Gaussian 16 GINC-CIBELES2-323 PAULAPLA Optimization ipconazole_RSR CONF242 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-2616936/Gau-16647.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2616936/" chk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RSR/octanol/CONF242/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization ipconazole_RSR CONF242 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 1.412 0.9639 1.3356 1.4441 1.335 1.309 1.3112 1.3467 1.5429 1.5394 1.5407 1.549 1.5402 1.0952 1.5249 1.5281 1.0953 1.5326 1.0898 1.0911 1.0908 1.0934 1.5281 1.5277 1.0965 1.0912 1.0918 1.5027 1.0939 1.0933 1.0919 1.0922 1.0875 1.0932 1.0921 1.0923 1.3938 1.3911 1.0789 1.3859 1.084 1.3881 1.0834 1.3866 1.0818 1.3847 1.0817 1.0792 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 6 4 4 12 3 17 2 2 2 7 7 8 6 6 6 9 9 11 6 6 6 10 10 13 7 7 7 10 10 26 8 8 8 9 9 28 7 7 7 14 14 15 3 3 3 6 6 31 8 8 8 16 16 33 11 11 11 36 36 37 11 11 11 39 39 40 13 13 18 3 3 5 16 16 20 16 16 21 18 18 23 19 19 23 4 4 5 1 1 20 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 35 12 17 17 22 22 7 8 12 8 12 12 9 11 24 11 24 24 10 13 25 13 25 25 10 26 27 26 27 27 9 28 29 28 29 29 14 15 30 15 30 30 6 31 32 31 32 32 16 33 34 33 34 34 36 37 38 37 38 38 39 40 41 40 41 41 18 19 19 5 42 42 20 43 43 21 44 44 23 45 45 23 46 46 5 47 47 20 21 21 109.2983 121.7353 109.5638 128.7006 102.8242 102.5159 108.8322 111.2424 106.2502 102.7515 113.1065 114.6433 105.6827 116.4541 105.1498 116.1663 106.4858 105.9689 102.6623 115.1416 107.6464 115.0379 107.9215 107.9977 106.0967 112.8093 109.943 111.3303 110.4125 106.3004 104.1511 112.5747 109.9444 112.6917 110.5282 106.9864 115.3264 109.8038 107.7098 109.1445 107.4409 107.0746 115.5394 107.591 107.0236 109.4001 110.1748 106.7219 111.8056 109.8393 110.2027 108.7488 109.1496 106.9618 111.7364 109.9242 112.9949 106.5467 107.7663 107.58 111.3538 111.2801 111.8983 107.2167 107.4604 107.3917 120.3026 121.515 118.1629 110.301 123.0415 126.6536 121.3687 119.4755 119.1557 121.3631 119.868 118.7686 119.0958 120.247 120.6571 119.1065 120.1882 120.7051 114.7942 121.8 123.4037 119.539 119.5579 120.9028 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -178.1824 -65.6761 59.7241 -179.5307 0.2718 83.1274 -154.3465 -39.9691 -96.6341 25.892 140.2694 -0.147 179.1758 179.6377 -1.0395 -0.3186 -179.8084 -0.0447 -179.3371 0.235 179.7156 90.1035 -40.536 -157.4773 -27.9094 -158.5489 84.5098 -152.059 77.3014 -39.6399 -74.0782 51.6968 172.1919 42.2209 167.9959 -71.509 165.3483 -68.8767 51.6184 -175.9617 62.4791 -54.5459 64.7029 -56.8563 -173.8813 -52.6685 -174.2277 68.7473 3.3366 -118.8083 122.7345 134.1415 11.9966 -106.4606 -108.1433 129.7117 11.2546 82.5216 -153.6954 -37.4264 -42.9905 80.7925 -162.9385 -160.9903 -37.2073 79.0617 -40.4491 -162.8391 77.9889 -166.2914 71.3186 -47.8535 73.0791 -49.3108 -168.4829 172.491 51.6682 -65.9281 -68.3992 170.778 53.1816 52.1884 -68.6343 173.7693 22.8938 145.2068 -95.1434 145.9759 -91.7111 27.9387 -96.1959 26.1171 145.7669 71.9058 -170.019 -49.8323 -52.2234 65.8517 -173.9615 -167.9988 -49.9237 70.2631 -60.3778 -179.9377 59.9116 66.9437 -52.6161 -172.7668 -177.0464 63.3937 -56.757 -77.7836 100.5795 43.6711 -137.9658 160.0302 -21.6067 178.527 -1.5772 0.1099 -179.9944 -178.4257 1.7702 -0.0288 -179.8328 -0.1342 179.7229 179.9697 -0.1732 -0.0258 -179.8777 179.7804 -0.0716 179.8953 0.077 0.0388 -179.7795 -179.8168 0.0015 0.0344 179.8527 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2115.9365077518 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= 1.09D-06 NBF= 658 NBsUse= 656 1.00D-06 EigRej= 9.09D-07 NBFU= 656 Berny optimization. local minimum Step number 38 out of a maximum of 282 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00060 0.00110 0.00363 0.00393 0.00442 0.00478 0.00702 0.00738 0.01016 0.01030 0.01650 0.01735 0.02070 0.02189 0.02233 0.02254 0.02258 0.02266 0.02276 0.02295 0.02333 0.02390 0.02639 0.02702 0.03395 0.03566 0.03863 0.04064 0.04315 0.04395 0.04664 0.04770 0.05003 0.05083 0.05191 0.05278 0.05373 0.05433 0.05462 0.05516 0.05558 0.05598 0.05688 0.05850 0.06029 0.06306 0.07046 0.07133 0.07328 0.07539 0.08793 0.09261 0.10040 0.10339 0.12010 0.12810 0.13238 0.15007 0.15424 0.15784 0.15899 0.15911 0.15953 0.15998 0.16004 0.16010 0.16024 0.16049 0.16110 0.16157 0.16969 0.17486 0.17800 0.18363 0.19230 0.20305 0.21229 0.21495 0.22041 0.23275 0.23808 0.24543 0.24632 0.25000 0.25444 0.26157 0.26320 0.26919 0.27771 0.28725 0.29151 0.29583 0.29802 0.30128 0.30426 0.31777 0.33344 0.33480 0.34118 0.34340 0.34433 0.34459 0.34482 0.34546 0.34563 0.34572 0.34595 0.34623 0.34673 0.34716 0.34737 0.34869 0.34926 0.35447 0.35588 0.35629 0.35784 0.35803 0.36042 0.36178 0.36560 0.41455 0.41855 0.43117 0.43600 0.47124 0.47555 0.48068 0.48883 0.49554 0.52839 0.54756 0.55013 0.59688 0.63003 -3.82830235e-10 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 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0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 0.00002 0.00002 0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00000 -0.00002 0.00001 0.00002 0.00001 0.00002 3.34679 2.72081 1.82436 2.57058 2.75515 2.54147 2.49813 2.50637 2.57238 2.91897 2.92504 2.91371 2.91969 2.91971 2.07238 2.92266 2.90453 2.06674 2.93363 2.06257 2.06297 2.06312 2.06599 2.90153 2.90593 2.07384 2.05970 2.06140 2.85654 2.06846 2.06808 2.06803 2.06975 2.05909 2.06919 2.06855 2.06917 2.64695 2.64158 2.03835 2.63155 2.05045 2.63656 2.05001 2.62976 2.04680 2.62565 2.04683 2.03997 1.90086 2.12627 1.90941 2.24693 1.79535 1.79538 1.89631 1.93603 1.85012 1.76968 2.00067 2.01028 1.80294 2.07929 1.81323 2.04591 1.85918 1.84041 1.80746 2.01823 1.85752 1.99988 1.89768 1.87585 1.84058 1.92888 1.94037 1.92317 1.96069 1.87112 1.85108 1.93717 1.91878 1.96329 1.92846 1.86584 2.02188 1.91267 1.86480 1.91663 1.87418 1.86653 2.00407 1.87954 1.87269 1.90168 1.91919 1.88282 1.95189 1.91059 1.91617 1.90054 1.90573 1.87735 1.94563 1.91522 1.95602 1.87187 1.88367 1.88854 1.93875 1.93378 1.94858 1.87653 1.88128 1.88207 2.09818 2.12023 2.06424 1.92529 2.14184 2.21605 2.11779 2.08621 2.07919 2.11788 2.08920 2.07611 2.07368 2.10620 2.10331 2.07348 2.10556 2.10414 1.99936 2.12752 2.15629 2.08117 2.08272 2.11929 -2.96756 -1.03672 1.15719 -3.10850 -0.00041 1.51740 -2.64432 -0.62148 -1.58368 0.53778 2.56062 0.00064 3.14065 3.10574 -0.03744 0.00005 -3.13499 -0.00056 -3.14049 0.00032 3.13523 1.27777 -1.02711 -3.06688 -0.76267 -3.06755 1.17586 -2.93982 1.03849 -1.00129 -1.27925 0.92315 3.00468 0.73199 2.93439 -1.26727 2.90265 -1.17813 0.90340 3.11937 1.01001 -1.05020 1.02787 -1.08149 3.14149 -1.01611 -3.12547 1.09751 0.50203 -1.57606 2.63145 2.82635 0.74826 -1.32741 -1.40236 2.80274 0.72707 1.20606 -2.89719 -0.88084 -0.98707 1.19287 -3.07397 -3.05165 -0.87172 1.14463 -0.42548 -2.56288 1.65964 -2.63950 1.50629 -0.55437 1.54481 -0.59258 -2.65324 3.04724 0.93937 -1.11772 -1.13513 3.04018 0.98309 0.97580 -1.13206 3.09403 -0.04651 2.07422 -2.12528 2.03537 -2.12709 -0.04340 -2.16277 -0.04204 2.04164 1.07731 -3.13478 -1.03619 -1.10059 0.97051 3.06910 -3.12409 -1.05300 1.04559 -1.15967 3.03891 0.94082 1.07994 -1.00466 -3.10276 3.10827 1.02367 -1.07442 -1.31834 1.78758 0.79536 -2.38191 2.84060 -0.33667 3.10633 -0.03482 -0.00072 3.14132 -3.10514 0.03613 0.00144 -3.14047 -0.00170 3.13786 3.13945 -0.00418 0.00027 -3.14076 -3.14101 0.00115 -3.14051 0.00349 0.00312 -3.13606 3.14121 -0.00279 -0.00094 3.13824 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.000211 0.000049 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.899134e-10 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 1.771 1.4398 0.9654 1.3603 1.458 1.3449 1.322 1.3263 1.3612 1.5447 1.5479 1.5419 1.545 1.545 1.0967 1.5466 1.537 1.0937 1.5524 1.0915 1.0917 1.0918 1.0933 1.5354 1.5378 1.0974 1.0899 1.0908 1.5116 1.0946 1.0944 1.0944 1.0953 1.0896 1.095 1.0946 1.095 1.4007 1.3979 1.0786 1.3926 1.0851 1.3952 1.0848 1.3916 1.0831 1.3894 1.0831 1.0795 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 108.9114 121.826 109.4008 128.7401 102.8657 102.8674 108.6511 110.9262 106.0037 101.395 114.6302 115.1806 103.3005 119.1345 103.8913 117.2221 106.5231 105.4478 103.5602 115.6365 106.4286 114.5849 108.7286 107.4776 105.4576 110.5167 111.1753 110.1895 112.3395 107.2068 106.0587 110.9923 109.9385 112.4881 110.493 106.9043 115.8453 109.5876 106.8453 109.8147 107.3824 106.9446 114.8248 107.69 107.2973 108.9583 109.961 107.8774 111.8339 109.4692 109.7885 108.8935 109.1899 107.5647 111.4766 109.7339 112.0722 107.2501 107.9264 108.2055 111.0824 110.7977 111.6456 107.5173 107.7893 107.8343 120.2168 121.4803 118.2724 110.3112 122.7184 126.9703 121.3402 119.5307 119.1291 121.3456 119.7025 118.9519 118.8133 120.676 120.5106 118.8021 120.6398 120.5582 114.5549 121.898 123.546 119.2426 119.3311 121.4262 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -170.0303 -59.4012 66.3001 -178.1042 -0.0226 86.9383 -151.5101 -35.6099 -90.7416 30.81 146.7102 0.0365 179.9458 177.9466 -2.144 0.002 -179.6215 -0.0327 -179.9372 0.019 179.6355 73.2098 -58.8495 -175.7201 -43.6989 -175.7582 67.3712 -168.4403 59.5004 -57.3702 -73.2952 52.8937 172.156 41.9404 168.1293 -72.6084 166.3108 -67.5003 51.762 178.7267 57.8686 -60.1721 58.8922 -61.9659 179.9934 -58.2192 -179.0773 62.882 28.765 -90.3006 150.7728 161.9379 42.8723 -76.0543 -80.3492 160.5852 41.6585 69.1008 -165.9984 -50.4699 -56.555 68.3458 -176.1258 -174.8472 -49.9464 65.582 -24.3785 -146.8426 95.091 -151.2329 86.303 -31.7635 88.5118 -33.9523 -152.0188 174.5926 53.8203 -64.043 -65.0389 174.1887 56.3254 55.9079 -64.8645 177.2722 -2.6654 118.8436 -121.7707 116.6177 -121.8733 -2.4877 -123.9187 -2.4097 116.9759 61.7231 -179.612 -59.3716 -63.0608 55.6041 175.8444 -178.9993 -60.3344 59.9059 -66.445 174.1159 53.9041 61.875 -57.564 -177.7759 178.0898 58.6508 -61.5611 -75.5355 102.4206 45.571 -136.473 162.755 -19.2889 177.9788 -1.9956 -0.042 179.9836 -177.911 2.0712 0.0835 -179.9343 -0.0972 179.786 179.8772 -0.2396 0.0157 -179.9522 -179.9667 0.0655 -179.9376 0.2012 0.1791 -179.6821 179.9778 -0.1612 -0.0544 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0581227587 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.66509999999977 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.843935 0.000000 8.582050 3.688398 0.000000 7.621100 4.446581 1.335565 0.000000 9.188792 5.756471 2.171631 2.237297 0.000000 8.237369 1.411990 2.525335 3.278003 4.476506 0.000000 8.890957 2.404274 3.130032 4.054289 4.557544 1.542852 0.000000 6.718668 2.436929 3.051732 3.198120 4.738652 1.539421 2.408047 0.000000 8.098585 3.140194 4.235891 4.831109 5.471766 2.464101 1.548996 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1.090844 2.980020 4.850052 5.578742 4.318719 3.301005 4.725532 5.504850 6.110718 6.739440 3.806940 6.975797 3.723581 3.116976 5.050196 5.467553 5.061763 4.689616 3.834208 1.762925 0.000000 6.521173 3.232360 3.448788 3.170116 5.305967 2.815121 4.219503 2.163797 4.570016 3.522692 5.470969 2.903763 1.094584 6.051260 6.690604 2.134163 4.766097 2.718933 3.320134 4.071435 4.501241 4.441071 4.779547 4.378749 2.492581 5.100075 5.421514 4.025134 3.695262 5.468053 3.881903 2.327345 0.000000 6.530939 2.719315 4.608082 4.651629 6.564110 2.896868 4.132324 2.167723 3.980099 2.817757 5.374881 3.700283 1.094382 5.601681 6.613426 2.137800 5.839707 3.400016 2.632549 4.562590 4.020017 5.884512 4.788060 4.627459 3.048651 4.206220 4.919366 3.469905 2.473653 5.665370 4.502806 3.353495 1.766009 0.000000 8.608612 0.965409 3.953827 4.582483 6.109996 1.976367 3.264429 2.625940 3.673985 3.354821 3.992647 2.585603 2.611394 3.943961 5.458612 4.080459 5.052203 