -179.5997 0.0006 -179.5919 178.8987 -0.6938 -0.157 179.9132 -179.8203 0.2499 -179.5452 0.6123 0.0476 -179.7949 179.6221 -0.5353 -0.448 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2154.9857275685 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 -0.0606685998 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 7.006776 0.000000 6.596664 2.964709 0.000000 6.822429 2.905688 1.361481 0.000000 8.140621 4.773749 2.191730 2.254207 0.000000 6.914845 1.434486 2.492055 3.093869 4.465191 0.000000 8.372921 2.521992 3.002505 3.692704 4.399835 1.579906 0.000000 6.821535 2.406790 3.862900 4.552976 5.919075 1.555632 2.479063 0.000000 9.042581 3.419448 4.445435 5.189683 5.908349 2.498042 1.555179 2.402953 0.000000 8.326218 3.068046 4.844537 5.467770 6.662564 2.422165 2.452419 1.534049 1.530203 0.000000 9.365272 2.877518 3.424247 3.642026 4.209334 2.653648 1.550336 3.789253 2.616096 3.546115 0.000000 5.956334 2.425871 1.461995 2.455572 3.620235 1.542537 2.573951 2.560800 3.691267 3.768534 3.565001 0.000000 6.073486 2.808503 4.699493 5.142494 6.859431 2.636600 3.885946 1.539046 3.817772 2.564069 4.997003 3.373056 0.000000 10.040148 3.078957 4.636194 4.573091 5.510415 3.370384 2.600887 4.193055 3.062102 3.600715 1.536834 4.609585 5.129435 0.000000 10.557660 4.389982 4.276128 4.623791 4.450125 3.947298 2.525868 4.976533 3.252483 4.558086 1.536229 4.619463 6.331469 2.514127 0.000000 4.563837 3.379378 4.575381 4.994138 6.748464 3.234437 4.714593 2.567953 4.966686 3.926793 5.837213 3.283843 1.510672 6.184164 7.173989 0.000000 7.445969 4.166925 1.342290 2.205741 1.328416 3.530986 3.535657 4.856261 4.963360 5.677912 3.793086 2.539204 5.873848 5.205967 4.165910 5.775500 0.000000 4.028672 3.452686 4.627476 4.691528 6.668084 3.770164 5.345369 3.579045 5.873067 4.908087 6.205887 3.647130 2.536392 6.480333 7.629082 1.398288 5.906816 0.000000 4.027040 4.497684 5.008811 5.674644 7.123707 3.991148 5.334231 3.219698 5.503578 4.597565 6.637061 3.676666 2.527956 7.189982 7.822794 1.400400 6.028597 2.400889 0.000000 2.734492 4.584883 5.093342 5.119322 6.959049 4.822087 6.390977 4.759140 7.042512 6.180599 7.247158 4.299257 3.823729 7.661805 8.612665 2.435611 6.268044 1.394690 2.786002 0.000000 2.735025 5.422002 5.444003 6.040369 7.399534 4.996776 6.379589 4.490761 6.732303 5.932757 7.621365 4.322978 3.817075 8.274795 8.784341 2.436511 6.382442 2.787413 1.392762 2.425464 0.000000 7.747379 4.087397 2.101479 1.324070 1.358253 4.185418 4.411695 5.698445 5.965367 6.488787 4.069616 3.503053 6.419529 5.104196 4.677697 6.285201 2.103217 5.980207 6.875964 6.295330 7.158519 0.000000 1.770688 5.437340 5.465902 5.769251 7.306193 5.330725 6.829300 5.110133 7.396768 6.594457 7.875233 4.582595 4.303071 8.464037 9.128299 2.793175 6.481832 2.396897 2.396045 1.389663 1.391533 6.870306 0.000000 8.370639 3.312421 2.731044 3.704177 3.889430 2.161258 1.093569 3.059483 2.159983 3.240333 2.122830 2.497153 4.522132 3.478332 2.553190 5.130344 2.897049 5.795209 5.509319 6.679453 6.428386 4.224758 6.943756 0.000000 6.631078 3.306581 3.985731 4.931272 6.005510 2.148835 2.845178 1.097161 2.676825 2.140144 4.341853 2.602705 2.155057 4.992323 5.314753 2.775633 4.802860 3.968114 2.915045 4.948687 4.141667 5.999456 4.997968 3.056572 0.000000 10.081786 4.046577 5.220719 5.831730 6.447299 3.382365 2.218539 3.374714 1.091182 2.198553 2.667014 4.644219 4.669397 2.755509 3.007944 5.920913 5.644501 6.768911 6.537620 7.988541 7.789498 6.493702 8.420795 2.837853 3.739918 0.000000 9.145986 4.252563 4.755732 5.712515 6.157334 3.085602 2.183168 2.803900 1.094574 2.156337 3.394274 3.946869 4.260767 4.066616 3.710137 5.278658 5.092000 6.327241 5.543631 7.400236 6.733459 6.423387 7.556947 2.273433 2.630981 1.754408 0.000000 8.683769 4.087548 5.786614 6.490937 7.632726 3.405207 3.419691 2.195361 2.205563 1.093467 4.551775 4.607953 2.904279 4.547617 5.413234 4.275347 6.578011 5.415073 4.755096 6.665752 6.134496 7.523330 6.950447 4.062799 2.457130 2.703640 2.431847 0.000000 8.685813 2.873800 5.204757 5.571101 6.969447 2.762580 2.863251 2.161838 2.173847 1.095805 3.536813 4.260389 2.747231 3.141466 4.687260 4.197955 6.134491 4.961963 5.122074 6.316811 6.443009 6.609865 6.933968 3.848677 3.046956 2.458084 3.053958 1.768579 0.000000 8.945335 2.710014 2.796832 2.723654 3.371798 2.747969 2.149987 4.158685 3.516592 4.262013 1.095579 3.309461 5.214471 2.139999 2.132275 5.818192 3.186709 5.963876 6.649282 6.876114 7.482402 3.050139 7.565172 2.513990 4.721299 3.724888 4.246658 5.324695 4.218210 0.000000 4.928834 2.637419 2.070207 2.694459 4.190461 2.178569 3.525742 2.848099 4.513244 4.267310 4.465095 1.088499 3.142551 5.329767 5.632018 2.608590 3.243322 2.738230 3.011453 3.235103 3.470488 3.866209 3.549744 3.569646 2.922376 5.490958 4.796399 5.030244 4.672395 4.121299 0.000000 6.095309 3.368961 2.063882 3.318561 3.925408 2.176057 2.813962 2.771589 3.694412 3.920615 4.033049 1.089497 3.749190 5.213083 4.829907 3.640382 2.648998 4.266186 3.648548 4.813239 4.267832 4.152968 4.794490 2.395140 2.368762 4.707845 3.635819 4.593375 4.643869 3.949131 1.773228 0.000000 6.535760 2.499133 4.958125 5.130139 7.035266 2.872760 4.086003 2.158844 4.093038 2.809459 4.904117 3.823443 1.091197 4.750785 6.341356 2.142130 6.203840 2.625241 3.413207 4.016226 4.574753 6.415412 4.793220 4.899175 3.054570 4.776006 4.760032 3.281301 2.548607 5.073999 3.587958 4.425124 0.000000 6.531699 3.814788 5.683871 6.209788 7.840217 3.532960 4.563787 2.134475 4.136940 2.724102 5.745033 4.301563 1.095771 5.785087 6.990832 2.134641 6.792160 3.290661 2.760033 4.482859 4.104376 7.470572 4.787746 5.182413 2.477590 4.922029 4.444551 2.629249 2.964857 6.101908 4.109681 4.493911 1.757648 0.000000 7.075800 0.969589 2.517243 2.097338 4.077992 1.974505 2.847803 3.250371 4.038427 3.939282 2.851407 2.479763 3.676521 3.205053 4.299469 3.993581 3.690198 3.819206 5.052401 4.753070 5.798887 3.235211 5.650365 3.467621 4.025732 4.605781 4.841521 4.989174 3.758327 2.319623 2.695177 3.521688 3.371663 4.722534 0.000000 10.750740 3.816178 5.155691 4.869205 5.667535 4.282608 3.532220 5.232873 4.110967 4.691216 2.169388 5.378149 6.099688 1.095072 2.763501 7.081287 5.614277 7.231013 8.132247 8.358092 9.154816 5.187450 9.236202 4.279310 6.038406 3.711624 5.071182 5.626658 4.171575 2.433770 6.076114 6.039589 5.634195 6.796864 3.717756 0.000000 9.410013 2.417679 4.610044 4.426434 5.781648 3.077839 2.838992 3.777835 3.271605 3.329201 2.191098 4.409807 4.432863 1.089704 3.479121 5.486241 5.428787 5.683008 6.616348 6.908894 7.700853 5.176375 7.807988 3.854618 4.729316 3.181115 4.351310 4.295755 2.655024 2.532810 4.940260 5.147181 3.890313 5.118050 2.676749 1.768598 0.000000 10.695313 3.815667 5.447988 5.550793 6.374232 3.897550 2.934476 4.390403 2.831318 3.429418 2.188516 5.249602 5.377900 1.094437 2.749012 6.600510 5.960807 7.067416 7.548544 8.318248 8.732883 6.095003 9.056265 3.799918 5.132064 2.176190 3.791246 4.196546 2.961443 3.063396 6.008071 5.707608 5.048391 5.851234 4.127158 1.760696 1.769543 0.000000 11.104795 4.918319 5.074340 5.557253 5.425185 4.346266 2.793597 5.077063 2.960714 4.374396 2.184778 5.176305 6.484545 2.812040 1.095655 7.474843 4.992286 8.088232 8.070243 9.147915 9.129685 5.711513 9.606570 2.860759 5.352420 2.445791 3.293813 5.066057 4.556097 3.058354 6.204151 5.252020 6.542691 6.992761 5.014978 3.193603 3.802476 2.601914 0.000000 11.311700 4.979766 4.917283 5.012101 4.745369 4.786499 3.488569 5.894286 4.225314 5.443458 2.181033 5.447466 7.162229 2.719621 1.094820 8.001845 4.752838 8.332101 8.738555 9.305029 9.672239 4.875428 9.914677 3.589182 6.322685 3.842943 4.758863 6.318911 5.411760 2.488964 6.409221 5.764145 7.049134 7.858201 4.757392 2.515926 3.745708 3.012134 1.766904 0.000000 10.345616 4.769674 3.934488 4.457674 3.816061 4.122232 2.771438 5.222327 3.665434 5.032488 2.189039 4.438661 6.636628 3.478765 1.094691 7.308155 3.513375 7.774863 7.800622 8.630956 8.652288 4.339677 9.020924 2.347193 5.371199 3.646981 3.871109 5.863233 5.346070 2.470259 5.493939 4.487132 6.786405 7.326094 4.594113 3.743734 4.341485 3.787037 1.770324 1.768912 0.000000 7.705664 4.794119 2.129299 3.233269 2.156216 3.874550 3.687936 4.987709 4.919957 5.754085 4.182796 2.870142 6.129079 5.682083 4.318489 6.056178 1.078717 6.389885 6.102882 6.741173 6.465214 3.160353 6.761295 2.798330 4.713631 5.627416 4.814860 6.540197 6.371974 3.817465 3.652754 2.545783 6.610335 6.938134 4.483979 6.179507 5.994732 6.288959 4.979430 5.026926 3.505595 0.000000 4.876281 3.049358 4.723537 4.523541 6.670362 3.769325 5.294206 3.764334 5.873544 4.900788 5.920417 3.917506 2.740771 5.989723 7.413608 2.150963 6.056724 1.084139 3.386911 2.141945 3.871464 5.812486 3.376479 5.892766 4.406581 6.653280 6.495395 5.510999 4.723075 5.634595 3.142091 4.726279 2.382944 3.572744 3.365373 6.647454 5.097688 6.627269 7.912359 8.009820 7.678051 6.672725 0.000000 4.874380 4.920705 5.386112 6.229340 7.477508 4.165800 5.284529 3.138687 5.203398 4.334769 6.714021 3.978833 2.728458 7.302103 7.776740 2.154966 6.280822 3.388359 1.085284 3.871242 2.139412 7.384473 3.376201 5.392696 2.553145 6.233912 5.065881 4.290211 5.022912 6.880188 3.571799 3.702308 3.766091 2.648571 5.564457 8.309940 6.825099 7.522549 7.889678 8.760079 7.736605 6.188157 4.289881 0.000000 2.873333 5.053117 5.519418 5.298119 7.191143 5.504526 7.061433 5.623758 7.830038 7.002982 7.747314 4.960434 4.693001 8.102005 9.134020 3.416579 6.679719 2.158087 3.869096 1.083096 3.405881 6.391264 2.152751 7.372695 5.907942 8.730506 8.264902 7.558136 7.030584 7.257918 3.898654 5.584512 4.698968 5.399311 5.064947 8.690393 7.313483 8.840777 9.752230 9.734755 9.164986 7.267269 2.472603 4.954325 0.000000 2.872918 6.357407 6.088924 6.807933 7.937932 5.777742 7.047338 5.220584 7.334013 6.614542 8.363702 5.001556 4.684281 9.111364 9.424006 3.418266 6.874769 3.870530 2.157398 3.405391 1.083129 7.842688 2.154133 6.970813 4.683163 8.409084 7.187576 6.715456 7.232572 8.256965 4.246510 4.739148 5.530832 4.836524 6.727227 10.016013 8.604686 9.526264 9.726408 10.354338 9.205752 6.814492 4.954580 2.470149 4.298244 0.000000 8.320485 4.711259 3.141964 2.104435 2.153758 5.047908 5.265592 6.569323 6.810319 7.303983 4.691813 4.487070 7.191086 5.526625 5.258403 7.049856 3.146397 6.586485 7.730296 6.850280 7.965438 1.079385 7.536428 5.175210 6.962007 7.248778 7.349281 8.366133 7.303722 3.609235 4.750257 5.204131 7.061719 8.264048 3.776200 5.412362 5.576603 6.568915 6.335526 5.249030 5.007774 4.174992 6.292855 8.308949 6.791881 8.688633 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3810495 0.1497135 0.1205432 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= 1.22D-06 NBF= 658 NBsUse= 657 1.00D-06 EigRej= 8.35D-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= 677 677 677 677 677 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1400.40453507973 -1400.40453507955 0.000000000188 -1400.40453508 2 1.395094911177e+03 -7.588536942255e+03 2.638118427739e+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. 14539 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= 2.13D+02 4.86D+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= 3.86D+01 1.28D+00. 141 vectors produced by pass 2 Test12= 5.06D-14 1.00D-09 XBig12= 3.01D-01 5.42D-02. 141 vectors produced by pass 3 Test12= 5.06D-14 1.00D-09 XBig12= 1.03D-03 2.47D-03. 141 vectors produced by pass 4 Test12= 5.06D-14 1.00D-09 XBig12= 2.26D-06 1.52D-04. 122 vectors produced by pass 5 Test12= 5.06D-14 1.00D-09 XBig12= 3.93D-09 6.96D-06. 32 vectors produced by pass 6 Test12= 5.06D-14 1.00D-09 XBig12= 5.52D-12 2.08D-07. 3 vectors produced by pass 7 Test12= 5.06D-14 1.00D-09 XBig12= 5.68D-15 6.36D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 862 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 324.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 339.587 -24.468 323.992 7.358 13.209 310.733 350.167 -26.592 349.796 8.984 16.482 367.042 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT160498.500S Sun Sep 5 12:02:51 2021 6.23398570e-01 -1.41563787e+00 -1.26098915e+00 3.39586873e+02 -2.44681543e+01 3.23991893e+02 7.35764127e+00 1.32088960e+01 3.10733002e+02 -12.5847 -4.1024 -0.0015 -0.0014 -0.0005 3.9972 21.5350 22.8368 39.2264 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 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AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 5-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C18H24ClN3O)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.66509999999977 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RSR/octanol/CONF10 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction ipconazole_RSR CONF10 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 2154.9857275685 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 -0.0606685998 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 7.006776 0.000000 6.596664 2.964709 0.000000 6.822429 2.905688 1.361481 0.000000 8.140621 4.773749 2.191730 2.254207 0.000000 6.914845 1.434486 2.492055 3.093869 4.465191 0.000000 8.372921 2.521992 3.002505 3.692704 4.399835 1.579906 0.000000 6.821535 2.406790 3.862900 4.552976 5.919075 1.555632 2.479063 0.000000 9.042581 3.419448 4.445435 5.189683 5.908349 2.498042 1.555179 2.402953 0.000000 8.326218 3.068046 4.844537 5.467770 6.662564 2.422165 2.452419 1.534049 1.530203 0.000000 9.365272 2.877518 3.424247 3.642026 4.209334 2.653648 1.550336 3.789253 2.616096 3.546115 0.000000 5.956334 2.425871 1.461995 2.455572 3.620235 1.542537 2.573951 2.560800 3.691267 3.768534 3.565001 0.000000 