5.110891 4.756666 6.425480 6.147051 5.804708 6.845503 4.044344 3.562360 3.663655 4.756406 4.373086 3.221399 4.114955 2.925624 2.410681 2.711251 2.168160 0.000000 11.014502 3.363418 5.675086 6.802425 7.054209 3.761185 2.905017 4.756363 2.928474 4.234257 2.187580 4.768455 5.877313 1.094353 2.798875 7.033886 5.878426 7.948341 7.467754 9.097191 8.678054 7.489521 9.406856 3.837332 5.393327 2.226663 3.375254 5.081817 4.359259 3.064660 4.471917 5.531117 6.377033 5.661698 4.263917 0.000000 12.251772 4.012431 5.608160 6.903807 6.806709 4.316534 3.537440 5.643982 4.203565 5.511289 2.166282 4.793177 6.769811 1.095265 2.712683 8.070852 5.563416 8.857661 8.714159 10.100659 9.975740 7.467677 10.591669 4.279178 6.137415 3.792065 4.613480 6.384963 5.790330 2.465284 4.134121 5.603535 7.022171 6.648822 4.876316 1.762978 0.000000 11.043871 2.390151 4.849584 6.044459 6.517085 3.094528 2.894582 4.435369 3.534903 4.475436 2.191384 3.701705 5.317586 1.089625 3.479719 6.695928 5.226635 7.606821 7.311256 8.890605 8.638690 6.873837 9.331912 3.877021 5.134258 3.085268 4.315738 5.493790 4.582878 2.494241 3.190895 4.306679 5.552737 5.059970 3.180398 1.766053 1.769917 0.000000 10.859003 4.800534 5.438466 6.460122 6.026561 4.337569 2.823931 5.037769 2.922573 4.444737 2.185178 5.193322 6.513783 2.784214 1.094970 7.397571 5.152979 7.938551 7.981187 8.940385 8.979873 6.711528 9.404706 3.014471 5.171756 3.002119 2.535791 4.860016 5.070633 3.059227 5.058733 6.212948 7.020995 6.712644 5.753001 2.622580 3.076105 3.805619 0.000000 12.111035 5.216112 5.368237 6.569605 5.781437 4.797719 3.479154 5.865756 4.209243 5.668040 2.181343 5.184560 7.293011 2.745073 1.094630 8.364988 4.821324 8.838411 9.129451 9.956359 10.219573 6.714318 10.581367 3.601774 5.946601 4.283245 4.085830 6.220724 6.318399 2.465186 4.723009 6.231844 7.570883 7.512786 6.153300 3.130030 2.484885 3.740435 1.765986 0.000000 10.732831 4.994459 4.355064 5.356330 4.477600 4.132429 2.731085 4.882733 3.491867 4.759134 2.192211 4.531466 6.389623 3.481744 1.094958 7.270406 3.736886 7.542072 8.113448 8.572723 9.085488 5.352801 9.276864 2.349801 4.697824 4.003964 3.188420 5.103199 5.627568 2.496913 4.402773 5.618688 6.680829 6.829441 5.878435 3.814303 3.722759 4.343833 1.769318 1.769551 0.000000 10.554268 4.681161 2.130820 3.234474 2.154844 3.633544 3.344234 4.596989 4.812680 5.427816 3.194924 2.849813 5.708816 4.514387 3.602284 6.752122 1.078647 6.771619 7.962036 7.967184 9.011899 3.159280 8.995292 2.806135 4.214616 5.488242 5.084798 5.928974 6.308700 2.393553 2.622046 3.761458 5.461449 6.326674 5.230131 5.362664 4.803808 4.747983 4.588638 3.962337 3.130166 0.000000 4.876983 5.331784 4.090680 3.088201 4.986383 4.378921 5.266993 3.199216 5.440111 4.249916 6.695829 4.433708 2.720762 7.668256 7.510952 2.153497 5.078552 1.085051 3.388101 2.141868 3.872466 3.804707 3.378171 4.910862 2.627100 6.289971 5.888604 4.086723 4.747186 6.731123 5.516963 4.195498 2.573447 3.744493 5.085054 7.921748 8.635575 7.459438 7.774141 8.494589 7.152199 6.028696 0.000000 4.876679 4.807063 6.540011 6.324451 8.185630 4.866330 5.689048 3.644716 4.935540 3.474807 7.066549 5.890003 2.747043 7.285844 8.035049 2.152589 7.675307 3.389481 1.084821 3.872216 2.142144 7.386907 3.376656 6.062494 4.261666 5.124494 5.574407 3.507083 2.827138 7.583663 6.762467 5.646590 3.623760 2.403690 4.433778 7.041628 8.375188 6.916140 7.855392 9.031459 8.196729 8.229550 4.290459 0.000000 2.872670 7.519215 6.449062 5.365898 6.923375 6.624404 7.306981 5.230189 7.122812 5.792330 8.807045 6.872588 4.681385 9.785670 9.425077 3.417086 7.268465 2.156709 3.870545 1.083120 3.405363 5.733177 2.154117 6.883810 4.673036 7.965355 7.345797 5.227501 6.153551 8.976679 7.958768 6.656288 4.790113 5.515512 7.263789 9.874637 10.790449 9.656155 9.513815 10.466539 8.985951 8.232577 2.473384 4.955314 0.000000 2.873449 7.154734 8.225330 7.700465 9.493240 6.955215 7.615021 5.512831 6.741772 5.246514 9.090190 7.891589 4.696230 9.486135 9.845699 3.416307 9.272556 3.870564 2.158728 3.406041 1.083134 8.544842 2.152668 7.746566 5.753085 7.076716 7.092691 4.784181 4.824311 9.631533 8.868109 7.655498 5.428328 4.707410 6.822165 9.179762 10.580501 9.240256 9.577273 10.904700 9.836243 9.958752 4.955590 2.472409 4.298211 0.000000 8.144851 6.577600 3.138240 2.102627 2.154625 5.263216 5.649704 5.021080 6.557408 6.188450 6.521900 4.489002 5.441797 7.886629 6.965517 5.663516 3.143988 4.829541 6.996898 5.592842 7.561351 1.079506 6.935732 4.814032 4.065966 7.553575 6.761893 6.163001 7.092747 6.099800 5.174966 4.666891 4.957320 6.477041 6.660038 8.485701 8.525118 7.915979 7.607346 7.682653 6.234641 4.173343 3.787696 7.755644 5.352616 8.632611 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3929314 0.1220537 0.1047766 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 671 671 671 671 671 MxSgAt= 47 MxSgA2= 47. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2097.8099546802 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 -0.0574708793 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 2102.0257154652 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 -0.0579171259 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 2100.8568806922 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 -0.0578933948 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 2100.8569645919 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 -0.0578588051 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 2102.4382267855 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 -0.0579817257 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 2102.3872433674 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 -0.0579994658 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 2101.5198788005 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 -0.0581029330 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 2100.3764264642 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 -0.0579318779 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 2100.7375058773 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 -0.0578712681 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 2100.7086236188 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 -0.0580687152 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 2101.4311696831 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 -0.0580817058 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 2102.0739571966 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 -0.0582732559 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 2101.5302113482 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 -0.0580918664 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 2101.3431461608 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 -0.0581827382 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 2101.6229678246 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 -0.0583814798 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 2101.1408105203 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 -0.0581865189 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 2101.0184396616 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 -0.0581314257 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 2101.0789981703 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 -0.0582517183 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 2101.3449401297 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 -0.0581794985 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 2101.1141970815 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 -0.0581935133 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 2101.0930290166 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 -0.0582236586 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 2101.0834350137 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 -0.0582405193 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 2100.6587996419 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 -0.0581618734 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 2100.8478673264 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 -0.0581981285 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 2100.9512400259 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 -0.0582214020 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 2100.9129849105 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 -0.0582034735 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 2101.0087141100 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 -0.0582082835 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 2100.9583581770 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 -0.0582194219 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 2100.9804290807 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 -0.0582086366 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 2101.0136789027 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 -0.0582109698 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 2100.9609247345 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 -0.0582192756 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 2101.0324809336 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 -0.0582100630 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 2100.9584840791 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 -0.0582194006 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 2101.0409882621 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 -0.0582108567 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 2101.0182852283 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 -0.0582091137 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 2100.9586058967 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 -0.0582193872 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 2101.0083214224 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 -0.0582086785 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= 656 1.00D-06 EigRej= 9.95D-07 NBFU= 656 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 671 671 671 671 671 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1399.75291077401 -1400.01385052874 -0.260939754728 -1400.36768157244 -0.353831043702 -1400.38731050180 -0.019628929361 -1400.39831566751 -0.011005165716 -1400.39877618045 -0.000460512931 -1400.39883631471 -0.000060134260 -1400.39883980416 -0.000003489450 -1400.39884005027 -0.000000246119 -1400.39884009866 -0.000000048381 -1400.39884010057 -0.000000001919 -1400.39884010123 -0.000000000660 -1400.39884010114 0.000000000095 -1400.39884010107 0.000000000069 -1400.39884010 14 1.395725233754e+03 -7.510720747514e+03 2.598724682146e+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. 