6.073486 2.808503 4.699493 5.142494 6.859431 2.636600 3.885946 1.539046 3.817772 2.564069 4.997003 3.373056 0.000000 10.040148 3.078957 4.636194 4.573091 5.510415 3.370384 2.600887 4.193055 3.062102 3.600715 1.536834 4.609585 5.129435 0.000000 10.557660 4.389982 4.276128 4.623791 4.450125 3.947298 2.525868 4.976533 3.252483 4.558086 1.536229 4.619463 6.331469 2.514127 0.000000 4.563837 3.379378 4.575381 4.994138 6.748464 3.234437 4.714593 2.567953 4.966686 3.926793 5.837213 3.283843 1.510672 6.184164 7.173989 0.000000 7.445969 4.166925 1.342290 2.205741 1.328416 3.530986 3.535657 4.856261 4.963360 5.677912 3.793086 2.539204 5.873848 5.205967 4.165910 5.775500 0.000000 4.028672 3.452686 4.627476 4.691528 6.668084 3.770164 5.345369 3.579045 5.873067 4.908087 6.205887 3.647130 2.536392 6.480333 7.629082 1.398288 5.906816 0.000000 4.027040 4.497684 5.008811 5.674644 7.123707 3.991148 5.334231 3.219698 5.503578 4.597565 6.637061 3.676666 2.527956 7.189982 7.822794 1.400400 6.028597 2.400889 0.000000 2.734492 4.584883 5.093342 5.119322 6.959049 4.822087 6.390977 4.759140 7.042512 6.180599 7.247158 4.299257 3.823729 7.661805 8.612665 2.435611 6.268044 1.394690 2.786002 0.000000 2.735025 5.422002 5.444003 6.040369 7.399534 4.996776 6.379589 4.490761 6.732303 5.932757 7.621365 4.322978 3.817075 8.274795 8.784341 2.436511 6.382442 2.787413 1.392762 2.425464 0.000000 7.747379 4.087397 2.101479 1.324070 1.358253 4.185418 4.411695 5.698445 5.965367 6.488787 4.069616 3.503053 6.419529 5.104196 4.677697 6.285201 2.103217 5.980207 6.875964 6.295330 7.158519 0.000000 1.770688 5.437340 5.465902 5.769251 7.306193 5.330725 6.829300 5.110133 7.396768 6.594457 7.875233 4.582595 4.303071 8.464037 9.128299 2.793175 6.481832 2.396897 2.396045 1.389663 1.391533 6.870306 0.000000 8.370639 3.312421 2.731044 3.704177 3.889430 2.161258 1.093569 3.059483 2.159983 3.240333 2.122830 2.497153 4.522132 3.478332 2.553190 5.130344 2.897049 5.795209 5.509319 6.679453 6.428386 4.224758 6.943756 0.000000 6.631078 3.306581 3.985731 4.931272 6.005510 2.148835 2.845178 1.097161 2.676825 2.140144 4.341853 2.602705 2.155057 4.992323 5.314753 2.775633 4.802860 3.968114 2.915045 4.948687 4.141667 5.999456 4.997968 3.056572 0.000000 10.081786 4.046577 5.220719 5.831730 6.447299 3.382365 2.218539 3.374714 1.091182 2.198553 2.667014 4.644219 4.669397 2.755509 3.007944 5.920913 5.644501 6.768911 6.537620 7.988541 7.789498 6.493702 8.420795 2.837853 3.739918 0.000000 9.145986 4.252563 4.755732 5.712515 6.157334 3.085602 2.183168 2.803900 1.094574 2.156337 3.394274 3.946869 4.260767 4.066616 3.710137 5.278658 5.092000 6.327241 5.543631 7.400236 6.733459 6.423387 7.556947 2.273433 2.630981 1.754408 0.000000 8.683769 4.087548 5.786614 6.490937 7.632726 3.405207 3.419691 2.195361 2.205563 1.093467 4.551775 4.607953 2.904279 4.547617 5.413234 4.275347 6.578011 5.415073 4.755096 6.665752 6.134496 7.523330 6.950447 4.062799 2.457130 2.703640 2.431847 0.000000 8.685813 2.873800 5.204757 5.571101 6.969447 2.762580 2.863251 2.161838 2.173847 1.095805 3.536813 4.260389 2.747231 3.141466 4.687260 4.197955 6.134491 4.961963 5.122074 6.316811 6.443009 6.609865 6.933968 3.848677 3.046956 2.458084 3.053958 1.768579 0.000000 8.945335 2.710014 2.796832 2.723654 3.371798 2.747969 2.149987 4.158685 3.516592 4.262013 1.095579 3.309461 5.214471 2.139999 2.132275 5.818192 3.186709 5.963876 6.649282 6.876114 7.482402 3.050139 7.565172 2.513990 4.721299 3.724888 4.246658 5.324695 4.218210 0.000000 4.928834 2.637419 2.070207 2.694459 4.190461 2.178569 3.525742 2.848099 4.513244 4.267310 4.465095 1.088499 3.142551 5.329767 5.632018 2.608590 3.243322 2.738230 3.011453 3.235103 3.470488 3.866209 3.549744 3.569646 2.922376 5.490958 4.796399 5.030244 4.672395 4.121299 0.000000 6.095309 3.368961 2.063882 3.318561 3.925408 2.176057 2.813962 2.771589 3.694412 3.920615 4.033049 1.089497 3.749190 5.213083 4.829907 3.640382 2.648998 4.266186 3.648548 4.813239 4.267832 4.152968 4.794490 2.395140 2.368762 4.707845 3.635819 4.593375 4.643869 3.949131 1.773228 0.000000 6.535760 2.499133 4.958125 5.130139 7.035266 2.872760 4.086003 2.158844 4.093038 2.809459 4.904117 3.823443 1.091197 4.750785 6.341356 2.142130 6.203840 2.625241 3.413207 4.016226 4.574753 6.415412 4.793220 4.899175 3.054570 4.776006 4.760032 3.281301 2.548607 5.073999 3.587958 4.425124 0.000000 6.531699 3.814788 5.683871 6.209788 7.840217 3.532960 4.563787 2.134475 4.136940 2.724102 5.745033 4.301563 1.095771 5.785087 6.990832 2.134641 6.792160 3.290661 2.760033 4.482859 4.104376 7.470572 4.787746 5.182413 2.477590 4.922029 4.444551 2.629249 2.964857 6.101908 4.109681 4.493911 1.757648 0.000000 7.075800 0.969589 2.517243 2.097338 4.077992 1.974505 2.847803 3.250371 4.038427 3.939282 2.851407 2.479763 3.676521 3.205053 4.299469 3.993581 3.690198 3.819206 5.052401 4.753070 5.798887 3.235211 5.650365 3.467621 4.025732 4.605781 4.841521 4.989174 3.758327 2.319623 2.695177 3.521688 3.371663 4.722534 0.000000 10.750740 3.816178 5.155691 4.869205 5.667535 4.282608 3.532220 5.232873 4.110967 4.691216 2.169388 5.378149 6.099688 1.095072 2.763501 7.081287 5.614277 7.231013 8.132247 8.358092 9.154816 5.187450 9.236202 4.279310 6.038406 3.711624 5.071182 5.626658 4.171575 2.433770 6.076114 6.039589 5.634195 6.796864 3.717756 0.000000 9.410013 2.417679 4.610044 4.426434 5.781648 3.077839 2.838992 3.777835 3.271605 3.329201 2.191098 4.409807 4.432863 1.089704 3.479121 5.486241 5.428787 5.683008 6.616348 6.908894 7.700853 5.176375 7.807988 3.854618 4.729316 3.181115 4.351310 4.295755 2.655024 2.532810 4.940260 5.147181 3.890313 5.118050 2.676749 1.768598 0.000000 10.695313 3.815667 5.447988 5.550793 6.374232 3.897550 2.934476 4.390403 2.831318 3.429418 2.188516 5.249602 5.377900 1.094437 2.749012 6.600510 5.960807 7.067416 7.548544 8.318248 8.732883 6.095003 9.056265 3.799918 5.132064 2.176190 3.791246 4.196546 2.961443 3.063396 6.008071 5.707608 5.048391 5.851234 4.127158 1.760696 1.769543 0.000000 11.104795 4.918319 5.074340 5.557253 5.425185 4.346266 2.793597 5.077063 2.960714 4.374396 2.184778 5.176305 6.484545 2.812040 1.095655 7.474843 4.992286 8.088232 8.070243 9.147915 9.129685 5.711513 9.606570 2.860759 5.352420 2.445791 3.293813 5.066057 4.556097 3.058354 6.204151 5.252020 6.542691 6.992761 5.014978 3.193603 3.802476 2.601914 0.000000 11.311700 4.979766 4.917283 5.012101 4.745369 4.786499 3.488569 5.894286 4.225314 5.443458 2.181033 5.447466 7.162229 2.719621 1.094820 8.001845 4.752838 8.332101 8.738555 9.305029 9.672239 4.875428 9.914677 3.589182 6.322685 3.842943 4.758863 6.318911 5.411760 2.488964 6.409221 5.764145 7.049134 7.858201 4.757392 2.515926 3.745708 3.012134 1.766904 0.000000 10.345616 4.769674 3.934488 4.457674 3.816061 4.122232 2.771438 5.222327 3.665434 5.032488 2.189039 4.438661 6.636628 3.478765 1.094691 7.308155 3.513375 7.774863 7.800622 8.630956 8.652288 4.339677 9.020924 2.347193 5.371199 3.646981 3.871109 5.863233 5.346070 2.470259 5.493939 4.487132 6.786405 7.326094 4.594113 3.743734 4.341485 3.787037 1.770324 1.768912 0.000000 7.705664 4.794119 2.129299 3.233269 2.156216 3.874550 3.687936 4.987709 4.919957 5.754085 4.182796 2.870142 6.129079 5.682083 4.318489 6.056178 1.078717 6.389885 6.102882 6.741173 6.465214 3.160353 6.761295 2.798330 4.713631 5.627416 4.814860 6.540197 6.371974 3.817465 3.652754 2.545783 6.610335 6.938134 4.483979 6.179507 5.994732 6.288959 4.979430 5.026926 3.505595 0.000000 4.876281 3.049358 4.723537 4.523541 6.670362 3.769325 5.294206 3.764334 5.873544 4.900788 5.920417 3.917506 2.740771 5.989723 7.413608 2.150963 6.056724 1.084139 3.386911 2.141945 3.871464 5.812486 3.376479 5.892766 4.406581 6.653280 6.495395 5.510999 4.723075 5.634595 3.142091 4.726279 2.382944 3.572744 3.365373 6.647454 5.097688 6.627269 7.912359 8.009820 7.678051 6.672725 0.000000 4.874380 4.920705 5.386112 6.229340 7.477508 4.165800 5.284529 3.138687 5.203398 4.334769 6.714021 3.978833 2.728458 7.302103 7.776740 2.154966 6.280822 3.388359 1.085284 3.871242 2.139412 7.384473 3.376201 5.392696 2.553145 6.233912 5.065881 4.290211 5.022912 6.880188 3.571799 3.702308 3.766091 2.648571 5.564457 8.309940 6.825099 7.522549 7.889678 8.760079 7.736605 6.188157 4.289881 0.000000 2.873333 5.053117 5.519418 5.298119 7.191143 5.504526 7.061433 5.623758 7.830038 7.002982 7.747314 4.960434 4.693001 8.102005 9.134020 3.416579 6.679719 2.158087 3.869096 1.083096 3.405881 6.391264 2.152751 7.372695 5.907942 8.730506 8.264902 7.558136 7.030584 7.257918 3.898654 5.584512 4.698968 5.399311 5.064947 8.690393 7.313483 8.840777 9.752230 9.734755 9.164986 7.267269 2.472603 4.954325 0.000000 2.872918 6.357407 6.088924 6.807933 7.937932 5.777742 7.047338 5.220584 7.334013 6.614542 8.363702 5.001556 4.684281 9.111364 9.424006 3.418266 6.874769 3.870530 2.157398 3.405391 1.083129 7.842688 2.154133 6.970813 4.683163 8.409084 7.187576 6.715456 7.232572 8.256965 4.246510 4.739148 5.530832 4.836524 6.727227 10.016013 8.604686 9.526264 9.726408 10.354338 9.205752 6.814492 4.954580 2.470149 4.298244 0.000000 8.320485 4.711259 3.141964 2.104435 2.153758 5.047908 5.265592 6.569323 6.810319 7.303983 4.691813 4.487070 7.191086 5.526625 5.258403 7.049856 3.146397 6.586485 7.730296 6.850280 7.965438 1.079385 7.536428 5.175210 6.962007 7.248778 7.349281 8.366133 7.303722 3.609235 4.750257 5.204131 7.061719 8.264048 3.776200 5.412362 5.576603 6.568915 6.335526 5.249030 5.007774 4.174992 6.292855 8.308949 6.791881 8.688633 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3810495 0.1497135 0.1205432 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= 1.22D-06 NBF= 658 NBsUse= 657 1.00D-06 EigRej= 8.35D-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= 677 677 677 677 677 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1400.40453507963 -1400.40453508 1 1.395094911060e+03 -7.588536940725e+03 2.638118426326e+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. PT1334.800S Sun Sep 5 12:03:57 2021 GINC-CIBELES2-325 PAULAPLA 05-Sep-2021 0 Wavefunction ipconazole_RSR CONF10 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1400.4045351 RMSD=3.365e-09 Dipole=-1.0655051,0.8435598,-1.4614566 Quadrupole=-8.1292467,-6.341049,14.4702957,-3.6239033,1.8399756,-2.2033699 PG=C01 [X(C18H24Cl1N3O1)] 0 5.5721737156 0.9398872573 -0.2133671949 0 -1.2387123211 0.3515128939 1.3230433798 0 -0.2739685158 -2.1098251975 -0.0188150159 0 -0.1987068997 -2.3616723106 1.3170509618 0 -0.6844053401 -4.2526158669 0.1901615353 0 -1.2976754805 0.1608949882 -0.0974980871 0 -2.6817990451 -0.412534814 -0.5989804466 0 -1.1988838571 1.5681015841 -0.7532423425 0 -3.4049053937 0.7795614375 -1.2878966428 0 -2.6603483628 2.030203509 -0.815614537 0 -3.5292329888 -1.1619764135 0.4610828217 0 -0.1307635693 -0.7488982366 -0.533402932 0 -0.271300682 2.5893759339 -0.0711492619 0 -4.2541945698 -0.2536418965 1.4666759389 0 -4.544427588 -2.0797164272 -0.2368654547 0 1.1941445945 2.2230231786 -0.0907644284 0 -0.5686618157 -3.2463614546 -0.6693405549 0 1.8645015702 1.8449677684 1.0766701814 0 1.9084297697 2.2140601216 -1.2952714662 0 3.2032172198 1.4546074156 1.0517620837 0 3.2452592166 1.8264597508 -1.3446591612 0 -0.4528946356 -3.6590804042 1.3897326548 0 3.8757008336 1.4447724317 -0.1643109468 0 -2.4493675893 -1.1559712575 -1.3665551042 0 -0.8526952695 1.4168830104 -1.7833143342 0 -4.4727125244 0.8109620213 -1.0654568427 0 -3.3112381205 0.6904057822 -2.3748046278 0 -2.7947852124 2.8906134945 -1.4768944189 0 -2.9934539802 2.3232094401 0.1863724073 0 -2.8497321112 -1.8076310131 1.0282716112 0 0.8172232083 -0.3569963096 -0.1693105689 0 -0.0914374124 -0.8202577529 -1.6198487534 0 -0.6005743123 2.7400982789 0.9582066242 0 -0.4061682412 3.5434254806 -0.5929861572 0 -1.0713210951 -0.5037946609 1.7479349135 0 -4.7392947299 -0.862794308 2.2366067398 0 -3.5691431253 0.4344700567 1.9613088636 0 -5.0389864369 0.3346412163 0.9810654225 0 -5.2422562796 -1.5007697499 -0.8519389085 0 -5.1356310559 -2.6367946836 0.497145891 0 -4.0476133958 -2.806769116 -0.8871867723 0 -0.6825980581 -3.2934873424 -1.7409875386 0 1.3315618214 1.8366040044 2.0207375678 0 1.4141673839 2.509262887 -2.2152725861 0 3.7084745981 1.1578695613 1.9626728246 0 3.7860039163 1.8226602828 -2.2831418033 0 -0.4679256129 -4.1854401604 2.3319590853 Gaussian 16 5-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C18H24ClN3O)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.66509999999977 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RSR/octanol/CONF10 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum ipconazole_RSR CONF10 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 2154.9857275685 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 -0.0606685998 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 7.006776 0.000000 6.596664 2.964709 0.000000 6.822429 2.905688 1.361481 0.000000 8.140621 4.773749 2.191730 2.254207 0.000000 6.914845 1.434486 2.492055 3.093869 4.465191 0.000000 8.372921 2.521992 3.002505 3.692704 4.399835 1.579906 0.000000 6.821535 2.406790 3.862900 4.552976 5.919075 1.555632 2.479063 0.000000 9.042581 3.419448 4.445435 5.189683 5.908349 2.498042 1.555179 2.402953 0.000000 8.326218 3.068046 4.844537 5.467770 6.662564 2.422165 2.452419 1.534049 1.530203 0.000000 9.365272 2.877518 3.424247 3.642026 4.209334 2.653648 1.550336 3.789253 2.616096 3.546115 0.000000 5.956334 2.425871 1.461995 2.455572 3.620235 1.542537 2.573951 2.560800 3.691267 3.768534 3.565001 0.000000 6.073486 2.808503 4.699493 5.142494 6.859431 2.636600 3.885946 1.539046 