1.42125602e+00 -7.58575293e-01 1.13581107e+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 0.012991169 0.004955896 -0.006829716 -0.006993576 0.007310770 0.010234438 -0.010184573 0.003817559 0.004697275 0.015246467 0.008792987 0.006827461 0.001360968 -0.011612347 -0.010890404 0.004410342 -0.007789653 -0.007663729 -0.001377976 -0.003280755 -0.003228163 0.003411994 -0.000182843 -0.000491972 -0.002066639 0.002902251 -0.004870094 0.001348479 0.004772376 -0.002460578 -0.001287407 -0.002343334 0.001574538 -0.004211929 0.000103365 0.007605668 0.001094742 -0.000482578 0.004299747 -0.002552435 0.003698847 0.001981878 -0.002283811 -0.002687690 -0.003253933 -0.000821961 -0.000369669 0.001870205 -0.017385727 -0.002666829 -0.000438449 -0.000625662 -0.005287807 0.000313022 -0.002833177 0.003616381 0.001611590 0.002717349 -0.003965708 -0.001546315 -0.000000497 0.005100902 0.000023753 0.015605856 -0.005753845 -0.005463587 -0.006591788 -0.002516121 0.003296245 0.000181972 0.000545146 0.001417765 -0.000722778 -0.000501760 0.000717970 -0.000285430 0.000099698 0.000338372 0.000388928 -0.000664486 -0.001229501 0.001152250 0.000134230 -0.000347797 -0.000403041 0.000146872 0.001550402 0.001001432 0.000082635 0.000867520 -0.000576512 0.000874538 -0.000973221 0.000660726 0.001639912 -0.000227987 -0.000217808 -0.000973885 -0.000062061 -0.001360349 0.000588567 -0.000197266 0.000507732 0.000736535 0.001553085 0.000074242 0.000594054 -0.001691659 -0.001893472 -0.000895815 0.000638497 0.001768227 0.000179863 0.001383979 0.000631513 0.001500631 -0.001149219 -0.001987994 0.000036270 0.000653853 0.001191788 -0.001565169 -0.000205375 -0.000186913 0.000727654 0.000362405 -0.000343797 -0.000655887 0.000064656 -0.001046414 0.000474085 0.000444483 0.001154929 -0.000238851 -0.000573590 0.000795558 0.001050991 -0.000391208 0.000545004 -0.000047986 -0.000142980 0.017385727 0.004153545 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1400.40212696006 -1400.40314156157 -0.001014601506 -1400.40314793918 -0.000006377615 -1400.40315107091 -0.000003131728 -1400.40315186911 -0.000000798203 -1400.40315194743 -0.000000078317 -1400.40315195256 -0.000000005130 -1400.40315195304 -0.000000000484 -1400.40315195316 -0.000000000118 -1400.40315195318 -0.000000000024 -1400.40315195307 0.000000000117 -1400.40315195 11 1.395094974599e+03 -7.480256953381e+03 2.583814436638e+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) PT466901.900S Sun Sep 5 14:25:54 2021 1.25115562e+00 -8.87371085e-01 1.11105973e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1400.403152 3.838E-9 1.747E-6 -4.9846615,-2.9296037,7.9142652,-2.8888695,0.7363751,-1.6680674 C01 [X(C18H24Cl1N3O1)] -1.4387412 0.3009009 1.1944681 0.000000481 0.000004204 0.000002896 -0.000000512 -0.000001887 -0.000003882 0.000003396 0.000001386 0.000000896 -0.000001521 0.000001746 0.000000555 0.000002902 0.000001626 -0.000001589 -0.000002411 -0.000000635 0.000003092 -0.000002169 -0.000000463 -0.000000332 0.000003315 0.000002306 0.000001260 -0.000001409 -0.000001021 -0.000001457 0.000000616 -0.000000872 0.000000555 -0.000000066 -0.000001646 -0.000002536 0.000000673 -0.000000899 -0.000002077 -0.000002832 0.000001404 -0.000002373 -0.000000278 -0.000002445 -0.000000864 0.000001500 -0.000002250 -0.000002467 -0.000000080 0.000000090 0.000002424 0.000000329 -0.000000837 -0.000000734 -0.000000772 0.000002344 0.000002154 -0.000001493 0.000002070 0.000002230 0.000000316 0.000002688 0.000001693 -0.000001551 0.000003157 0.000001895 0.000003014 -0.000001608 0.000000441 -0.000002310 0.000001589 0.000004045 0.000001700 -0.000000745 0.000000035 -0.000000265 -0.000000146 0.000000492 -0.000000813 -0.000000862 -0.000000618 0.000000799 -0.000000543 -0.000000268 -0.000000135 0.000000556 0.000000658 -0.000001592 0.000000223 0.000000580 0.000001280 -0.000001263 -0.000002372 -0.000000786 -0.000002206 -0.000001062 0.000000264 -0.000000464 -0.000000076 -0.000000780 0.000000569 0.000000624 -0.000002480 0.000000431 0.000001980 -0.000000472 -0.000001572 -0.000000980 -0.000000628 -0.000002055 -0.000002138 0.000000059 -0.000002638 -0.000001968 -0.000000578 -0.000002577 -0.000001749 0.000000993 -0.000001947 -0.000001640 0.000001525 -0.000002084 -0.000002122 0.000002172 -0.000001573 -0.000001582 0.000002311 -0.000000961 -0.000001467 0.000000344 0.000001783 0.000001262 -0.000002571 0.000000962 0.000001403 0.000000226 0.000003330 0.000002443 -0.000002238 0.000002331 0.000002420 0.000002528 0.000001408 0.000000319 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-CIBELES2-323 PAULAPLA Optimization ipconazole_RSR CONF242 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 CONF242 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/CONF242/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 1.771 1.4398 0.9654 1.3603 1.458 1.3449 1.322 1.3263 1.3612 1.5447 1.5479 1.5419 1.545 1.545 1.0967 1.5466 1.537 1.0937 1.5524 1.0915 1.0917 1.0918 1.0933 1.5354 1.5378 1.0974 1.0899 1.0908 1.5116 1.0946 1.0944 1.0944 1.0953 1.0896 1.095 1.0946 1.095 1.4007 1.3979 1.0786 1.3926 1.0851 1.3952 1.0848 1.3916 1.0831 1.3894 1.0831 1.0795 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 21 108.9114 121.826 109.4008 128.7401 102.8657 102.8674 108.6511 110.9262 106.0037 101.395 114.6302 115.1806 103.3005 119.1345 103.8913 117.2221 106.5231 105.4478 103.5602 115.6365 106.4286 114.5849 108.7286 107.4776 105.4576 110.5167 111.1753 110.1895 112.3395 107.2068 106.0587 110.9923 109.9385 112.4881 110.493 106.9043 115.8453 109.5876 106.8453 109.8147 107.3824 106.9446 114.8248 107.69 107.2973 108.9583 109.961 107.8774 111.8339 109.4692 109.7885 108.8935 109.1899 107.5647 111.4766 109.7339 112.0722 107.2501 107.9264 108.2055 111.0824 110.7977 111.6456 107.5173 107.7893 107.8343 120.2168 121.4803 118.2724 110.3112 122.7184 126.9703 121.3402 119.5307 119.1291 121.3456 119.7025 118.9519 118.8133 120.676 120.5106 118.8021 120.6398 120.5582 114.5549 121.898 123.546 119.2426 119.3311 121.4262 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -170.0303 -59.4012 66.3001 -178.1042 -0.0226 86.9383 -151.5101 -35.6099 -90.7416 30.81 146.7102 0.0365 179.9458 177.9466 -2.144 0.002 -179.6215 -0.0327 -179.9372 0.019 179.6355 73.2098 -58.8495 -175.7201 -43.6989 -175.7582 67.3712 -168.4403 59.5004 -57.3702 -73.2952 52.8937 172.156 41.9404 168.1293 -72.6084 166.3108 -67.5003 51.762 178.7267 57.8686 -60.1721 58.8922 -61.9659 179.9934 -58.2192 -179.0773 62.882 28.765 -90.3006 150.7728 161.9379 42.8723 -76.0543 -80.3492 160.5852 41.6585 69.1008 -165.9984 -50.4699 -56.555 68.3458 -176.1258 -174.8472 -49.9464 65.582 -24.3785 -146.8426 95.091 -151.2329 86.303 -31.7635 88.5118 -33.9523 -152.0188 174.5926 53.8203 -64.043 -65.0389 174.1887 56.3254 55.9079 -64.8645 177.2722 -2.6654 118.8436 -121.7707 116.6177 -121.8733 -2.4877 -123.9187 -2.4097 116.9759 61.7231 -179.612 -59.3716 -63.0608 55.6041 175.8444 -178.9993 -60.3344 59.9059 -66.445 174.1159 53.9041 61.875 -57.564 -177.7759 178.0898 58.6508 -61.5611 -75.5355 102.4206 45.571 -136.473 162.755 -19.2889 177.9788 -1.9956 -0.042 179.9836 -177.911 2.0712 0.0835 -179.9343 -0.0972 179.786 179.8772 -0.2396 0.0157 -179.9522 -179.9667 0.0655 -179.9376 0.2012 0.1791 -179.6821 179.9778 -0.1612 -0.0544 179.8067 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00060 0.00101 0.00216 0.00314 0.00320 0.00366 0.00418 0.00464 0.00713 0.00882 0.01005 0.01608 0.01732 0.01756 0.01926 0.02005 0.02048 0.02248 0.02415 0.02544 0.02657 0.02870 0.02890 0.03472 0.03622 0.03779 0.03848 0.03955 0.04076 0.04115 0.04217 0.04295 0.04329 0.04440 0.04482 0.04507 0.04557 0.04590 0.04732 0.04849 0.04922 0.05206 0.05236 0.05633 0.05778 0.06245 0.06316 0.06593 0.07066 0.07333 0.07916 0.08485 0.09034 0.09458 0.10927 0.11163 0.11429 0.11547 0.11705 0.11803 0.11843 0.12115 0.12149 0.12546 0.12754 0.13452 0.14068 0.14295 0.14918 0.15037 0.15349 0.16500 0.17017 0.17825 0.18079 0.18335 0.18740 0.18946 0.19265 0.19496 0.19991 0.20182 0.21904 0.22048 0.22574 0.23413 0.24485 0.24792 0.25512 0.26137 0.26681 0.27069 0.27960 0.28529 0.29067 0.29250 0.29750 0.31250 0.31309 0.32150 0.32404 0.32689 0.32752 0.32793 0.32841 0.32922 0.33122 0.33255 0.33462 0.33538 0.33665 0.33826 0.33927 0.33966 0.34057 0.34562 0.35069 0.35341 0.35570 0.35626 0.35933 0.36080 0.36881 0.37300 0.39044 0.40594 0.40852 0.41693 0.44604 0.46115 0.46245 0.49800 0.50196 0.51753 0.55685 Angle between quadratic step and forces= 74.03 degrees. 1 2 0.00007396 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 3.34679 2.72081 1.82436 2.57058 2.75516 2.54147 2.49813 2.50637 2.57238 2.91897 2.92502 2.91371 2.91969 2.91971 2.07238 2.92266 2.90454 2.06674 2.93362 2.06257 2.06297 2.06312 2.06599 2.90152 2.90593 2.07384 2.05970 2.06140 2.85654 2.06846 2.06808 2.06803 2.06975 2.05909 2.06919 2.06855 2.06917 2.64696 2.64158 2.03835 2.63155 2.05045 2.63656 2.05001 2.62976 2.04680 2.62565 2.04683 2.03997 1.90086 2.12627 1.90940 2.24694 1.79534 1.79537 1.89632 1.93603 1.85011 1.76968 2.00067 2.01028 1.80293 2.07929 1.81325 2.04591 1.85918 1.84041 1.80747 2.01824 1.85753 1.99988 1.89767 1.87584 1.84058 1.92888 1.94037 1.92317 1.96069 1.87111 1.85107 1.93718 1.91879 1.96329 1.92847 1.86583 2.02188 1.91266 1.86480 1.91663 1.87418 1.86653 2.00407 1.87955 1.87269 1.90168 1.91918 1.88282 1.95187 1.91060 1.91617 1.90055 1.90572 1.87736 1.94563 1.91522 1.95603 1.87187 1.88367 1.88854 1.93875 1.93378 1.94858 1.87653 1.88128 1.88206 2.09818 2.12023 2.06424 1.92529 2.14184 2.21605 2.11779 2.08621 2.07919 2.11788 2.08920 2.07610 2.07368 2.10619 2.10331 2.07349 2.10556 2.10414 1.99936 2.12752 2.15628 2.08118 2.08272 2.11929 -2.96759 -1.03675 1.15715 -3.10850 -0.00039 1.51736 -2.64435 -0.62151 -1.58374 0.53774 2.56058 0.00064 3.14065 3.10575 -0.03742 0.00004 -3.13499 -0.00057 -3.14050 0.00033 3.13523 1.27775 -1.02712 -3.06689 -0.76269 -3.06756 1.17585 -2.93984 1.03848 -1.00130 -1.27924 0.92317 3.00469 0.73200 2.93441 -1.26726 2.90267 -1.17810 0.90342 3.11937 1.01000 -1.05020 1.02786 -1.08151 3.14148 -1.01612 -3.12549 1.09750 0.50204 -1.57604 2.63148 2.82635 0.74826 -1.32740 -1.40236 2.80274 0.72708 1.20604 -2.89722 -0.88087 -0.98707 1.19286 -3.07398 -3.05166 -0.87173 1.14462 -0.42548 -2.56289 1.65965 -2.63951 1.50627 -0.55438 1.54482 -0.59258 -2.65323 3.04722 0.93934 -1.11776 -1.13514 3.04017 0.98306 0.97578 -1.13210 3.09398 -0.04652 2.07421 -2.12530 2.03536 -2.12709 -0.04342 -2.16279 -0.04206 2.04162 1.07727 -3.13482 -1.03623 -1.10062 0.97047 3.06906 -3.12413 -1.05303 1.04556 -1.15968 3.03890 0.94080 1.07992 -1.00468 -3.10277 3.10825 1.02365 -1.07444 -1.31834 1.78758 0.79536 -2.38190 2.84061 -0.33666 3.10632 -0.03483 -0.00073 3.14131 -3.10513 0.03615 0.00146 -3.14045 -0.00170 3.13786 3.13945 -0.00418 0.00027 -3.14076 -3.14101 0.00114 -3.14050 0.00351 0.00313 -3.13605 3.14120 -0.00281 -0.00095 3.13822 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 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0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00006 0.00005 0.00004 0.00005 0.00004 0.00004 0.00005 0.00004 0.00003 -0.00001 -0.00001 -0.00002 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00007 -0.00005 -0.00006 -0.00007 -0.00006 -0.00007 -0.00007 -0.00006 -0.00006 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00004 0.00004 0.00005 0.00003 0.00003 0.00004 0.00004 0.00004 0.00005 0.00001 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 -0.00000 0.00000 -0.00000 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00003 -0.00003 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 3.34679 2.72080 1.82436 2.57058 2.75515 2.54147 2.49814 2.50637 2.57238 2.91897 2.92504 2.91371 2.91969 2.91971 2.07238 2.92265 2.90453 2.06675 2.93363 2.06258 2.06297 2.06312 2.06599 2.90152 2.90593 2.07384 2.05970 2.06140 2.85655 2.06846 2.06809 2.06803 2.06975 2.05909 2.06919 2.06855 2.06917 2.64695 2.64159 2.03835 2.63156 2.05045 2.63656 2.05001 2.62976 2.04680 2.62565 2.04683 2.03997 1.90085 2.12626 1.90941 2.24694 1.79535 1.79538 1.89632 1.93602 1.85012 1.76968 2.00067 2.01028 1.80294 2.07929 1.81324 2.04591 1.85917 1.84041 1.80746 2.01823 1.85753 1.99988 1.89768 1.87585 1.84058 1.92888 1.94037 1.92317 1.96069 1.87111 1.85108 1.93718 1.91878 1.96329 1.92846 1.86583 2.02188 1.91267 1.86479 1.91664 1.87418 1.86653 2.00407 1.87955 1.87268 1.90169 1.91918 1.88282 1.95189 1.91059 1.91617 1.90054 1.90572 1.87735 1.94563 1.91522 1.95602 1.87187 1.88367 1.88854 1.93876 1.93378 1.94858 1.87653 1.88128 1.88207 2.09818 2.12023 2.06424 1.92529 2.14184 2.21605 2.11779 2.08621 2.07919 2.11788 2.08920 