3.817772 2.564069 4.997003 3.373056 0.000000 10.040148 3.078957 4.636194 4.573091 5.510415 3.370384 2.600887 4.193055 3.062102 3.600715 1.536834 4.609585 5.129435 0.000000 10.557660 4.389982 4.276128 4.623791 4.450125 3.947298 2.525868 4.976533 3.252483 4.558086 1.536229 4.619463 6.331469 2.514127 0.000000 4.563837 3.379378 4.575381 4.994138 6.748464 3.234437 4.714593 2.567953 4.966686 3.926793 5.837213 3.283843 1.510672 6.184164 7.173989 0.000000 7.445969 4.166925 1.342290 2.205741 1.328416 3.530986 3.535657 4.856261 4.963360 5.677912 3.793086 2.539204 5.873848 5.205967 4.165910 5.775500 0.000000 4.028672 3.452686 4.627476 4.691528 6.668084 3.770164 5.345369 3.579045 5.873067 4.908087 6.205887 3.647130 2.536392 6.480333 7.629082 1.398288 5.906816 0.000000 4.027040 4.497684 5.008811 5.674644 7.123707 3.991148 5.334231 3.219698 5.503578 4.597565 6.637061 3.676666 2.527956 7.189982 7.822794 1.400400 6.028597 2.400889 0.000000 2.734492 4.584883 5.093342 5.119322 6.959049 4.822087 6.390977 4.759140 7.042512 6.180599 7.247158 4.299257 3.823729 7.661805 8.612665 2.435611 6.268044 1.394690 2.786002 0.000000 2.735025 5.422002 5.444003 6.040369 7.399534 4.996776 6.379589 4.490761 6.732303 5.932757 7.621365 4.322978 3.817075 8.274795 8.784341 2.436511 6.382442 2.787413 1.392762 2.425464 0.000000 7.747379 4.087397 2.101479 1.324070 1.358253 4.185418 4.411695 5.698445 5.965367 6.488787 4.069616 3.503053 6.419529 5.104196 4.677697 6.285201 2.103217 5.980207 6.875964 6.295330 7.158519 0.000000 1.770688 5.437340 5.465902 5.769251 7.306193 5.330725 6.829300 5.110133 7.396768 6.594457 7.875233 4.582595 4.303071 8.464037 9.128299 2.793175 6.481832 2.396897 2.396045 1.389663 1.391533 6.870306 0.000000 8.370639 3.312421 2.731044 3.704177 3.889430 2.161258 1.093569 3.059483 2.159983 3.240333 2.122830 2.497153 4.522132 3.478332 2.553190 5.130344 2.897049 5.795209 5.509319 6.679453 6.428386 4.224758 6.943756 0.000000 6.631078 3.306581 3.985731 4.931272 6.005510 2.148835 2.845178 1.097161 2.676825 2.140144 4.341853 2.602705 2.155057 4.992323 5.314753 2.775633 4.802860 3.968114 2.915045 4.948687 4.141667 5.999456 4.997968 3.056572 0.000000 10.081786 4.046577 5.220719 5.831730 6.447299 3.382365 2.218539 3.374714 1.091182 2.198553 2.667014 4.644219 4.669397 2.755509 3.007944 5.920913 5.644501 6.768911 6.537620 7.988541 7.789498 6.493702 8.420795 2.837853 3.739918 0.000000 9.145986 4.252563 4.755732 5.712515 6.157334 3.085602 2.183168 2.803900 1.094574 2.156337 3.394274 3.946869 4.260767 4.066616 3.710137 5.278658 5.092000 6.327241 5.543631 7.400236 6.733459 6.423387 7.556947 2.273433 2.630981 1.754408 0.000000 8.683769 4.087548 5.786614 6.490937 7.632726 3.405207 3.419691 2.195361 2.205563 1.093467 4.551775 4.607953 2.904279 4.547617 5.413234 4.275347 6.578011 5.415073 4.755096 6.665752 6.134496 7.523330 6.950447 4.062799 2.457130 2.703640 2.431847 0.000000 8.685813 2.873800 5.204757 5.571101 6.969447 2.762580 2.863251 2.161838 2.173847 1.095805 3.536813 4.260389 2.747231 3.141466 4.687260 4.197955 6.134491 4.961963 5.122074 6.316811 6.443009 6.609865 6.933968 3.848677 3.046956 2.458084 3.053958 1.768579 0.000000 8.945335 2.710014 2.796832 2.723654 3.371798 2.747969 2.149987 4.158685 3.516592 4.262013 1.095579 3.309461 5.214471 2.139999 2.132275 5.818192 3.186709 5.963876 6.649282 6.876114 7.482402 3.050139 7.565172 2.513990 4.721299 3.724888 4.246658 5.324695 4.218210 0.000000 4.928834 2.637419 2.070207 2.694459 4.190461 2.178569 3.525742 2.848099 4.513244 4.267310 4.465095 1.088499 3.142551 5.329767 5.632018 2.608590 3.243322 2.738230 3.011453 3.235103 3.470488 3.866209 3.549744 3.569646 2.922376 5.490958 4.796399 5.030244 4.672395 4.121299 0.000000 6.095309 3.368961 2.063882 3.318561 3.925408 2.176057 2.813962 2.771589 3.694412 3.920615 4.033049 1.089497 3.749190 5.213083 4.829907 3.640382 2.648998 4.266186 3.648548 4.813239 4.267832 4.152968 4.794490 2.395140 2.368762 4.707845 3.635819 4.593375 4.643869 3.949131 1.773228 0.000000 6.535760 2.499133 4.958125 5.130139 7.035266 2.872760 4.086003 2.158844 4.093038 2.809459 4.904117 3.823443 1.091197 4.750785 6.341356 2.142130 6.203840 2.625241 3.413207 4.016226 4.574753 6.415412 4.793220 4.899175 3.054570 4.776006 4.760032 3.281301 2.548607 5.073999 3.587958 4.425124 0.000000 6.531699 3.814788 5.683871 6.209788 7.840217 3.532960 4.563787 2.134475 4.136940 2.724102 5.745033 4.301563 1.095771 5.785087 6.990832 2.134641 6.792160 3.290661 2.760033 4.482859 4.104376 7.470572 4.787746 5.182413 2.477590 4.922029 4.444551 2.629249 2.964857 6.101908 4.109681 4.493911 1.757648 0.000000 7.075800 0.969589 2.517243 2.097338 4.077992 1.974505 2.847803 3.250371 4.038427 3.939282 2.851407 2.479763 3.676521 3.205053 4.299469 3.993581 3.690198 3.819206 5.052401 4.753070 5.798887 3.235211 5.650365 3.467621 4.025732 4.605781 4.841521 4.989174 3.758327 2.319623 2.695177 3.521688 3.371663 4.722534 0.000000 10.750740 3.816178 5.155691 4.869205 5.667535 4.282608 3.532220 5.232873 4.110967 4.691216 2.169388 5.378149 6.099688 1.095072 2.763501 7.081287 5.614277 7.231013 8.132247 8.358092 9.154816 5.187450 9.236202 4.279310 6.038406 3.711624 5.071182 5.626658 4.171575 2.433770 6.076114 6.039589 5.634195 6.796864 3.717756 0.000000 9.410013 2.417679 4.610044 4.426434 5.781648 3.077839 2.838992 3.777835 3.271605 3.329201 2.191098 4.409807 4.432863 1.089704 3.479121 5.486241 5.428787 5.683008 6.616348 6.908894 7.700853 5.176375 7.807988 3.854618 4.729316 3.181115 4.351310 4.295755 2.655024 2.532810 4.940260 5.147181 3.890313 5.118050 2.676749 1.768598 0.000000 10.695313 3.815667 5.447988 5.550793 6.374232 3.897550 2.934476 4.390403 2.831318 3.429418 2.188516 5.249602 5.377900 1.094437 2.749012 6.600510 5.960807 7.067416 7.548544 8.318248 8.732883 6.095003 9.056265 3.799918 5.132064 2.176190 3.791246 4.196546 2.961443 3.063396 6.008071 5.707608 5.048391 5.851234 4.127158 1.760696 1.769543 0.000000 11.104795 4.918319 5.074340 5.557253 5.425185 4.346266 2.793597 5.077063 2.960714 4.374396 2.184778 5.176305 6.484545 2.812040 1.095655 7.474843 4.992286 8.088232 8.070243 9.147915 9.129685 5.711513 9.606570 2.860759 5.352420 2.445791 3.293813 5.066057 4.556097 3.058354 6.204151 5.252020 6.542691 6.992761 5.014978 3.193603 3.802476 2.601914 0.000000 11.311700 4.979766 4.917283 5.012101 4.745369 4.786499 3.488569 5.894286 4.225314 5.443458 2.181033 5.447466 7.162229 2.719621 1.094820 8.001845 4.752838 8.332101 8.738555 9.305029 9.672239 4.875428 9.914677 3.589182 6.322685 3.842943 4.758863 6.318911 5.411760 2.488964 6.409221 5.764145 7.049134 7.858201 4.757392 2.515926 3.745708 3.012134 1.766904 0.000000 10.345616 4.769674 3.934488 4.457674 3.816061 4.122232 2.771438 5.222327 3.665434 5.032488 2.189039 4.438661 6.636628 3.478765 1.094691 7.308155 3.513375 7.774863 7.800622 8.630956 8.652288 4.339677 9.020924 2.347193 5.371199 3.646981 3.871109 5.863233 5.346070 2.470259 5.493939 4.487132 6.786405 7.326094 4.594113 3.743734 4.341485 3.787037 1.770324 1.768912 0.000000 7.705664 4.794119 2.129299 3.233269 2.156216 3.874550 3.687936 4.987709 4.919957 5.754085 4.182796 2.870142 6.129079 5.682083 4.318489 6.056178 1.078717 6.389885 6.102882 6.741173 6.465214 3.160353 6.761295 2.798330 4.713631 5.627416 4.814860 6.540197 6.371974 3.817465 3.652754 2.545783 6.610335 6.938134 4.483979 6.179507 5.994732 6.288959 4.979430 5.026926 3.505595 0.000000 4.876281 3.049358 4.723537 4.523541 6.670362 3.769325 5.294206 3.764334 5.873544 4.900788 5.920417 3.917506 2.740771 5.989723 7.413608 2.150963 6.056724 1.084139 3.386911 2.141945 3.871464 5.812486 3.376479 5.892766 4.406581 6.653280 6.495395 5.510999 4.723075 5.634595 3.142091 4.726279 2.382944 3.572744 3.365373 6.647454 5.097688 6.627269 7.912359 8.009820 7.678051 6.672725 0.000000 4.874380 4.920705 5.386112 6.229340 7.477508 4.165800 5.284529 3.138687 5.203398 4.334769 6.714021 3.978833 2.728458 7.302103 7.776740 2.154966 6.280822 3.388359 1.085284 3.871242 2.139412 7.384473 3.376201 5.392696 2.553145 6.233912 5.065881 4.290211 5.022912 6.880188 3.571799 3.702308 3.766091 2.648571 5.564457 8.309940 6.825099 7.522549 7.889678 8.760079 7.736605 6.188157 4.289881 0.000000 2.873333 5.053117 5.519418 5.298119 7.191143 5.504526 7.061433 5.623758 7.830038 7.002982 7.747314 4.960434 4.693001 8.102005 9.134020 3.416579 6.679719 2.158087 3.869096 1.083096 3.405881 6.391264 2.152751 7.372695 5.907942 8.730506 8.264902 7.558136 7.030584 7.257918 3.898654 5.584512 4.698968 5.399311 5.064947 8.690393 7.313483 8.840777 9.752230 9.734755 9.164986 7.267269 2.472603 4.954325 0.000000 2.872918 6.357407 6.088924 6.807933 7.937932 5.777742 7.047338 5.220584 7.334013 6.614542 8.363702 5.001556 4.684281 9.111364 9.424006 3.418266 6.874769 3.870530 2.157398 3.405391 1.083129 7.842688 2.154133 6.970813 4.683163 8.409084 7.187576 6.715456 7.232572 8.256965 4.246510 4.739148 5.530832 4.836524 6.727227 10.016013 8.604686 9.526264 9.726408 10.354338 9.205752 6.814492 4.954580 2.470149 4.298244 0.000000 8.320485 4.711259 3.141964 2.104435 2.153758 5.047908 5.265592 6.569323 6.810319 7.303983 4.691813 4.487070 7.191086 5.526625 5.258403 7.049856 3.146397 6.586485 7.730296 6.850280 7.965438 1.079385 7.536428 5.175210 6.962007 7.248778 7.349281 8.366133 7.303722 3.609235 4.750257 5.204131 7.061719 8.264048 3.776200 5.412362 5.576603 6.568915 6.335526 5.249030 5.007774 4.174992 6.292855 8.308949 6.791881 8.688633 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3810495 0.1497135 0.1205432 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= 1.22D-06 NBF= 658 NBsUse= 657 1.00D-06 EigRej= 8.35D-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= 677 677 677 677 677 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1400.40453507963 -1400.40453508 1 1.395094911060e+03 -7.588536940725e+03 2.638118426326e+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 5.0568 245.18 0.0109 0.000 87 90 -0.15636 87 91 0.24183 88 91 -0.18602 89 90 0.55530 89 91 0.25500 -1400.21869958 2 Singlet-A 5.5250 224.41 0.1962 0.000 87 90 -0.19750 88 90 0.11157 89 90 -0.29237 89 91 0.58946 3 Singlet-A 5.6841 218.12 0.0174 0.000 89 92 0.66317 89 93 -0.17261 4 Singlet-A 5.7866 214.26 0.0020 0.000 89 92 0.18915 89 93 0.46045 89 94 -0.44662 89 95 0.14148 5 Singlet-A 5.8976 210.23 0.0106 0.000 87 90 0.32363 88 90 0.60217 88 91 0.11929 6 Singlet-A 5.9635 207.91 0.0331 0.000 87 91 0.25971 88 90 -0.13788 88 91 0.60839 88 92 -0.12628 89 90 0.10030 7 Singlet-A 6.0374 205.36 0.0046 0.000 87 92 0.13744 88 92 0.34378 89 93 0.32210 89 94 0.42669 89 95 0.20230 8 Singlet-A 6.0913 203.54 0.0155 0.000 87 92 0.19460 88 92 0.51994 89 92 -0.12990 89 93 -0.24855 89 94 -0.25487 89 95 -0.12622 9 Singlet-A 6.2788 197.46 0.1685 0.000 85 92 0.11452 87 90 -0.15893 87 91 0.43899 87 92 -0.29195 88 90 0.19041 88 92 0.14054 89 90 -0.18548 89 91 -0.14340 89 95 0.15964 10 Singlet-A 6.3122 196.42 0.0240 0.000 87 92 0.13267 88 93 -0.10477 89 93 -0.26214 89 95 0.53113 89 96 -0.19231 89 98 -0.10978 89 99 -0.14362 PT64842.700S Sun Sep 5 12:49:15 2021 GINC-CIBELES2-325 PAULAPLA 05-Sep-2021 0 Electronic spectrum ipconazole_RSR CONF10 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1400.4045351 RMSD=5.000e-09 PG=C01 [X(C18H24Cl1N3O1)] 0 5.5721737156 0.9398872573 -0.2133671949 0 -1.2387123211 0.3515128939 1.3230433798 0 -0.2739685158 -2.1098251975 -0.0188150159 0 -0.1987068997 -2.3616723106 1.3170509618 0 -0.6844053401 -4.2526158669 0.1901615353 0 -1.2976754805 0.1608949882 -0.0974980871 0 -2.6817990451 -0.412534814 -0.5989804466 0 -1.1988838571 1.5681015841 -0.7532423425 0 -3.4049053937 0.7795614375 -1.2878966428 0 -2.6603483628 2.030203509 -0.815614537 0 -3.5292329888 -1.1619764135 0.4610828217 0 -0.1307635693 -0.7488982366 -0.533402932 0 -0.271300682 2.5893759339 -0.0711492619 0 -4.2541945698 -0.2536418965 1.4666759389 0 -4.544427588 -2.0797164272 -0.2368654547 0 1.1941445945 2.2230231786 -0.0907644284 0 -0.5686618157 -3.2463614546 -0.6693405549 0 1.8645015702 1.8449677684 1.0766701814 0 1.9084297697 2.2140601216 -1.2952714662 0 3.2032172198 1.4546074156 1.0517620837 0 3.2452592166 1.8264597508 -1.3446591612 0 -0.4528946356 -3.6590804042 1.3897326548 0 3.8757008336 1.4447724317 -0.1643109468 0 -2.4493675893 -1.1559712575 -1.3665551042 0 -0.8526952695 1.4168830104 -1.7833143342 0 -4.4727125244 0.8109620213 -1.0654568427 0 -3.3112381205 0.6904057822 -2.3748046278 0 -2.7947852124 2.8906134945 -1.4768944189 0 -2.9934539802 2.3232094401 0.1863724073 0 -2.8497321112 -1.8076310131 1.0282716112 0 0.8172232083 -0.3569963096 -0.1693105689 0 -0.0914374124 -0.8202577529 -1.6198487534 0 -0.6005743123 2.7400982789 0.9582066242 0 -0.4061682412 3.5434254806 -0.5929861572 0 -1.0713210951 -0.5037946609 1.7479349135 0 -4.7392947299 -0.862794308 2.2366067398 0 -3.5691431253 0.4344700567 1.9613088636 0 -5.0389864369 0.3346412163 0.9810654225 0 -5.2422562796 -1.5007697499 -0.8519389085 0 -5.1356310559 -2.6367946836 0.497145891 0 -4.0476133958 -2.806769116 -0.8871867723 0 -0.6825980581 -3.2934873424 -1.7409875386 0 1.3315618214 1.8366040044 2.0207375678 0 1.4141673839 2.509262887 -2.2152725861 0 3.7084745981 1.1578695613 1.9626728246 0 3.7860039163 1.8226602828 -2.2831418033 0 -0.4679256129 -4.1854401604 2.3319590853 Gaussian 16 5-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C18H24ClN3O)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.66509999999977 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RSR/octanol/CONF10 #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point ipconazole_RSR CONF10 