2.07610 2.07368 2.10619 2.10331 2.07348 2.10556 2.10414 1.99936 2.12752 2.15629 2.08117 2.08272 2.11929 -2.96760 -1.03676 1.15714 -3.10850 -0.00040 1.51746 -2.64424 -0.62139 -1.58362 0.53786 2.56070 0.00063 3.14065 3.10574 -0.03743 0.00004 -3.13499 -0.00056 -3.14049 0.00032 3.13523 1.27775 -1.02713 -3.06690 -0.76268 -3.06756 1.17585 -2.93983 1.03848 -1.00130 -1.27924 0.92316 3.00469 0.73200 2.93440 -1.26726 2.90267 -1.17812 0.90341 3.11943 1.01005 -1.05016 1.02791 -1.08147 3.14151 -1.01607 -3.12545 1.09753 0.50203 -1.57606 2.63146 2.82635 0.74826 -1.32741 -1.40236 2.80274 0.72707 1.20597 -2.89727 -0.88092 -0.98715 1.19280 -3.07404 -3.05173 -0.87179 1.14456 -0.42549 -2.56290 1.65964 -2.63950 1.50628 -0.55437 1.54482 -0.59259 -2.65324 3.04726 0.93939 -1.11771 -1.13512 3.04019 0.98310 0.97582 -1.13206 3.09404 -0.04651 2.07423 -2.12528 2.03538 -2.12707 -0.04340 -2.16277 -0.04203 2.04164 1.07727 -3.13482 -1.03623 -1.10064 0.97046 3.06905 -3.12414 -1.05305 1.04554 -1.15969 3.03889 0.94080 1.07992 -1.00468 -3.10277 3.10826 1.02366 -1.07443 -1.31836 1.78755 0.79534 -2.38193 2.84058 -0.33669 3.10632 -0.03482 -0.00073 3.14132 -3.10514 0.03614 0.00145 -3.14046 -0.00170 3.13786 3.13945 -0.00418 0.00027 -3.14076 -3.14101 0.00115 -3.14051 0.00350 0.00312 -3.13606 3.14121 -0.00280 -0.00094 3.13823 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.000430 0.000074 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.438802e-10 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 1.771 1.4398 0.9654 1.3603 1.458 1.3449 1.322 1.3263 1.3612 1.5447 1.5479 1.5419 1.545 1.545 1.0967 1.5466 1.537 1.0937 1.5524 1.0915 1.0917 1.0918 1.0933 1.5354 1.5378 1.0974 1.0899 1.0908 1.5116 1.0946 1.0944 1.0944 1.0953 1.0896 1.095 1.0946 1.095 1.4007 1.3979 1.0786 1.3926 1.0851 1.3952 1.0848 1.3916 1.0831 1.3894 1.0831 1.0795 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 108.9114 121.826 109.4008 128.7401 102.8657 102.8674 108.6511 110.9262 106.0037 101.395 114.6302 115.1806 103.3005 119.1345 103.8913 117.2221 106.5231 105.4478 103.5602 115.6365 106.4286 114.5849 108.7286 107.4776 105.4576 110.5167 111.1753 110.1895 112.3395 107.2068 106.0587 110.9923 109.9385 112.4881 110.493 106.9043 115.8453 109.5876 106.8453 109.8147 107.3824 106.9446 114.8248 107.69 107.2973 108.9583 109.961 107.8774 111.8339 109.4692 109.7885 108.8935 109.1899 107.5647 111.4766 109.7339 112.0722 107.2501 107.9264 108.2055 111.0824 110.7977 111.6456 107.5173 107.7893 107.8343 120.2168 121.4803 118.2724 110.3112 122.7184 126.9703 121.3402 119.5307 119.1291 121.3456 119.7025 118.9519 118.8133 120.676 120.5106 118.8021 120.6398 120.5582 114.5549 121.898 123.546 119.2426 119.3311 121.4262 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -170.0303 -59.4012 66.3001 -178.1042 -0.0226 86.9383 -151.5101 -35.6099 -90.7416 30.81 146.7102 0.0365 179.9458 177.9466 -2.144 0.002 -179.6215 -0.0327 -179.9372 0.019 179.6355 73.2098 -58.8495 -175.7201 -43.6989 -175.7582 67.3712 -168.4403 59.5004 -57.3702 -73.2952 52.8937 172.156 41.9404 168.1293 -72.6084 166.3108 -67.5003 51.762 178.7267 57.8686 -60.1721 58.8922 -61.9659 179.9934 -58.2192 -179.0773 62.882 28.765 -90.3006 150.7728 161.9379 42.8723 -76.0543 -80.3492 160.5852 41.6585 69.1008 -165.9984 -50.4699 -56.555 68.3458 -176.1258 -174.8472 -49.9464 65.582 -24.3785 -146.8426 95.091 -151.2329 86.303 -31.7635 88.5118 -33.9523 -152.0188 174.5926 53.8203 -64.043 -65.0389 174.1887 56.3254 55.9079 -64.8645 177.2722 -2.6654 118.8436 -121.7707 116.6177 -121.8733 -2.4877 -123.9187 -2.4097 116.9759 61.7231 -179.612 -59.3716 -63.0608 55.6041 175.8444 -178.9993 -60.3344 59.9059 -66.445 174.1159 53.9041 61.875 -57.564 -177.7759 178.0898 58.6508 -61.5611 -75.5355 102.4206 45.571 -136.473 162.755 -19.2889 177.9788 -1.9956 -0.042 179.9836 -177.911 2.0712 0.0835 -179.9343 -0.0972 179.786 179.8772 -0.2396 0.0157 -179.9522 -179.9667 0.0655 -179.9376 0.2012 0.1791 -179.6821 179.9778 -0.1612 -0.0544 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2101.0083214224 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 -0.0582086785 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 8.901300 0.000000 8.803283 3.719611 0.000000 7.912945 4.546711 1.360294 0.000000 9.513853 5.773098 2.192300 2.257472 0.000000 8.298802 1.439792 2.527971 3.329972 4.464778 0.000000 8.895506 2.425166 3.103223 4.054193 4.467969 1.544652 0.000000 6.765060 2.461872 3.109852 3.308282 4.795878 1.547856 2.393022 0.000000 8.248651 2.917010 4.385994 5.068793 5.673594 2.423048 1.545032 2.475937 0.000000 6.793296 2.964113 4.376510 4.686046 5.819665 2.431137 2.464877 1.546603 1.552406 0.000000 10.439564 3.062755 3.784032 4.994607 4.921712 2.664013 1.545046 3.870652 2.637849 3.891072 0.000000 8.928945 2.382112 1.457966 2.463286 3.612925 1.541869 2.597781 2.608463 3.849652 3.856297 3.241327 0.000000 6.073916 2.986188 3.869193 3.721715 5.675385 2.610927 3.828874 1.537017 3.830849 2.594685 5.204797 3.258501 0.000000 11.181050 3.034533 4.956845 6.181149 6.344282 3.346557 2.610182 4.607207 3.199624 4.441567 1.535420 4.052021 5.728701 0.000000 11.022928 4.518579 4.688312 5.809403 5.224263 3.952635 2.518906 4.876787 3.189937 4.626983 1.537754 4.518801 6.345174 2.514543 0.000000 4.562927 4.423768 4.878204 4.384946 6.333291 3.934710 4.902625 2.525000 4.614431 3.131054 6.390815 4.584501 1.511618 7.006192 7.346250 0.000000 9.692704 4.642172 1.344887 2.207829 1.326316 3.432358 3.445180 4.113710 4.821767 5.132670 3.752492 2.527544 5.094847 5.103533 4.280824 6.019374 0.000000 4.027498 5.398545 4.862787 4.026364 5.910324 4.616925 5.487213 3.226769 5.367968 3.986813 6.988547 4.973772 2.525504 7.832125 7.811525 1.400708 5.893551 0.000000 4.029170 5.112664 6.180795 5.766250 7.648792 4.880115 5.716008 3.478904 5.085446 3.539258 7.187737 5.755930 2.538878 7.622577 8.096165 1.397866 7.297331 2.402266 0.000000 2.735166 6.706922 6.130682 5.195176 6.915559 5.934251 6.673288 4.476944 6.381029 4.962075 8.200309 6.342912 3.814935 9.063740 8.901480 2.435211 7.062698 1.392558 2.787434 0.000000 2.734585 6.478971 7.232326 6.649261 8.464427 6.145153 6.866079 4.665405 6.144267 4.607968 8.374066 6.981007 3.825910 8.883416 9.156095 2.435103 8.282733 2.787434 1.395206 2.425577 0.000000 8.416641 5.653754 2.097328 1.321955 1.361247 4.340947 4.706460 4.325246 5.746039 5.523045 5.499547 3.501428 4.908401 6.848464 6.017083 5.389312 2.101484 4.804337 6.746196 5.775021 7.484343 0.000000 1.771043 7.150559 7.191342 6.390314 8.124940 6.573068 7.266614 5.053105 6.704631 5.205519 8.808759 7.210950 4.302965 9.518455 9.505291 2.791885 8.161473 2.396617 2.396886 1.391612 1.389436 7.048490 0.000000 8.677647 3.322104 2.680471 3.505977 3.603832 2.098088 1.096655 2.580810 2.133902 2.823593 2.119540 2.737472 4.075428 3.495552 2.603925 4.959247 2.774188 5.266152 5.897812 6.387246 6.923599 3.913529 7.118959 0.000000 6.532694 3.365666 2.689183 2.616708 4.002594 2.132961 2.668228 1.093674 2.938357 2.162018 4.145736 2.748028 2.137348 5.168523 4.936979 2.703667 3.567203 2.900400 3.834359 4.098137 4.812353 3.451357 4.899747 2.378507 0.000000 8.878076 2.879869 5.157539 5.942599 6.588365 2.921050 2.181855 3.190256 1.091467 2.184223 2.795310 4.381119 4.331755 2.791337 3.415791 5.198480 5.622291 6.132080 5.489002 7.146084 6.598491 6.700347 7.332868 3.031961 3.866297 0.000000 8.404362 3.988355 4.927757 5.550320 5.838283 3.351500 2.190301 3.261940 1.091679 2.211343 3.041680 4.649982 4.663375 3.748847 3.045452 5.227533 5.134867 5.818237 5.640393 6.685978 6.531263 6.017400 6.991533 2.368667 3.443338 1.757277 0.000000 6.079571 4.035343 4.879861 4.968505 6.015619 3.341264 3.218282 2.189454 2.213240 1.091756 4.659173 4.631802 3.074182 5.349104 5.139419 3.097732 5.542823 3.718727 3.369366 4.451157 4.161571 5.646584 4.625556 3.269338 2.366272 2.943673 2.385312 0.000000 6.786841 2.993282 5.174985 5.481275 6.795207 2.967145 3.221857 2.177255 2.189424 1.093276 4.491163 4.426777 2.667400 4.703303 5.336651 3.164099 6.042321 4.295584 3.208417 5.206758 4.345786 6.435926 5.207947 3.793503 3.027333 2.312277 2.920519 1.755366 0.000000 10.841318 3.299530 3.268745 4.590039 4.351569 2.821062 2.138746 4.193860 3.531909 4.574165 1.097429 2.828640 5.420882 2.137441 2.133708 6.684296 3.098149 7.171369 7.630650 8.441116 8.840197 5.036906 9.182371 2.438725 4.354301 3.788134 3.981747 5.351489 5.214140 0.000000 10.003517 2.591902 2.068672 3.287300 3.939647 2.158078 2.850223 3.526745 4.251876 4.575351 2.933829 1.089947 4.226151 3.580896 4.260687 5.615293 2.688602 6.060437 6.727670 7.431203 7.991986 4.133428 8.278083 3.121702 3.739212 4.615897 5.035161 5.429823 5.092695 2.259201 0.000000 8.704935 2.626169 2.064305 2.590654 4.207015 2.171558 3.527823 2.885056 4.585641 4.291109 4.238025 1.090844 2.980020 4.850052 5.578742 4.318719 3.301005 4.725532 5.504850 6.110718 6.739440 3.806940 6.975797 3.723581 3.116976 5.050196 5.467553 5.061763 4.689616 3.834208 1.762925 0.000000 6.521173 3.232360 3.448788 3.170116 5.305967 2.815121 4.219503 2.163797 4.570016 3.522692 5.470969 2.903763 1.094584 6.051260 6.690604 2.134163 4.766097 2.718933 3.320134 4.071435 4.501241 4.441071 4.779547 4.378749 2.492581 5.100075 5.421514 4.025134 3.695262 5.468053 3.881903 2.327345 0.000000 6.530939 2.719315 4.608082 4.651629 6.564110 2.896868 4.132324 2.167723 3.980099 2.817757 5.374881 3.700283 1.094382 5.601681 6.613426 2.137800 5.839707 3.400016 2.632549 4.562590 4.020017 5.884512 4.788060 4.627459 3.048651 4.206220 4.919366 3.469905 2.473653 5.665370 4.502806 3.353495 1.766009 0.000000 8.608612 0.965409 3.953827 4.582483 6.109996 1.976367 3.264429 2.625940 3.673985 3.354821 3.992647 2.585603 2.611394 3.943961 5.458612 4.080459 5.052203 5.110891 4.756666 6.425480 6.147051 5.804708 6.845503 4.044344 3.562360 3.663655 4.756406 4.373086 3.221399 4.114955 2.925624 2.410681 2.711251 2.168160 0.000000 11.014502 3.363418 5.675086 6.802425 7.054209 3.761185 2.905017 4.756363 2.928474 4.234257 2.187580 4.768455 5.877313 1.094353 2.798875 7.033886 5.878426 7.948341 7.467754 9.097191 8.678054 7.489521 9.406856 3.837332 5.393327 2.226663 3.375254 5.081817 4.359259 3.064660 4.471917 5.531117 6.377033 5.661698 4.263917 0.000000 12.251772 4.012431 5.608160 6.903807 6.806709 4.316534 3.537440 5.643982 4.203565 5.511289 2.166282 4.793177 6.769811 1.095265 2.712683 8.070852 5.563416 8.857661 8.714159 10.100659 9.975740 7.467677 10.591669 4.279178 6.137415 3.792065 4.613480 6.384963 5.790330 2.465284 4.134121 5.603535 7.022171 6.648822 4.876316 1.762978 0.000000 11.043871 2.390151 4.849584 6.044459 6.517085 3.094528 2.894582 4.435369 3.534903 4.475436 2.191384 3.701705 5.317586 1.089625 3.479719 6.695928 5.226635 7.606821 7.311256 8.890605 8.638690 6.873837 9.331912 3.877021 5.134258 3.085268 4.315738 5.493790 4.582878 2.494241 3.190895 4.306679 5.552737 5.059970 3.180398 1.766053 1.769917 0.000000 10.859003 4.800534 5.438466 6.460122 6.026561 4.337569 2.823931 5.037769 2.922573 4.444737 2.185178 5.193322 6.513783 2.784214 1.094970 7.397571 5.152979 7.938551 7.981187 8.940385 8.979873 6.711528 9.404706 3.014471 5.171756 3.002119 2.535791 4.860016 5.070633 3.059227 5.058733 6.212948 7.020995 6.712644 5.753001 2.622580 3.076105 3.805619 0.000000 12.111035 5.216112 5.368237 6.569605 5.781437 4.797719 3.479154 5.865756 4.209243 5.668040 2.181343 5.184560 7.293011 2.745073 1.094630 8.364988 4.821324 8.838411 9.129451 9.956359 10.219573 6.714318 10.581367 3.601774 5.946601 4.283245 4.085830 6.220724 6.318399 2.465186 4.723009 6.231844 7.570883 7.512786 6.153300 3.130030 2.484885 3.740435 1.765986 0.000000 10.732831 4.994459 4.355064 5.356330 4.477600 4.132429 2.731085 4.882733 3.491867 4.759134 2.192211 4.531466 