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 2154.9857275685 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 -0.0606685998 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 7.006776 0.000000 6.596664 2.964709 0.000000 6.822429 2.905688 1.361481 0.000000 8.140621 4.773749 2.191730 2.254207 0.000000 6.914845 1.434486 2.492055 3.093869 4.465191 0.000000 8.372921 2.521992 3.002505 3.692704 4.399835 1.579906 0.000000 6.821535 2.406790 3.862900 4.552976 5.919075 1.555632 2.479063 0.000000 9.042581 3.419448 4.445435 5.189683 5.908349 2.498042 1.555179 2.402953 0.000000 8.326218 3.068046 4.844537 5.467770 6.662564 2.422165 2.452419 1.534049 1.530203 0.000000 9.365272 2.877518 3.424247 3.642026 4.209334 2.653648 1.550336 3.789253 2.616096 3.546115 0.000000 5.956334 2.425871 1.461995 2.455572 3.620235 1.542537 2.573951 2.560800 3.691267 3.768534 3.565001 0.000000 6.073486 2.808503 4.699493 5.142494 6.859431 2.636600 3.885946 1.539046 3.817772 2.564069 4.997003 3.373056 0.000000 10.040148 3.078957 4.636194 4.573091 5.510415 3.370384 2.600887 4.193055 3.062102 3.600715 1.536834 4.609585 5.129435 0.000000 10.557660 4.389982 4.276128 4.623791 4.450125 3.947298 2.525868 4.976533 3.252483 4.558086 1.536229 4.619463 6.331469 2.514127 0.000000 4.563837 3.379378 4.575381 4.994138 6.748464 3.234437 4.714593 2.567953 4.966686 3.926793 5.837213 3.283843 1.510672 6.184164 7.173989 0.000000 7.445969 4.166925 1.342290 2.205741 1.328416 3.530986 3.535657 4.856261 4.963360 5.677912 3.793086 2.539204 5.873848 5.205967 4.165910 5.775500 0.000000 4.028672 3.452686 4.627476 4.691528 6.668084 3.770164 5.345369 3.579045 5.873067 4.908087 6.205887 3.647130 2.536392 6.480333 7.629082 1.398288 5.906816 0.000000 4.027040 4.497684 5.008811 5.674644 7.123707 3.991148 5.334231 3.219698 5.503578 4.597565 6.637061 3.676666 2.527956 7.189982 7.822794 1.400400 6.028597 2.400889 0.000000 2.734492 4.584883 5.093342 5.119322 6.959049 4.822087 6.390977 4.759140 7.042512 6.180599 7.247158 4.299257 3.823729 7.661805 8.612665 2.435611 6.268044 1.394690 2.786002 0.000000 2.735025 5.422002 5.444003 6.040369 7.399534 4.996776 6.379589 4.490761 6.732303 5.932757 7.621365 4.322978 3.817075 8.274795 8.784341 2.436511 6.382442 2.787413 1.392762 2.425464 0.000000 7.747379 4.087397 2.101479 1.324070 1.358253 4.185418 4.411695 5.698445 5.965367 6.488787 4.069616 3.503053 6.419529 5.104196 4.677697 6.285201 2.103217 5.980207 6.875964 6.295330 7.158519 0.000000 1.770688 5.437340 5.465902 5.769251 7.306193 5.330725 6.829300 5.110133 7.396768 6.594457 7.875233 4.582595 4.303071 8.464037 9.128299 2.793175 6.481832 2.396897 2.396045 1.389663 1.391533 6.870306 0.000000 8.370639 3.312421 2.731044 3.704177 3.889430 2.161258 1.093569 3.059483 2.159983 3.240333 2.122830 2.497153 4.522132 3.478332 2.553190 5.130344 2.897049 5.795209 5.509319 6.679453 6.428386 4.224758 6.943756 0.000000 6.631078 3.306581 3.985731 4.931272 6.005510 2.148835 2.845178 1.097161 2.676825 2.140144 4.341853 2.602705 2.155057 4.992323 5.314753 2.775633 4.802860 3.968114 2.915045 4.948687 4.141667 5.999456 4.997968 3.056572 0.000000 10.081786 4.046577 5.220719 5.831730 6.447299 3.382365 2.218539 3.374714 1.091182 2.198553 2.667014 4.644219 4.669397 2.755509 3.007944 5.920913 5.644501 6.768911 6.537620 7.988541 7.789498 6.493702 8.420795 2.837853 3.739918 0.000000 9.145986 4.252563 4.755732 5.712515 6.157334 3.085602 2.183168 2.803900 1.094574 2.156337 3.394274 3.946869 4.260767 4.066616 3.710137 5.278658 5.092000 6.327241 5.543631 7.400236 6.733459 6.423387 7.556947 2.273433 2.630981 1.754408 0.000000 8.683769 4.087548 5.786614 6.490937 7.632726 3.405207 3.419691 2.195361 2.205563 1.093467 4.551775 4.607953 2.904279 4.547617 5.413234 4.275347 6.578011 5.415073 4.755096 6.665752 6.134496 7.523330 6.950447 4.062799 2.457130 2.703640 2.431847 0.000000 8.685813 2.873800 5.204757 5.571101 6.969447 2.762580 2.863251 2.161838 2.173847 1.095805 3.536813 4.260389 2.747231 3.141466 4.687260 4.197955 6.134491 4.961963 5.122074 6.316811 6.443009 6.609865 6.933968 3.848677 3.046956 2.458084 3.053958 1.768579 0.000000 8.945335 2.710014 2.796832 2.723654 3.371798 2.747969 2.149987 4.158685 3.516592 4.262013 1.095579 3.309461 5.214471 2.139999 2.132275 5.818192 3.186709 5.963876 6.649282 6.876114 7.482402 3.050139 7.565172 2.513990 4.721299 3.724888 4.246658 5.324695 4.218210 0.000000 4.928834 2.637419 2.070207 2.694459 4.190461 2.178569 3.525742 2.848099 4.513244 4.267310 4.465095 1.088499 3.142551 5.329767 5.632018 2.608590 3.243322 2.738230 3.011453 3.235103 3.470488 3.866209 3.549744 3.569646 2.922376 5.490958 4.796399 5.030244 4.672395 4.121299 0.000000 6.095309 3.368961 2.063882 3.318561 3.925408 2.176057 2.813962 2.771589 3.694412 3.920615 4.033049 1.089497 3.749190 5.213083 4.829907 3.640382 2.648998 4.266186 3.648548 4.813239 4.267832 4.152968 4.794490 2.395140 2.368762 4.707845 3.635819 4.593375 4.643869 3.949131 1.773228 0.000000 6.535760 2.499133 4.958125 5.130139 7.035266 2.872760 4.086003 2.158844 4.093038 2.809459 4.904117 3.823443 1.091197 4.750785 6.341356 2.142130 6.203840 2.625241 3.413207 4.016226 4.574753 6.415412 4.793220 4.899175 3.054570 4.776006 4.760032 3.281301 2.548607 5.073999 3.587958 4.425124 0.000000 6.531699 3.814788 5.683871 6.209788 7.840217 3.532960 4.563787 2.134475 4.136940 2.724102 5.745033 4.301563 1.095771 5.785087 6.990832 2.134641 6.792160 3.290661 2.760033 4.482859 4.104376 7.470572 4.787746 5.182413 2.477590 4.922029 4.444551 2.629249 2.964857 6.101908 4.109681 4.493911 1.757648 0.000000 7.075800 0.969589 2.517243 2.097338 4.077992 1.974505 2.847803 3.250371 4.038427 3.939282 2.851407 2.479763 3.676521 3.205053 4.299469 3.993581 3.690198 3.819206 5.052401 4.753070 5.798887 3.235211 5.650365 3.467621 4.025732 4.605781 4.841521 4.989174 3.758327 2.319623 2.695177 3.521688 3.371663 4.722534 0.000000 10.750740 3.816178 5.155691 4.869205 5.667535 4.282608 3.532220 5.232873 4.110967 4.691216 2.169388 5.378149 6.099688 1.095072 2.763501 7.081287 5.614277 7.231013 8.132247 8.358092 9.154816 5.187450 9.236202 4.279310 6.038406 3.711624 5.071182 5.626658 4.171575 2.433770 6.076114 6.039589 5.634195 6.796864 3.717756 0.000000 9.410013 2.417679 4.610044 4.426434 5.781648 3.077839 2.838992 3.777835 3.271605 3.329201 2.191098 4.409807 4.432863 1.089704 3.479121 5.486241 5.428787 5.683008 6.616348 6.908894 7.700853 5.176375 7.807988 3.854618 4.729316 3.181115 4.351310 4.295755 2.655024 2.532810 4.940260 5.147181 3.890313 5.118050 2.676749 1.768598 0.000000 10.695313 3.815667 5.447988 5.550793 6.374232 3.897550 2.934476 4.390403 2.831318 3.429418 2.188516 5.249602 5.377900 1.094437 2.749012 6.600510 5.960807 7.067416 7.548544 8.318248 8.732883 6.095003 9.056265 3.799918 5.132064 2.176190 3.791246 4.196546 2.961443 