6.389623 3.481744 1.094958 7.270406 3.736886 7.542072 8.113448 8.572723 9.085488 5.352801 9.276864 2.349801 4.697824 4.003964 3.188420 5.103199 5.627568 2.496913 4.402773 5.618688 6.680829 6.829441 5.878435 3.814303 3.722759 4.343833 1.769318 1.769551 0.000000 10.554268 4.681161 2.130820 3.234474 2.154844 3.633544 3.344234 4.596989 4.812680 5.427816 3.194924 2.849813 5.708816 4.514387 3.602284 6.752122 1.078647 6.771619 7.962036 7.967184 9.011899 3.159280 8.995292 2.806135 4.214616 5.488242 5.084798 5.928974 6.308700 2.393553 2.622046 3.761458 5.461449 6.326674 5.230131 5.362664 4.803808 4.747983 4.588638 3.962337 3.130166 0.000000 4.876983 5.331784 4.090680 3.088201 4.986383 4.378921 5.266993 3.199216 5.440111 4.249916 6.695829 4.433708 2.720762 7.668256 7.510952 2.153497 5.078552 1.085051 3.388101 2.141868 3.872466 3.804707 3.378171 4.910862 2.627100 6.289971 5.888604 4.086723 4.747186 6.731123 5.516963 4.195498 2.573447 3.744493 5.085054 7.921748 8.635575 7.459438 7.774141 8.494589 7.152199 6.028696 0.000000 4.876679 4.807063 6.540011 6.324451 8.185630 4.866330 5.689048 3.644716 4.935540 3.474807 7.066549 5.890003 2.747043 7.285844 8.035049 2.152589 7.675307 3.389481 1.084821 3.872216 2.142144 7.386907 3.376656 6.062494 4.261666 5.124494 5.574407 3.507083 2.827138 7.583663 6.762467 5.646590 3.623760 2.403690 4.433778 7.041628 8.375188 6.916140 7.855392 9.031459 8.196729 8.229550 4.290459 0.000000 2.872670 7.519215 6.449062 5.365898 6.923375 6.624404 7.306981 5.230189 7.122812 5.792330 8.807045 6.872588 4.681385 9.785670 9.425077 3.417086 7.268465 2.156709 3.870545 1.083120 3.405363 5.733177 2.154117 6.883810 4.673036 7.965355 7.345797 5.227501 6.153551 8.976679 7.958768 6.656288 4.790113 5.515512 7.263789 9.874637 10.790449 9.656155 9.513815 10.466539 8.985951 8.232577 2.473384 4.955314 0.000000 2.873449 7.154734 8.225330 7.700465 9.493240 6.955215 7.615021 5.512831 6.741772 5.246514 9.090190 7.891589 4.696230 9.486135 9.845699 3.416307 9.272556 3.870564 2.158728 3.406041 1.083134 8.544842 2.152668 7.746566 5.753085 7.076716 7.092691 4.784181 4.824311 9.631533 8.868109 7.655498 5.428328 4.707410 6.822165 9.179762 10.580501 9.240256 9.577273 10.904700 9.836243 9.958752 4.955590 2.472409 4.298211 0.000000 8.144851 6.577600 3.138240 2.102627 2.154625 5.263216 5.649704 5.021080 6.557408 6.188450 6.521900 4.489002 5.441797 7.886629 6.965517 5.663516 3.143988 4.829541 6.996898 5.592842 7.561351 1.079506 6.935732 4.814032 4.065966 7.553575 6.761893 6.163001 7.092747 6.099800 5.174966 4.666891 4.957320 6.477041 6.660038 8.485701 8.525118 7.915979 7.607346 7.682653 6.234641 4.173343 3.787696 7.755644 5.352616 8.632611 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3929314 0.1220537 0.1047766 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= 656 1.00D-06 EigRej= 9.95D-07 NBFU= 656 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 671 671 671 671 671 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1400.40315195300 -1400.40315195 1 1.395094974146e+03 -7.480256952231e+03 2.583814435941e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245781245 LenY= 4245316803 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 14560 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 800000000 NMat= 141 IRICut= 352 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 5.05D-14 1.00D-09 XBig12= 2.43D+02 6.93D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 5.05D-14 1.00D-09 XBig12= 3.82D+01 1.20D+00. 141 vectors produced by pass 2 Test12= 5.05D-14 1.00D-09 XBig12= 2.93D-01 5.38D-02. 141 vectors produced by pass 3 Test12= 5.05D-14 1.00D-09 XBig12= 1.31D-03 2.55D-03. 141 vectors produced by pass 4 Test12= 5.05D-14 1.00D-09 XBig12= 3.30D-06 1.91D-04. 116 vectors produced by pass 5 Test12= 5.05D-14 1.00D-09 XBig12= 6.25D-09 9.00D-06. 39 vectors produced by pass 6 Test12= 5.05D-14 1.00D-09 XBig12= 8.10D-12 2.59D-07. 3 vectors produced by pass 7 Test12= 5.05D-14 1.00D-09 XBig12= 8.59D-15 6.82D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 863 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 325.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 377.647 -6.799 328.626 17.870 -24.900 269.439 393.155 -4.719 365.641 22.664 -34.157 304.413 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT158977.700S Sun Sep 5 16:16:28 2021 1.25115585e+00 -8.87371290e-01 1.11105983e+00 3.77647040e+02 -6.79922099e+00 3.28625575e+02 1.78703767e+01 -2.48999517e+01 2.69439492e+02 -0.0021 -0.0018 -0.0015 0.5491 8.3290 12.3041 24.2505 31.3442 34.3973 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.2679 31.2232 34.1912 38.7952 53.0594 76.0538 84.5288 91.9122 101.4777 122.0079 159.4604 182.6240 211.6897 232.7529 245.9802 255.5874 264.2508 289.1757 305.1092 315.0360 321.6855 346.5370 373.4258 383.1067 403.4766 415.2010 419.3107 427.2728 463.4942 529.9786 556.6119 578.4140 623.9923 644.0678 644.9476 667.6502 679.9213 691.6676 721.1475 750.0160 775.9487 795.4427 825.8946 833.5092 839.3245 862.3021 874.2955 884.6296 891.6704 898.3133 937.4154 948.1422 965.0081 967.5404 971.4898 979.9092 987.9319 994.8161 1013.2043 1026.0645 1029.3068 1040.5360 1053.4751 1084.8108 1091.2822 1110.7781 1112.4246 1132.5148 1144.3000 1152.4769 1179.3084 1191.3183 1204.8324 1206.5534 1216.7218 1225.4735 1229.0622 1242.8291 1262.9360 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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/CONF24 #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 CONF242 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 2101.0083214223 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 -0.0582086785 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 8.901300 0.000000 8.803283 3.719611 0.000000 7.912945 4.546711 1.360294 0.000000 9.513853 5.773098 2.192300 2.257472 0.000000 8.298802 1.439792 2.527971 3.329972 4.464778 0.000000 8.895506 2.425166 3.103223 4.054193 4.467969 1.544652 0.000000 6.765060 2.461872 3.109852 3.308282 4.795878 1.547856 2.393022 0.000000 8.248651 2.917010 4.385994 5.068793 5.673594 2.423048 1.545032 2.475937 0.000000 6.793296 2.964113 4.376510 4.686046 5.819665 2.431137 2.464877 1.546603 1.552406 0.000000 10.439564 3.062755 3.784032 4.994607 4.921712 2.664013 1.545046 3.870652 2.637849 3.891072 0.000000 8.928945 2.382112 1.457966 2.463286 3.612925 1.541869 2.597781 2.608463 3.849652 3.856297 3.241327 0.000000 6.073916 2.986188 3.869193 3.721715 5.675385 2.610927 3.828874 1.537017 3.830849 2.594685 5.204797 3.258501 0.000000 11.181050 3.034533 4.956845 6.181149 6.344282 3.346557 2.610182 4.607207 3.199624 4.441567 1.535420 4.052021 5.728701 0.000000 11.022928 4.518579 4.688312 5.809403 5.224263 3.952635 2.518906 4.876787 3.189937 4.626983 1.537754 4.518801 6.345174 2.514543 0.000000 4.562927 4.423768 4.878204 4.384946 6.333291 3.934710 4.902625 2.525000 4.614431 3.131054 6.390815 4.584501 1.511618 7.006192 7.346250 0.000000 9.692704 4.642172 1.344887 2.207829 1.326316 3.432358 3.445180 4.113710 4.821767 5.132670 3.752492 2.527544 5.094847 5.103533 4.280824 6.019374 0.000000 4.027498 5.398545 4.862787 4.026364 5.910324 4.616925 5.487213 3.226769 5.367968 3.986813 6.988547 4.973772 2.525504 7.832125 7.811525 1.400708 5.893551 0.000000 4.029170 5.112664 6.180795 5.766250 7.648792 4.880115 5.716008 3.478904 5.085446 3.539258 7.187737 5.755930 2.538878 7.622577 8.096165 1.397866 7.297331 2.402266 0.000000 2.735166 6.706922 6.130682 5.195176 6.915559 5.934251 6.673288 4.476944 6.381029 4.962075 8.200309 6.342912 3.814935 9.063740 8.901480 2.435211 7.062698 1.392558 2.787434 0.000000 2.734585 6.478971 7.232326 6.649261 8.464427 6.145153 6.866079 4.665405 6.144267 4.607968 8.374066 6.981007 3.825910 8.883416 9.156095 2.435103 8.282733 2.787434 1.395206 2.425577 0.000000 8.416641 5.653754 2.097328 1.321955 1.361247 4.340947 4.706460 4.325246 5.746039 5.523045 5.499547 3.501428 4.908401 6.848464 6.017083 5.389312 2.101484 4.804337 6.746196 5.775021 7.484343 0.000000 1.771043 7.150559 7.191342 6.390314 8.124940 6.573068 7.266614 5.053105 6.704631 5.205519 8.808759 7.210950 4.302965 9.518455 9.505291 2.791885 8.161473 2.396617 2.396886 1.391612 1.389436 7.048490 0.000000 8.677647 3.322104 2.680471 3.505977 3.603832 2.098088 1.096655 2.580810 2.133902 2.823593 2.119540 2.737472 4.075428 3.495552 2.603925 4.959247 2.774188 5.266152 5.897812 6.387246 6.923599 3.913529 7.118959 0.000000 6.532694 3.365666 2.689183 2.616708 4.002594 2.132961 2.668228 1.093674 2.938357 2.162018 4.145736 2.748028 2.137348 5.168523 4.936979 2.703667 3.567203 2.900400 3.834359 4.098137 4.812353 3.451357 4.899747 2.378507 0.000000 8.878076 2.879869 5.157539 5.942599 6.588365 2.921050 2.181855 3.190256 1.091467 2.184223 2.795310 4.381119 4.331755 2.791337 3.415791 5.198480 5.622291 6.132080 5.489002 7.146084 6.598491 6.700347 7.332868 3.031961 3.866297 0.000000 8.404362 3.988355 4.927757 5.550320 5.838283 3.351500 2.190301 3.261940 1.091679 2.211343 3.041680 4.649982 4.663375 3.748847 3.045452 5.227533 5.134867 5.818237 5.640393 6.685978 6.531263 6.017400 6.991533 2.368667 3.443338 1.757277 0.000000 6.079571 4.035343 4.879861 4.968505 6.015619 3.341264 3.218282 2.189454 2.213240 1.091756 4.659173 4.631802 3.074182 5.349104 5.139419 3.097732 5.542823 3.718727 3.369366 4.451157 4.161571 5.646584 4.625556 3.269338 2.366272 2.943673 2.385312 0.000000 6.786841 2.993282 5.174985 5.481275 6.795207 2.967145 3.221857 2.177255 2.189424 1.093276 4.491163 4.426777 2.667400 4.703303 5.336651 3.164099 6.042321 4.295584 3.208417 5.206758 4.345786 6.435926 5.207947 3.793503 3.027333 2.312277 2.920519 1.755366 0.000000 10.841318 3.299530 3.268745 4.590039 4.351569 2.821062 2.138746 4.193860 3.531909 4.574165 1.097429 2.828640 5.420882 2.137441 2.133708 6.684296 3.098149 7.171369 7.630650 8.441116 8.840197 5.036906 9.182371 2.438725 4.354301 3.788134 3.981747 5.351489 5.214140 0.000000 10.003517 2.591902 2.068672 3.287300 3.939647 2.158078 2.850223 3.526745 4.251876 4.575351 2.933829 1.089947 4.226151 3.580896 4.260687 5.615293 2.688602 6.060437 6.727670 7.431203 7.991986 4.133428 8.278083 3.121702 3.739212 4.615897 5.035161 5.429823 5.092695 2.259201 0.000000 8.704935 2.626169 2.064305 2.590654 4.207015 2.171558 3.527823 2.885056 4.585641 4.291109 4.238025 1.090844 2.980020 4.850052 5.578742 4.318719 3.301005 4.725532 5.504850 6.110718 6.739440 3.806940 6.975797 3.723581 3.116976 5.050196 5.467553 5.061763 4.689616 3.834208 1.762925 0.000000 6.521173 3.232360 3.448788 3.170116 5.305967 2.815121 4.219503 2.163797 4.570016 3.522692 5.470969 2.903763 1.094584 6.051260 6.690604 2.134163 4.766097 2.718933 3.320134 4.071435 4.501241 4.441071 4.779547 4.378749 2.492581 5.100075 5.421514 4.025134 3.695262 5.468053 3.881903 2.327345 0.000000 6.530939 2.719315 4.608082 4.651629 6.564110 2.896868 4.132324 2.167723 3.980099 2.817757 5.374881 3.700283 1.094382 5.601681 6.613426 2.137800 5.839707 3.400016 2.632549 4.562590 4.020017 5.884512 4.788060 4.627459 3.048651 4.206220 4.919366 3.469905 2.473653 5.665370 4.502806 3.353495 1.766009 0.000000 8.608612 0.965409 3.953827 4.582483 6.109996 1.976367 3.264429 2.625940 3.673985 3.354821 3.992647 2.585603 2.611394 3.943961 5.458612 4.080459 5.052203 5.110891 4.756666 6.425480 6.147051 5.804708 6.845503 4.044344 3.562360 3.663655 4.756406 4.373086 3.221399 4.114955 2.925624 2.410681 2.711251 2.168160 0.000000 11.014502 3.363418 5.675086 6.802425 7.054209 3.761185 2.905017 4.756363 2.928474 4.234257 2.187580 4.768455 5.877313 1.094353 2.798875 7.033886 5.878426 7.948341 7.467754 9.097191 8.678054 7.489521 9.406856 3.837332 5.393327 2.226663 3.375254 5.081817 4.359259 3.064660 4.471917 5.531117 6.377033 5.661698 4.263917 0.000000 12.251772 4.012431 5.608160 6.903807 6.806709 4.316534 3.537440 5.643982 4.203565 5.511289 2.166282 4.793177 6.769811 1.095265 2.712683 8.070852 5.563416 8.857661 8.714159 10.100659 9.975740 7.467677 10.591669 4.279178 6.137415 3.792065 4.613480 6.384963 5.790330 2.465284 4.134121 5.603535 7.022171 6.648822 4.876316 1.762978 0.000000 11.043871 2.390151 4.849584 6.044459 6.517085 3.094528 2.894582 4.435369 3.534903 4.475436 2.191384 3.701705 5.317586 1.089625 3.479719 6.695928 5.226635 7.606821 7.311256 8.890605 8.638690 6.873837 9.331912 3.877021 5.134258 3.085268 4.315738 5.493790 4.582878 2.494241 3.190895 4.306679 5.552737 5.059970 3.180398 1.766053 1.769917 0.000000 10.859003 4.800534 5.438466 6.460122 6.026561 4.337569 2.823931 5.037769 2.922573 4.444737 2.185178 5.193322 6.513783 2.784214 1.094970 7.397571 5.152979 7.938551 7.981187 8.940385 8.979873 6.711528 9.404706 3.014471 5.171756 3.002119 2.535791 4.860016 5.070633 3.059227 5.058733 6.212948 7.020995 6.712644 5.753001 2.622580 3.076105 3.805619 0.000000 12.111035 5.216112 5.368237 6.569605 5.781437 4.797719 3.479154 5.865756 4.209243 5.668040 2.181343 5.184560 7.293011 2.745073 1.094630 8.364988 4.821324 8.838411 9.129451 9.956359 10.219573 6.714318 10.581367 3.601774 5.946601 4.283245 4.085830 6.220724 6.318399 2.465186 4.723009 6.231844 7.570883 7.512786 6.153300 3.130030 2.484885 3.740435 1.765986 0.000000 10.732831 4.994459 4.355064 5.356330 4.477600 4.132429 2.731085 4.882733 3.491867 4.759134 2.192211 4.531466 6.389623 3.481744 1.094958 7.270406 3.736886 7.542072 8.113448 8.572723 9.085488 5.352801 9.276864 2.349801 4.697824 4.003964 3.188420 5.103199 5.627568 2.496913 4.402773 5.618688 6.680829 6.829441 5.878435 3.814303 3.722759 4.343833 1.769318 1.769551 0.000000 10.554268 4.681161 2.130820 3.234474 2.154844 3.633544 3.344234 4.596989 4.812680 5.427816 3.194924 2.849813 5.708816 4.514387 3.602284 6.752122 1.078647 6.771619 7.962036 7.967184 9.011899 3.159280 8.995292 2.806135 4.214616 5.488242 5.084798 5.928974 6.308700 2.393553 2.622046 3.761458 5.461449 6.326674 5.230131 5.362664 4.803808 4.747983 4.588638 3.962337 3.130166 0.000000 4.876983 5.331784 4.090680 3.088201 4.986383 4.378921 5.266993 3.199216 5.440111 4.249916 6.695829 4.433708 2.720762 7.668256 7.510952 2.153497 5.078552 1.085051 3.388101 2.141868 3.872466 3.804707 3.378171 4.910862 2.627100 6.289971 5.888604 4.086723 4.747186 6.731123 5.516963 4.195498 2.573447 3.744493 5.085054 7.921748 8.635575 7.459438 7.774141 8.494589 7.152199 6.028696 0.000000 4.876679 4.807063 6.540011 6.324451 8.185630 4.866330 5.689048 3.644716 4.935540 3.474807 7.066549 5.890003 2.747043 7.285844 8.035049 2.152589 7.675307 3.389481 1.084821 3.872216 2.142144 7.386907 3.376656 6.062494 4.261666 5.124494 5.574407 3.507083 2.827138 7.583663 6.762467 5.646590 3.623760 2.403690 4.433778 7.041628 8.375188 6.916140 7.855392 9.031459 8.196729 8.229550 4.290459 0.000000 2.872670 7.519215 6.449062 5.365898 6.923375 6.624404 7.306981 5.230189 7.122812 5.792330 8.807045 6.872588 4.681385 9.785670 9.425077 3.417086 7.268465 2.156709 3.870545 1.083120 3.405363 5.733177 2.154117 6.883810 4.673036 7.965355 7.345797 5.227501 6.153551 8.976679 7.958768 6.656288 4.790113 5.515512 7.263789 9.874637 10.790449 9.656155 9.513815 10.466539 8.985951 8.232577 2.473384 4.955314 0.000000 2.873449 7.154734 8.225330 7.700465 9.493240 6.955215 7.615021 5.512831 6.741772 5.246514 9.090190 7.891589 4.696230 9.486135 9.845699 3.416307 9.272556 3.870564 2.158728 3.406041 1.083134 8.544842 2.152668 7.746566 5.753085 7.076716 7.092691 4.784181 4.824311 9.631533 8.868109 7.655498 5.428328 4.707410 6.822165 9.179762 10.580501 9.240256 9.577273 10.904700 9.836243 9.958752 4.955590 2.472409 4.298211 0.000000 8.144851 6.577600 3.138240 2.102627 2.154625 5.263216 5.649704 5.021080 6.557408 6.188450 6.521900 4.489002 5.441797 7.886629 6.965517 5.663516 3.143988 4.829541 6.996898 5.592842 7.561351 1.079506 6.935732 4.814032 4.065966 7.553575 6.761893 6.163001 7.092747 6.099800 5.174966 4.666891 4.957320 6.477041 6.660038 8.485701 8.525118 7.915979 7.607346 7.682653 6.234641 4.173343 3.787696 7.755644 5.352616 8.632611 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3929314 0.1220537 0.1047766 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= 656 1.00D-06 EigRej= 9.95D-07 NBFU= 656 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 671 671 671 671 671 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1400.40315195320 -1400.40315195 1 1.395094974694e+03 -7.480256952189e+03 2.583814435351e+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. PT1345.700S Sun Sep 5 16:17:29 2021 GINC-CIBELES2-323 PAULAPLA 05-Sep-2021 0 Wavefunction ipconazole_RSR CONF242 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1400.403152 RMSD=3.273e-09 Dipole=-1.4387409,0.3009008,1.194468 Quadrupole=-4.9846606,-2.9296044,7.914265,-2.8888697,0.7363749,-1.6680678 PG=C01 [X(C18H24Cl1N3O1)] 0 5.5856725829 2.6859913462 -1.3974367956 0 -2.4529036909 0.6228624159 1.8209378703 0 -1.058148301 -2.6640155746 0.7785367996 0 0.2892921713 -2.816913604 0.6716422747 0 -0.7792273216 -4.3407487325 -0.6060015574 0 -1.8351164121 -0.2599960062 0.8660021218 0 -2.7248149908 -0.324166152 -0.3950564987 0 -0.5389391348 0.3637206382 0.2943739549 0 -2.4919887701 1.0486701502 -1.0645612476 0 -1.0565861039 1.4721218444 -0.6519192033 0 -4.1866044381 -0.8061010064 -0.2606030993 0 -1.6500433915 -1.6080699677 1.5911269758 0 0.4857345406 0.8396687148 1.3364571133 0 -5.1364890897 0.1384898795 0.4897187416 0 -4.7563619748 -1.1194480582 -1.6541152071 0 1.7679782661 1.3111514982 0.6895063971 0 -1.6740428585 -3.5800624455 0.0102577982 0 2.6859009015 0.3815734021 0.1842475531 0 2.0527491532 2.6714783296 0.5396883766 0 3.8544468685 0.7905950036 -0.4532632678 0 3.216963754 3.1035259505 -0.0963452033 0 0.4047146394 -3.8320060065 -0.167303386 0 4.1037868863 2.1531307867 -0.5870861331 0 -2.2289736992 -1.0686701347 -1.029491362 0 -0.059621298 -0.4148329367 -0.3058186152 0 -3.2185889262 1.7786142938 -0.7032664068 0 -2.6103067018 0.9842171279 -2.1478937757 0 -0.3939305775 1.5939144008 -1.5109800997 0 -1.0763665447 2.431054727 -0.1272213457 0 -4.1596632661 -1.7526003932 0.2941608064 0 -2.6218851884 -1.960962354 1.9360540265 0 -1.0119986897 -1.4758258221 2.4659700835 0 0.7160847764 0.0188301808 2.0229527894 0 0.0602755612 1.6558348748 1.9285119441 0 -1.8311235873 0.790206376 2.5402437415 0 -5.2270122332 1.103038044 -0.0192618562 0 -6.1385148179 -0.3016849124 0.5321069063 0 -4.8042892873 0.3275919032 1.5100945384 0 -4.8447261172 -0.2097943764 -2.2571742907 0 -5.7549322336 -1.5609085634 -1.5754686673 0 -4.1207216852 -1.8232372961 -2.2014488969 0 -2.7477337407 -3.6518906451 -0.0639577753 0 2.4853797269 -0.6795699855 0.2896147269 0 1.3583810398 3.4114420025 0.9232806302 0 4.5585406129 0.0624357827 -0.8369104216 0 3.426594532 4.1605600992 -0.2054893874 0 1.3673625977 -4.2188096443 -0.4656756777 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/CONF24 #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 CONF242 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 2101.0083214223 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 -0.0582086785 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 8.901300 0.000000 8.803283 3.719611 0.000000 7.912945 4.546711 1.360294 0.000000 9.513853 5.773098 2.192300 2.257472 0.000000 8.298802 1.439792 2.527971 3.329972 4.464778 0.000000 8.895506 2.425166 3.103223 4.054193 4.467969 1.544652 0.000000 6.765060 2.461872 3.109852 3.308282 4.795878 1.547856 2.393022 0.000000 8.248651 2.917010 4.385994 5.068793 5.673594 2.423048 1.545032 2.475937 0.000000 6.793296 2.964113 4.376510 4.686046 5.819665 2.431137 2.464877 1.546603 1.552406 0.000000 10.439564 3.062755 3.784032 4.994607 4.921712 2.664013 1.545046 3.870652 2.637849 3.891072 0.000000 8.928945 2.382112 1.457966 2.463286 3.612925 1.541869 2.597781 2.608463 3.849652 3.856297 3.241327 0.000000 6.073916 2.986188 3.869193 3.721715 5.675385 2.610927 3.828874 1.537017 3.830849 2.594685 5.204797 3.258501 0.000000 11.181050 3.034533 4.956845 6.181149 6.344282 3.346557 2.610182 4.607207 3.199624 4.441567 1.535420 4.052021 5.728701 0.000000 11.022928 4.518579 4.688312 5.809403 5.224263 3.952635 2.518906 4.876787 3.189937 4.626983 1.537754 4.518801 6.345174 2.514543 0.000000 4.562927 4.423768 4.878204 4.384946 6.333291 3.934710 4.902625 2.525000 4.614431 3.131054 6.390815 4.584501 1.511618 7.006192 7.346250 0.000000 9.692704 4.642172 1.344887 2.207829 1.326316 3.432358 3.445180 4.113710 4.821767 5.132670 3.752492 2.527544 5.094847 5.103533 4.280824 6.019374 0.000000 4.027498 5.398545 4.862787 4.026364 5.910324 4.616925 5.487213 3.226769 5.367968 3.986813 6.988547 4.973772 2.525504 7.832125 7.811525 1.400708 5.893551 0.000000 4.029170 5.112664 6.180795 5.766250 7.648792 4.880115 5.716008 3.478904 5.085446 3.539258 7.187737 5.755930 2.538878 7.622577 8.096165 1.397866 7.297331 2.402266 0.000000 2.735166 6.706922 6.130682 5.195176 6.915559 5.934251 6.673288 4.476944 6.381029 4.962075 8.200309 6.342912 3.814935 9.063740 8.901480 2.435211 7.062698 1.392558 2.787434 0.000000 2.734585 6.478971 7.232326 6.649261 8.464427 6.145153 6.866079 4.665405 6.144267 4.607968 8.374066 6.981007 3.825910 8.883416 9.156095 2.435103 8.282733 2.787434 1.395206 2.425577 0.000000 8.416641 5.653754 2.097328 1.321955 1.361247 4.340947 4.706460 4.325246 5.746039 5.523045 5.499547 3.501428 4.908401 6.848464 6.017083 5.389312 2.101484 4.804337 6.746196 5.775021 7.484343 0.000000 1.771043 7.150559 7.191342 6.390314 8.124940 6.573068 7.266614 5.053105 6.704631 5.205519 8.808759 7.210950 4.302965 9.518455 9.505291 2.791885 8.161473 2.396617 2.396886 1.391612 1.389436 7.048490 0.000000 8.677647 3.322104 2.680471 3.505977 3.603832 2.098088 1.096655 2.580810 2.133902 2.823593 2.119540 2.737472 4.075428 3.495552 2.603925 4.959247 2.774188 5.266152 5.897812 6.387246 6.923599 3.913529 7.118959 0.000000 6.532694 3.365666 2.689183 2.616708 4.002594 2.132961 2.668228 1.093674 2.938357 2.162018 4.145736 2.748028 2.137348 5.168523 4.936979 2.703667 3.567203 2.900400 3.834359 4.098137 4.812353 3.451357 4.899747 2.378507 0.000000 8.878076 2.879869 5.157539 5.942599 6.588365 2.921050 2.181855 3.190256 1.091467 2.184223 2.795310 4.381119 4.331755 2.791337 3.415791 5.198480 5.622291 6.132080 5.489002 7.146084 6.598491 6.700347 7.332868 3.031961 3.866297 0.000000 8.404362 3.988355 4.927757 5.550320 5.838283 3.351500 2.190301 3.261940 1.091679 2.211343 3.041680 4.649982 4.663375 3.748847 3.045452 5.227533 5.134867 5.818237 5.640393 6.685978 6.531263 6.017400 6.991533 2.368667 3.443338 1.757277 0.000000 6.079571 4.035343 4.879861 4.968505 6.015619 3.341264 3.218282 2.189454 2.213240 1.091756 4.659173 4.631802 3.074182 5.349104 5.139419 3.097732 5.542823 3.718727 3.369366 4.451157 4.161571 5.646584 4.625556 3.269338 2.366272 2.943673 2.385312 0.000000 6.786841 2.993282 5.174985 5.481275 6.795207 2.967145 3.221857 2.177255 2.189424 1.093276 4.491163 4.426777 2.667400 4.703303 5.336651 3.164099 6.042321 4.295584 3.208417 5.206758 4.345786 6.435926 5.207947 3.793503 3.027333 2.312277 2.920519 1.755366 0.000000 10.841318 3.299530 3.268745 4.590039 4.351569 2.821062 2.138746 4.193860 3.531909 4.574165 1.097429 2.828640 5.420882 2.137441 2.133708 6.684296 3.098149 7.171369 7.630650 8.441116 8.840197 5.036906 9.182371 2.438725 4.354301 3.788134 3.981747 5.351489 5.214140 0.000000 10.003517 2.591902 2.068672 3.287300 3.939647 2.158078 2.850223 3.526745 4.251876 4.575351 2.933829 1.089947 4.226151 3.580896 4.260687 5.615293 2.688602 6.060437 