3.063396 6.008071 5.707608 5.048391 5.851234 4.127158 1.760696 1.769543 0.000000 11.104795 4.918319 5.074340 5.557253 5.425185 4.346266 2.793597 5.077063 2.960714 4.374396 2.184778 5.176305 6.484545 2.812040 1.095655 7.474843 4.992286 8.088232 8.070243 9.147915 9.129685 5.711513 9.606570 2.860759 5.352420 2.445791 3.293813 5.066057 4.556097 3.058354 6.204151 5.252020 6.542691 6.992761 5.014978 3.193603 3.802476 2.601914 0.000000 11.311700 4.979766 4.917283 5.012101 4.745369 4.786499 3.488569 5.894286 4.225314 5.443458 2.181033 5.447466 7.162229 2.719621 1.094820 8.001845 4.752838 8.332101 8.738555 9.305029 9.672239 4.875428 9.914677 3.589182 6.322685 3.842943 4.758863 6.318911 5.411760 2.488964 6.409221 5.764145 7.049134 7.858201 4.757392 2.515926 3.745708 3.012134 1.766904 0.000000 10.345616 4.769674 3.934488 4.457674 3.816061 4.122232 2.771438 5.222327 3.665434 5.032488 2.189039 4.438661 6.636628 3.478765 1.094691 7.308155 3.513375 7.774863 7.800622 8.630956 8.652288 4.339677 9.020924 2.347193 5.371199 3.646981 3.871109 5.863233 5.346070 2.470259 5.493939 4.487132 6.786405 7.326094 4.594113 3.743734 4.341485 3.787037 1.770324 1.768912 0.000000 7.705664 4.794119 2.129299 3.233269 2.156216 3.874550 3.687936 4.987709 4.919957 5.754085 4.182796 2.870142 6.129079 5.682083 4.318489 6.056178 1.078717 6.389885 6.102882 6.741173 6.465214 3.160353 6.761295 2.798330 4.713631 5.627416 4.814860 6.540197 6.371974 3.817465 3.652754 2.545783 6.610335 6.938134 4.483979 6.179507 5.994732 6.288959 4.979430 5.026926 3.505595 0.000000 4.876281 3.049358 4.723537 4.523541 6.670362 3.769325 5.294206 3.764334 5.873544 4.900788 5.920417 3.917506 2.740771 5.989723 7.413608 2.150963 6.056724 1.084139 3.386911 2.141945 3.871464 5.812486 3.376479 5.892766 4.406581 6.653280 6.495395 5.510999 4.723075 5.634595 3.142091 4.726279 2.382944 3.572744 3.365373 6.647454 5.097688 6.627269 7.912359 8.009820 7.678051 6.672725 0.000000 4.874380 4.920705 5.386112 6.229340 7.477508 4.165800 5.284529 3.138687 5.203398 4.334769 6.714021 3.978833 2.728458 7.302103 7.776740 2.154966 6.280822 3.388359 1.085284 3.871242 2.139412 7.384473 3.376201 5.392696 2.553145 6.233912 5.065881 4.290211 5.022912 6.880188 3.571799 3.702308 3.766091 2.648571 5.564457 8.309940 6.825099 7.522549 7.889678 8.760079 7.736605 6.188157 4.289881 0.000000 2.873333 5.053117 5.519418 5.298119 7.191143 5.504526 7.061433 5.623758 7.830038 7.002982 7.747314 4.960434 4.693001 8.102005 9.134020 3.416579 6.679719 2.158087 3.869096 1.083096 3.405881 6.391264 2.152751 7.372695 5.907942 8.730506 8.264902 7.558136 7.030584 7.257918 3.898654 5.584512 4.698968 5.399311 5.064947 8.690393 7.313483 8.840777 9.752230 9.734755 9.164986 7.267269 2.472603 4.954325 0.000000 2.872918 6.357407 6.088924 6.807933 7.937932 5.777742 7.047338 5.220584 7.334013 6.614542 8.363702 5.001556 4.684281 9.111364 9.424006 3.418266 6.874769 3.870530 2.157398 3.405391 1.083129 7.842688 2.154133 6.970813 4.683163 8.409084 7.187576 6.715456 7.232572 8.256965 4.246510 4.739148 5.530832 4.836524 6.727227 10.016013 8.604686 9.526264 9.726408 10.354338 9.205752 6.814492 4.954580 2.470149 4.298244 0.000000 8.320485 4.711259 3.141964 2.104435 2.153758 5.047908 5.265592 6.569323 6.810319 7.303983 4.691813 4.487070 7.191086 5.526625 5.258403 7.049856 3.146397 6.586485 7.730296 6.850280 7.965438 1.079385 7.536428 5.175210 6.962007 7.248778 7.349281 8.366133 7.303722 3.609235 4.750257 5.204131 7.061719 8.264048 3.776200 5.412362 5.576603 6.568915 6.335526 5.249030 5.007774 4.174992 6.292855 8.308949 6.791881 8.688633 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3810495 0.1497135 0.1205432 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= 1.02D-06 NBF= 1121 NBsUse= 1118 1.00D-06 EigRej= 9.29D-07 NBFU= 1118 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= 1246 1246 1246 1246 1246 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1400.41081344915 -1400.46872048534 -0.057907036191 -1400.46866510009 0.000055385252 -1400.46899781835 -0.000332718263 -1400.46902908275 -0.000031264394 -1400.46903295394 -0.000003871193 -1400.46903333515 -0.000000381213 -1400.46903336142 -0.000000026263 -1400.46903336623 -0.000000004813 -1400.46903336637 -0.000000000145 -1400.46903336621 0.000000000167 -1400.46903336637 -0.000000000166 -1400.46903337 12 1.394823934131e+03 -7.588623662953e+03 2.638411627197e+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. PT54184.900S Sun Sep 5 13:27:01 2021 GINC-CIBELES2-325 PAULAPLA 05-Sep-2021 0 Single Point ipconazole_RSR CONF10 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1400.4690334 RMSD=3.872e-09 Dipole=-1.0527144,0.8494448,-1.4253513 Quadrupole=-8.2758062,-6.0331832,14.3089894,-3.5677721,1.8281989,-2.1032351 PG=C01[X(C18H24Cl1N3O1)] 0 5.5721737156 0.9398872573 -0.2133671949 0 -1.2387123211 0.3515128939 1.3230433798 0 -0.2739685158 -2.1098251975 -0.0188150159 0 -0.1987068997 -2.3616723106 1.3170509618 0 -0.6844053401 -4.2526158669 0.1901615353 0 -1.2976754805 0.1608949882 -0.0974980871 0 -2.6817990451 -0.412534814 -0.5989804466 0 -1.1988838571 1.5681015841 -0.7532423425 0 -3.4049053937 0.7795614375 -1.2878966428 0 -2.6603483628 2.030203509 -0.815614537 0 -3.5292329888 -1.1619764135 0.4610828217 0 -0.1307635693 -0.7488982366 -0.533402932 0 -0.271300682 2.5893759339 -0.0711492619 0 -4.2541945698 -0.2536418965 1.4666759389 0 -4.544427588 -2.0797164272 -0.2368654547 0 1.1941445945 2.2230231786 -0.0907644284 0 -0.5686618157 -3.2463614546 -0.6693405549 0 1.8645015702 1.8449677684 1.0766701814 0 1.9084297697 2.2140601216 -1.2952714662 0 3.2032172198 1.4546074156 1.0517620837 0 3.2452592166 1.8264597508 -1.3446591612 0 -0.4528946356 -3.6590804042 1.3897326548 0 3.8757008336 1.4447724317 -0.1643109468 0 -2.4493675893 -1.1559712575 -1.3665551042 0 -0.8526952695 1.4168830104 -1.7833143342 0 -4.4727125244 0.8109620213 -1.0654568427 0 -3.3112381205 0.6904057822 -2.3748046278 0 -2.7947852124 2.8906134945 -1.4768944189 0 -2.9934539802 2.3232094401 0.1863724073 0 -2.8497321112 -1.8076310131 1.0282716112 0 0.8172232083 -0.3569963096 -0.1693105689 0 -0.0914374124 -0.8202577529 -1.6198487534 0 -0.6005743123 2.7400982789 0.9582066242 0 -0.4061682412 3.5434254806 -0.5929861572 0 -1.0713210951 -0.5037946609 1.7479349135 0 -4.7392947299 -0.862794308 2.2366067398 0 -3.5691431253 0.4344700567 1.9613088636 0 -5.0389864369 0.3346412163 0.9810654225 0 -5.2422562796 -1.5007697499 -0.8519389085 0 -5.1356310559 -2.6367946836 0.497145891 0 -4.0476133958 -2.806769116 -0.8871867723 0 -0.6825980581 -3.2934873424 -1.7409875386 0 1.3315618214 1.8366040044 2.0207375678 0 1.4141673839 2.509262887 -2.2152725861 0 3.7084745981 1.1578695613 1.9626728246 0 3.7860039163 1.8226602828 -2.2831418033 0 -0.4679256129 -4.1854401604 2.3319590853