6.727670 7.431203 7.991986 4.133428 8.278083 3.121702 3.739212 4.615897 5.035161 5.429823 5.092695 2.259201 0.000000 8.704935 2.626169 2.064305 2.590654 4.207015 2.171558 3.527823 2.885056 4.585641 4.291109 4.238025 1.090844 2.980020 4.850052 5.578742 4.318719 3.301005 4.725532 5.504850 6.110718 6.739440 3.806940 6.975797 3.723581 3.116976 5.050196 5.467553 5.061763 4.689616 3.834208 1.762925 0.000000 6.521173 3.232360 3.448788 3.170116 5.305967 2.815121 4.219503 2.163797 4.570016 3.522692 5.470969 2.903763 1.094584 6.051260 6.690604 2.134163 4.766097 2.718933 3.320134 4.071435 4.501241 4.441071 4.779547 4.378749 2.492581 5.100075 5.421514 4.025134 3.695262 5.468053 3.881903 2.327345 0.000000 6.530939 2.719315 4.608082 4.651629 6.564110 2.896868 4.132324 2.167723 3.980099 2.817757 5.374881 3.700283 1.094382 5.601681 6.613426 2.137800 5.839707 3.400016 2.632549 4.562590 4.020017 5.884512 4.788060 4.627459 3.048651 4.206220 4.919366 3.469905 2.473653 5.665370 4.502806 3.353495 1.766009 0.000000 8.608612 0.965409 3.953827 4.582483 6.109996 1.976367 3.264429 2.625940 3.673985 3.354821 3.992647 2.585603 2.611394 3.943961 5.458612 4.080459 5.052203 5.110891 4.756666 6.425480 6.147051 5.804708 6.845503 4.044344 3.562360 3.663655 4.756406 4.373086 3.221399 4.114955 2.925624 2.410681 2.711251 2.168160 0.000000 11.014502 3.363418 5.675086 6.802425 7.054209 3.761185 2.905017 4.756363 2.928474 4.234257 2.187580 4.768455 5.877313 1.094353 2.798875 7.033886 5.878426 7.948341 7.467754 9.097191 8.678054 7.489521 9.406856 3.837332 5.393327 2.226663 3.375254 5.081817 4.359259 3.064660 4.471917 5.531117 6.377033 5.661698 4.263917 0.000000 12.251772 4.012431 5.608160 6.903807 6.806709 4.316534 3.537440 5.643982 4.203565 5.511289 2.166282 4.793177 6.769811 1.095265 2.712683 8.070852 5.563416 8.857661 8.714159 10.100659 9.975740 7.467677 10.591669 4.279178 6.137415 3.792065 4.613480 6.384963 5.790330 2.465284 4.134121 5.603535 7.022171 6.648822 4.876316 1.762978 0.000000 11.043871 2.390151 4.849584 6.044459 6.517085 3.094528 2.894582 4.435369 3.534903 4.475436 2.191384 3.701705 5.317586 1.089625 3.479719 6.695928 5.226635 7.606821 7.311256 8.890605 8.638690 6.873837 9.331912 3.877021 5.134258 3.085268 4.315738 5.493790 4.582878 2.494241 3.190895 4.306679 5.552737 5.059970 3.180398 1.766053 1.769917 0.000000 10.859003 4.800534 5.438466 6.460122 6.026561 4.337569 2.823931 5.037769 2.922573 4.444737 2.185178 5.193322 6.513783 2.784214 1.094970 7.397571 5.152979 7.938551 7.981187 8.940385 8.979873 6.711528 9.404706 3.014471 5.171756 3.002119 2.535791 4.860016 5.070633 3.059227 5.058733 6.212948 7.020995 6.712644 5.753001 2.622580 3.076105 3.805619 0.000000 12.111035 5.216112 5.368237 6.569605 5.781437 4.797719 3.479154 5.865756 4.209243 5.668040 2.181343 5.184560 7.293011 2.745073 1.094630 8.364988 4.821324 8.838411 9.129451 9.956359 10.219573 6.714318 10.581367 3.601774 5.946601 4.283245 4.085830 6.220724 6.318399 2.465186 4.723009 6.231844 7.570883 7.512786 6.153300 3.130030 2.484885 3.740435 1.765986 0.000000 10.732831 4.994459 4.355064 5.356330 4.477600 4.132429 2.731085 4.882733 3.491867 4.759134 2.192211 4.531466 6.389623 3.481744 1.094958 7.270406 3.736886 7.542072 8.113448 8.572723 9.085488 5.352801 9.276864 2.349801 4.697824 4.003964 3.188420 5.103199 5.627568 2.496913 4.402773 5.618688 6.680829 6.829441 5.878435 3.814303 3.722759 4.343833 1.769318 1.769551 0.000000 10.554268 4.681161 2.130820 3.234474 2.154844 3.633544 3.344234 4.596989 4.812680 5.427816 3.194924 2.849813 5.708816 4.514387 3.602284 6.752122 1.078647 6.771619 7.962036 7.967184 9.011899 3.159280 8.995292 2.806135 4.214616 5.488242 5.084798 5.928974 6.308700 2.393553 2.622046 3.761458 5.461449 6.326674 5.230131 5.362664 4.803808 4.747983 4.588638 3.962337 3.130166 0.000000 4.876983 5.331784 4.090680 3.088201 4.986383 4.378921 5.266993 3.199216 5.440111 4.249916 6.695829 4.433708 2.720762 7.668256 7.510952 2.153497 5.078552 1.085051 3.388101 2.141868 3.872466 3.804707 3.378171 4.910862 2.627100 6.289971 5.888604 4.086723 4.747186 6.731123 5.516963 4.195498 2.573447 3.744493 5.085054 7.921748 8.635575 7.459438 7.774141 8.494589 7.152199 6.028696 0.000000 4.876679 4.807063 6.540011 6.324451 8.185630 4.866330 5.689048 3.644716 4.935540 3.474807 7.066549 5.890003 2.747043 7.285844 8.035049 2.152589 7.675307 3.389481 1.084821 3.872216 2.142144 7.386907 3.376656 6.062494 4.261666 5.124494 5.574407 3.507083 2.827138 7.583663 6.762467 5.646590 3.623760 2.403690 4.433778 7.041628 8.375188 6.916140 7.855392 9.031459 8.196729 8.229550 4.290459 0.000000 2.872670 7.519215 6.449062 5.365898 6.923375 6.624404 7.306981 5.230189 7.122812 5.792330 8.807045 6.872588 4.681385 9.785670 9.425077 3.417086 7.268465 2.156709 3.870545 1.083120 3.405363 5.733177 2.154117 6.883810 4.673036 7.965355 7.345797 5.227501 6.153551 8.976679 7.958768 6.656288 4.790113 5.515512 7.263789 9.874637 10.790449 9.656155 9.513815 10.466539 8.985951 8.232577 2.473384 4.955314 0.000000 2.873449 7.154734 8.225330 7.700465 9.493240 6.955215 7.615021 5.512831 6.741772 5.246514 9.090190 7.891589 4.696230 9.486135 9.845699 3.416307 9.272556 3.870564 2.158728 3.406041 1.083134 8.544842 2.152668 7.746566 5.753085 7.076716 7.092691 4.784181 4.824311 9.631533 8.868109 7.655498 5.428328 4.707410 6.822165 9.179762 10.580501 9.240256 9.577273 10.904700 9.836243 9.958752 4.955590 2.472409 4.298211 0.000000 8.144851 6.577600 3.138240 2.102627 2.154625 5.263216 5.649704 5.021080 6.557408 6.188450 6.521900 4.489002 5.441797 7.886629 6.965517 5.663516 3.143988 4.829541 6.996898 5.592842 7.561351 1.079506 6.935732 4.814032 4.065966 7.553575 6.761893 6.163001 7.092747 6.099800 5.174966 4.666891 4.957320 6.477041 6.660038 8.485701 8.525118 7.915979 7.607346 7.682653 6.234641 4.173343 3.787696 7.755644 5.352616 8.632611 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3929314 0.1220537 0.1047766 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= 656 1.00D-06 EigRej= 9.95D-07 NBFU= 656 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 671 671 671 671 671 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1400.40315195320 -1400.40315195299 0.000000000216 -1400.40315195 2 1.395094974419e+03 -7.480256952559e+03 2.583814435996e+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 5.0782 244.15 0.0098 0.000 88 90 0.15619 88 91 -0.30417 89 90 0.56078 89 91 0.23780 -1400.21653100 2 Singlet-A 5.5690 222.63 0.2298 0.000 88 90 0.24462 89 90 -0.28344 89 91 0.58825 3 Singlet-A 5.7988 213.81 0.0006 0.000 89 92 -0.39457 89 93 0.36449 89 94 0.42788 4 Singlet-A 5.8291 212.70 0.0032 0.000 89 92 0.57564 89 93 0.25812 89 94 0.28975 5 Singlet-A 6.0498 204.94 0.0056 0.000 89 93 -0.40455 89 94 0.28127 89 95 0.49021 6 Singlet-A 6.1238 202.46 0.0301 0.000 87 90 0.65408 88 90 0.19037 7 Singlet-A 6.2341 198.88 0.0225 0.000 87 91 0.65222 88 91 0.16475 8 Singlet-A 6.2835 197.32 0.1022 0.000 84 90 -0.10195 84 92 0.41944 85 92 0.25327 86 92 0.22863 87 92 -0.13210 88 90 -0.16232 88 91 0.25059 89 90 0.12897 89 91 0.10686 9 Singlet-A 6.2861 197.24 0.2188 0.000 84 92 -0.24951 85 92 -0.16522 86 90 0.12076 86 92 -0.11937 87 90 0.18118 87 91 -0.10470 88 90 -0.27685 88 91 0.31223 88 92 0.12166 89 90 0.17733 89 91 0.17154 89 95 0.15381 89 96 0.10597 10 Singlet-A 6.3495 195.26 0.1110 0.000 84 92 0.14591 85 92 0.15384 87 92 0.52090 88 90 -0.13741 88 91 -0.20553 88 92 0.23131 PT69561.400S Sun Sep 5 17:05:57 2021 GINC-CIBELES2-323 PAULAPLA 05-Sep-2021 0 Electronic spectrum ipconazole_RSR CONF242 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1400.403152 RMSD=1.529e-09 PG=C01 [X(C18H24Cl1N3O1)] 0 5.5856725829 2.6859913462 -1.3974367956 0 -2.4529036909 0.6228624159 1.8209378703 0 -1.058148301 -2.6640155746 0.7785367996 0 0.2892921713 -2.816913604 0.6716422747 0 -0.7792273216 -4.3407487325 -0.6060015574 0 -1.8351164121 -0.2599960062 0.8660021218 0 -2.7248149908 -0.324166152 -0.3950564987 0 -0.5389391348 0.3637206382 0.2943739549 0 -2.4919887701 1.0486701502 -1.0645612476 0 -1.0565861039 1.4721218444 -0.6519192033 0 -4.1866044381 -0.8061010064 -0.2606030993 0 -1.6500433915 -1.6080699677 1.5911269758 0 0.4857345406 0.8396687148 1.3364571133 0 -5.1364890897 0.1384898795 0.4897187416 0 -4.7563619748 -1.1194480582 -1.6541152071 0 1.7679782661 1.3111514982 0.6895063971 0 -1.6740428585 -3.5800624455 0.0102577982 0 2.6859009015 0.3815734021 0.1842475531 0 2.0527491532 2.6714783296 0.5396883766 0 3.8544468685 0.7905950036 -0.4532632678 0 3.216963754 3.1035259505 -0.0963452033 0 0.4047146394 -3.8320060065 -0.167303386 0 4.1037868863 2.1531307867 -0.5870861331 0 -2.2289736992 -1.0686701347 -1.029491362 0 -0.059621298 -0.4148329367 -0.3058186152 0 -3.2185889262 1.7786142938 -0.7032664068 0 -2.6103067018 0.9842171279 -2.1478937757 0 -0.3939305775 1.5939144008 -1.5109800997 0 -1.0763665447 2.431054727 -0.1272213457 0 -4.1596632661 -1.7526003932 0.2941608064 0 -2.6218851884 -1.960962354 1.9360540265 0 -1.0119986897 -1.4758258221 2.4659700835 0 0.7160847764 0.0188301808 2.0229527894 0 0.0602755612 1.6558348748 1.9285119441 0 -1.8311235873 0.790206376 2.5402437415 0 -5.2270122332 1.103038044 -0.0192618562 0 -6.1385148179 -0.3016849124 0.5321069063 0 -4.8042892873 0.3275919032 1.5100945384 0 -4.8447261172 -0.2097943764 -2.2571742907 0 -5.7549322336 -1.5609085634 -1.5754686673 0 -4.1207216852 -1.8232372961 -2.2014488969 0 -2.7477337407 -3.6518906451 -0.0639577753 0 2.4853797269 -0.6795699855 0.2896147269 0 1.3583810398 3.4114420025 0.9232806302 0 4.5585406129 0.0624357827 -0.8369104216 0 3.426594532 4.1605600992 -0.2054893874 0 1.3673625977 -4.2188096443 -0.4656756777 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/CONF24 #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 CONF242 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 2101.0083214223 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 -0.0582086785 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 8.901300 0.000000 8.803283 3.719611 0.000000 7.912945 4.546711 1.360294 0.000000 9.513853 5.773098 2.192300 2.257472 0.000000 8.298802 1.439792 2.527971 3.329972 4.464778 0.000000 8.895506 2.425166 3.103223 4.054193 4.467969 1.544652 0.000000 6.765060 2.461872 3.109852 3.308282 4.795878 1.547856 2.393022 0.000000 8.248651 2.917010 4.385994 5.068793 5.673594 2.423048 1.545032 2.475937 0.000000 6.793296 2.964113 4.376510 4.686046 5.819665 2.431137 2.464877 1.546603 1.552406 0.000000 10.439564 3.062755 3.784032 4.994607 4.921712 2.664013 1.545046 3.870652 2.637849 3.891072 0.000000 8.928945 2.382112 1.457966 2.463286 3.612925 1.541869 2.597781 2.608463 3.849652 3.856297 3.241327 0.000000 6.073916 2.986188 3.869193 3.721715 5.675385 2.610927 3.828874 1.537017 3.830849 2.594685 5.204797 3.258501 0.000000 11.181050 3.034533 4.956845 6.181149 6.344282 3.346557 2.610182 4.607207 3.199624 4.441567 1.535420 4.052021 5.728701 0.000000 11.022928 4.518579 4.688312 5.809403 5.224263 3.952635 2.518906 4.876787 3.189937 4.626983 1.537754 4.518801 6.345174 2.514543 0.000000 4.562927 4.423768 4.878204 4.384946 6.333291 3.934710 4.902625 2.525000 4.614431 3.131054 6.390815 4.584501 1.511618 7.006192 7.346250 0.000000 9.692704 4.642172 1.344887 2.207829 1.326316 3.432358 3.445180 4.113710 4.821767 5.132670 3.752492 2.527544 5.094847 5.103533 4.280824 6.019374 0.000000 4.027498 5.398545 4.862787 4.026364 5.910324 4.616925 5.487213 3.226769 5.367968 3.986813 6.988547 4.973772 2.525504 7.832125 7.811525 1.400708 5.893551 0.000000 4.029170 5.112664 6.180795 5.766250 7.648792 4.880115 5.716008 3.478904 5.085446 3.539258 7.187737 5.755930 2.538878 7.622577 8.096165 1.397866 7.297331 2.402266 0.000000 2.735166 6.706922 6.130682 5.195176 6.915559 5.934251 6.673288 4.476944 6.381029 4.962075 8.200309 6.342912 3.814935 9.063740 8.901480 2.435211 7.062698 1.392558 2.787434 0.000000 2.734585 6.478971 7.232326 6.649261 8.464427 6.145153 6.866079 4.665405 6.144267 4.607968 8.374066 6.981007 3.825910 8.883416 9.156095 2.435103 8.282733 2.787434 1.395206 2.425577 0.000000 8.416641 5.653754 2.097328 1.321955 1.361247 4.340947 4.706460 4.325246 5.746039 5.523045 5.499547 3.501428 4.908401 6.848464 6.017083 5.389312 2.101484 4.804337 6.746196 5.775021 7.484343 0.000000 1.771043 7.150559 7.191342 6.390314 8.124940 6.573068 7.266614 5.053105 6.704631 5.205519 8.808759 7.210950 4.302965 9.518455 9.505291 2.791885 8.161473 2.396617 2.396886 1.391612 1.389436 7.048490 0.000000 8.677647 3.322104 2.680471 3.505977 3.603832 2.098088 1.096655 2.580810 2.133902 2.823593 2.119540 2.737472 4.075428 3.495552 2.603925 4.959247 2.774188 5.266152 5.897812 6.387246 6.923599 3.913529 7.118959 0.000000 6.532694 3.365666 2.689183 2.616708 4.002594 2.132961 2.668228 1.093674 2.938357 2.162018 4.145736 2.748028 2.137348 5.168523 4.936979 2.703667 3.567203 2.900400 3.834359 4.098137 4.812353 3.451357 4.899747 2.378507 0.000000 8.878076 2.879869 5.157539 5.942599 6.588365 2.921050 2.181855 3.190256 1.091467 2.184223 2.795310 4.381119 4.331755 2.791337 3.415791 5.198480 5.622291 6.132080 5.489002 7.146084 6.598491 6.700347 7.332868 3.031961 3.866297 0.000000 8.404362 3.988355 4.927757 5.550320 5.838283 3.351500 2.190301 3.261940 1.091679 2.211343 3.041680 4.649982 4.663375 3.748847 3.045452 5.227533 5.134867 5.818237 5.640393 6.685978 6.531263 6.017400 6.991533 2.368667 3.443338 1.757277 0.000000 6.079571 4.035343 4.879861 4.968505 6.015619 3.341264 3.218282 2.189454 2.213240 1.091756 4.659173 4.631802 3.074182 5.349104 5.139419 3.097732 5.542823 3.718727 3.369366 4.451157 4.161571 5.646584 4.625556 3.269338 2.366272 2.943673 2.385312 0.000000 6.786841 2.993282 5.174985 5.481275 6.795207 2.967145 3.221857 2.177255 2.189424 1.093276 4.491163 4.426777 2.667400 4.703303 5.336651 3.164099 6.042321 4.295584 3.208417 5.206758 4.345786 6.435926 5.207947 3.793503 3.027333 2.312277 2.920519 1.755366 0.000000 10.841318 3.299530 3.268745 4.590039 4.351569 2.821062 2.138746 4.193860 3.531909 4.574165 1.097429 2.828640 5.420882 2.137441 2.133708 6.684296 3.098149 7.171369 7.630650 8.441116 8.840197 5.036906 9.182371 2.438725 4.354301 3.788134 3.981747 5.351489 5.214140 0.000000 10.003517 2.591902 2.068672 3.287300 3.939647 2.158078 2.850223 3.526745 4.251876 4.575351 2.933829 1.089947 4.226151 3.580896 4.260687 5.615293 2.688602 6.060437 6.727670 7.431203 7.991986 4.133428 8.278083 3.121702 3.739212 4.615897 5.035161 5.429823 5.092695 2.259201 0.000000 8.704935 2.626169 2.064305 2.590654 4.207015 2.171558 3.527823 2.885056 4.585641 4.291109 4.238025 1.090844 2.980020 4.850052 5.578742 4.318719 3.301005 4.725532 5.504850 6.110718 6.739440 3.806940 6.975797 3.723581 3.116976 5.050196 5.467553 5.061763 4.689616 3.834208 1.762925 0.000000 6.521173 3.232360 3.448788 3.170116 5.305967 2.815121 4.219503 2.163797 4.570016 3.522692 5.470969 2.903763 1.094584 6.051260 6.690604 2.134163 4.766097 2.718933 3.320134 4.071435 4.501241 4.441071 4.779547 4.378749 2.492581 5.100075 5.421514 4.025134 3.695262 5.468053 3.881903 2.327345 0.000000 6.530939 2.719315 4.608082 4.651629 6.564110 2.896868 4.132324 2.167723 3.980099 2.817757 5.374881 3.700283 1.094382 5.601681 6.613426 2.137800 5.839707 3.400016 2.632549 4.562590 4.020017 5.884512 4.788060 4.627459 3.048651 4.206220 4.919366 3.469905 2.473653 5.665370 4.502806 3.353495 1.766009 0.000000 8.608612 0.965409 3.953827 4.582483 6.109996 1.976367 3.264429 2.625940 3.673985 3.354821 3.992647 2.585603 2.611394 3.943961 5.458612 4.080459 5.052203 5.110891 4.756666 6.425480 6.147051 5.804708 6.845503 4.044344 3.562360 3.663655 4.756406 4.373086 3.221399 4.114955 2.925624 2.410681 2.711251 2.168160 0.000000 11.014502 3.363418 5.675086 6.802425 7.054209 3.761185 2.905017 4.756363 2.928474 4.234257 2.187580 4.768455 5.877313 1.094353 2.798875 7.033886 5.878426 7.948341 7.467754 9.097191 8.678054 7.489521 9.406856 3.837332 5.393327 2.226663 3.375254 5.081817 4.359259 3.064660 4.471917 5.531117 6.377033 5.661698 4.263917 0.000000 12.251772 4.012431 5.608160 6.903807 6.806709 4.316534 3.537440 5.643982 4.203565 5.511289 2.166282 4.793177 6.769811 1.095265 2.712683 8.070852 5.563416 8.857661 8.714159 10.100659 9.975740 7.467677 10.591669 4.279178 6.137415 3.792065 4.613480 6.384963 5.790330 2.465284 4.134121 5.603535 7.022171 6.648822 4.876316 1.762978 0.000000 11.043871 2.390151 4.849584 6.044459 6.517085 3.094528 2.894582 4.435369 3.534903 4.475436 2.191384 3.701705 5.317586 1.089625 3.479719 6.695928 5.226635 7.606821 7.311256 8.890605 8.638690 6.873837 9.331912 3.877021 5.134258 3.085268 4.315738 5.493790 4.582878 2.494241 3.190895 4.306679 5.552737 5.059970 3.180398 1.766053 1.769917 0.000000 10.859003 4.800534 5.438466 6.460122 6.026561 4.337569 2.823931 5.037769 2.922573 4.444737 2.185178 5.193322 6.513783 2.784214 1.094970 7.397571 5.152979 7.938551 7.981187 8.940385 8.979873 6.711528 9.404706 3.014471 5.171756 3.002119 2.535791 4.860016 5.070633 3.059227 5.058733 6.212948 7.020995 6.712644 5.753001 2.622580 3.076105 3.805619 0.000000 12.111035 5.216112 5.368237 6.569605 5.781437 4.797719 3.479154 5.865756 4.209243 5.668040 2.181343 5.184560 7.293011 2.745073 1.094630 8.364988 4.821324 8.838411 9.129451 9.956359 10.219573 6.714318 10.581367 3.601774 5.946601 4.283245 4.085830 6.220724 6.318399 2.465186 4.723009 6.231844 7.570883 7.512786 6.153300 3.130030 2.484885 3.740435 1.765986 0.000000 10.732831 4.994459 4.355064 5.356330 4.477600 4.132429 2.731085 4.882733 3.491867 4.759134 2.192211 4.531466 6.389623 3.481744 1.094958 7.270406 3.736886 7.542072 8.113448 8.572723 9.085488 5.352801 9.276864 2.349801 4.697824 4.003964 3.188420 5.103199 5.627568 2.496913 4.402773 5.618688 6.680829 6.829441 5.878435 3.814303 3.722759 4.343833 1.769318 1.769551 0.000000 10.554268 4.681161 2.130820 3.234474 2.154844 3.633544 3.344234 4.596989 4.812680 5.427816 3.194924 2.849813 5.708816 4.514387 3.602284 6.752122 1.078647 6.771619 7.962036 7.967184 9.011899 3.159280 8.995292 2.806135 4.214616 5.488242 5.084798 5.928974 6.308700 2.393553 2.622046 3.761458 5.461449 6.326674 5.230131 5.362664 4.803808 4.747983 4.588638 3.962337 3.130166 0.000000 4.876983 5.331784 4.090680 3.088201 4.986383 4.378921 5.266993 3.199216 5.440111 4.249916 6.695829 4.433708 2.720762 7.668256 7.510952 2.153497 5.078552 1.085051 3.388101 2.141868 3.872466 3.804707 3.378171 4.910862 2.627100 6.289971 5.888604 4.086723 4.747186 6.731123 5.516963 4.195498 2.573447 3.744493 5.085054 7.921748 8.635575 7.459438 7.774141 8.494589 7.152199 6.028696 0.000000 4.876679 4.807063 6.540011 6.324451 8.185630 4.866330 5.689048 3.644716 4.935540 3.474807 7.066549 5.890003 2.747043 7.285844 8.035049 2.152589 7.675307 3.389481 1.084821 3.872216 2.142144 7.386907 3.376656 6.062494 4.261666 5.124494 5.574407 3.507083 2.827138 7.583663 6.762467 5.646590 3.623760 2.403690 4.433778 7.041628 8.375188 6.916140 7.855392 9.031459 8.196729 8.229550 4.290459 0.000000 2.872670 7.519215 6.449062 5.365898 6.923375 6.624404 7.306981 5.230189 7.122812 5.792330 8.807045 6.872588 4.681385 9.785670 9.425077 3.417086 7.268465 2.156709 3.870545 1.083120 3.405363 5.733177 2.154117 6.883810 4.673036 7.965355 7.345797 5.227501 6.153551 8.976679 7.958768 6.656288 4.790113 5.515512 7.263789 9.874637 10.790449 9.656155 9.513815 10.466539 8.985951 8.232577 2.473384 4.955314 0.000000 2.873449 7.154734 8.225330 7.700465 9.493240 6.955215 7.615021 5.512831 6.741772 5.246514 9.090190 7.891589 4.696230 9.486135 9.845699 3.416307 9.272556 3.870564 2.158728 3.406041 1.083134 8.544842 2.152668 7.746566 5.753085 7.076716 7.092691 4.784181 4.824311 9.631533 8.868109 7.655498 5.428328 4.707410 6.822165 9.179762 10.580501 9.240256 9.577273 10.904700 9.836243 9.958752 4.955590 2.472409 4.298211 0.000000 8.144851 6.577600 3.138240 2.102627 2.154625 5.263216 5.649704 5.021080 6.557408 6.188450 6.521900 4.489002 5.441797 7.886629 6.965517 5.663516 3.143988 4.829541 6.996898 5.592842 7.561351 1.079506 6.935732 4.814032 4.065966 7.553575 6.761893 6.163001 7.092747 6.099800 5.174966 4.666891 4.957320 6.477041 6.660038 8.485701 8.525118 7.915979 7.607346 7.682653 6.234641 4.173343 3.787696 7.755644 5.352616 8.632611 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3929314 0.1220537 0.1047766 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 1121 RedAO= T EigKep= 1.23D-06 NBF= 1121 NBsUse= 1116 1.00D-06 EigRej= 8.45D-07 NBFU= 1116 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1237 1237 1237 1237 1237 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1400.40950332904 -1400.46757458304 -0.058071253997 -1400.46753976822 0.000034814823 -1400.46784786117 -0.000308092949 -1400.46787750745 -0.000029646282 -1400.46788124410 -0.000003736652 -1400.46788154719 -0.000000303085 -1400.46788157259 -0.000000025404 -1400.46788157661 -0.000000004025 -1400.46788157695 -0.000000000333 -1400.46788157712 -0.000000000171 -1400.46788157694 0.000000000179 -1400.46788158 12 1.394813329459e+03 -7.480336889493e+03 2.584111288267e+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. PT52593.800S Sun Sep 5 17:42:35 2021 GINC-CIBELES2-323 PAULAPLA 05-Sep-2021 0 Single Point ipconazole_RSR CONF242 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1400.4678816 RMSD=3.281e-09 Dipole=-1.454953,0.29786,1.1957025 Quadrupole=-4.9789715,-2.9163776,7.8953491,-2.9566536,0.7918146,-1.5596021 PG=C01 [X(C18H24Cl1N3O1)] 0 5.5856725829 2.6859913462 -1.3974367956 0 -2.4529036909 0.6228624159 1.8209378703 0 -1.058148301 -2.6640155746 0.7785367996 0 0.2892921713 -2.816913604 0.6716422747 0 -0.7792273216 -4.3407487325 -0.6060015574 0 -1.8351164121 -0.2599960062 0.8660021218 0 -2.7248149908 -0.324166152 -0.3950564987 0 -0.5389391348 0.3637206382 0.2943739549 0 -2.4919887701 1.0486701502 -1.0645612476 0 -1.0565861039 1.4721218444 -0.6519192033 0 -4.1866044381 -0.8061010064 -0.2606030993 0 -1.6500433915 -1.6080699677 1.5911269758 0 0.4857345406 0.8396687148 1.3364571133 0 -5.1364890897 0.1384898795 0.4897187416 0 -4.7563619748 -1.1194480582 -1.6541152071 0 1.7679782661 1.3111514982 0.6895063971 0 -1.6740428585 -3.5800624455 0.0102577982 0 2.6859009015 0.3815734021 0.1842475531 0 2.0527491532 2.6714783296 0.5396883766 0 3.8544468685 0.7905950036 -0.4532632678 0 3.216963754 3.1035259505 -0.0963452033 0 0.4047146394 -3.8320060065 -0.167303386 0 4.1037868863 2.1531307867 -0.5870861331 0 -2.2289736992 -1.0686701347 -1.029491362 0 -0.059621298 -0.4148329367 -0.3058186152 0 -3.2185889262 1.7786142938 -0.7032664068 0 -2.6103067018 0.9842171279 -2.1478937757 0 -0.3939305775 1.5939144008 -1.5109800997 0 -1.0763665447 2.431054727 -0.1272213457 0 -4.1596632661 -1.7526003932 0.2941608064 0 -2.6218851884 -1.960962354 1.9360540265 0 -1.0119986897 -1.4758258221 2.4659700835 0 0.7160847764 0.0188301808 2.0229527894 0 0.0602755612 1.6558348748 1.9285119441 0 -1.8311235873 0.790206376 2.5402437415 0 -5.2270122332 1.103038044 -0.0192618562 0 -6.1385148179 -0.3016849124 0.5321069063 0 -4.8042892873 0.3275919032 1.5100945384 0 -4.8447261172 -0.2097943764 -2.2571742907 0 -5.7549322336 -1.5609085634 -1.5754686673 0 -4.1207216852 -1.8232372961 -2.2014488969 0 -2.7477337407 -3.6518906451 -0.0639577753 0 2.4853797269 -0.6795699855 0.2896147269 0 1.3583810398 3.4114420025 0.9232806302 0 4.5585406129 0.0624357827 -0.8369104216 0 3.426594532 4.1605600992 -0.2054893874 0 1.3673625977 -4.2188096443 -0.4656756777