Gaussian 16 GINC-DEPAZ02 PAULAPLA Optimization metconazole_trans CONF13 octanol EM64L-G16RevC.01 26-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 44 44 85 85 624 (5D, 7F) 6-311+G(d,p) 126 126 C1[X(C17H22ClN3O)] C1[X(C17H22ClN3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 297.6543999999998 0 1 AuxInfo=1/0/N:13,14,17,18,19,20,10,9,12,11,21,16,15,8,22,7,6,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,19.2,20.2/rA:44ClONN2N2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s3s6;s8;s7;s7;s12;s3s5;s15;s15;s17;s18;s4s5;s1s19s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s2;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2587781/Gau-29263.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2587781/" chk=/home/paulapla/almacen/ADAMA/censo_results/metconazole_trans/octanol/CONF13 #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 metconazole_trans CONF13 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 35 16 14 14 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 (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 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 12 12 12 13 13 13 14 14 14 15 15 16 17 17 18 18 19 19 20 20 21 22 6 38 4 11 16 21 16 21 7 8 11 9 13 14 10 12 23 10 24 25 26 27 28 29 15 30 31 32 33 34 35 36 37 17 18 39 19 40 20 41 22 42 22 43 44 1.7344 1.4167 0.9628 1.3356 1.4483 1.3345 1.3082 1.3121 1.3466 1.5586 1.5615 1.5312 1.5344 1.5246 1.5317 1.5482 1.5361 1.0942 1.5292 1.0952 1.0919 1.0926 1.0901 1.087 1.0916 1.5038 1.0922 1.0903 1.0929 1.0896 1.0921 1.09 1.0918 1.0919 1.391 1.3943 1.0778 1.3886 1.0834 1.3851 1.0841 1.3843 1.0818 1.3869 1.0818 1.0791 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 4 4 11 3 16 2 2 2 7 7 8 6 6 6 9 9 13 6 6 6 10 10 12 7 7 7 10 10 24 8 8 8 9 9 26 3 3 3 6 6 28 8 8 8 15 15 30 7 7 7 32 32 33 7 7 7 35 35 36 12 12 17 3 3 5 15 15 19 15 15 20 17 17 22 18 18 22 4 4 5 1 1 19 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 38 11 16 16 21 21 7 8 11 8 11 11 9 13 14 13 14 14 10 12 23 12 23 23 10 24 25 24 25 25 9 26 27 26 27 27 6 28 29 28 29 29 15 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 17 18 18 5 39 39 19 40 40 20 41 41 22 42 42 22 43 43 5 44 44 19 20 20 109.6945 122.1222 109.527 128.3494 102.9358 102.5702 109.7792 109.0219 104.2675 104.9562 111.8829 116.8801 100.9643 113.4083 112.0899 112.1083 109.8886 108.2711 104.9906 117.6884 106.1076 111.7336 110.0177 106.0913 104.9553 110.3281 112.1595 110.9685 112.6436 105.8858 106.3772 110.0743 112.2522 109.7325 112.2821 106.1497 113.8926 107.3291 107.2533 111.8958 109.2685 106.869 111.0569 110.8719 110.2178 109.3309 108.4417 106.7977 112.1862 112.65 110.0128 107.6354 106.7777 107.2858 113.8989 112.0968 109.6954 107.3588 106.6857 106.7206 121.9725 120.0028 118.0192 110.2584 123.2748 126.4621 121.4029 119.8633 118.7322 121.5114 119.7539 118.7334 119.1401 120.1942 120.6656 119.059 120.2526 120.6879 114.7077 121.8237 123.4655 119.6408 119.4923 120.8665 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 38 38 38 11 16 4 4 4 16 16 16 4 4 11 11 3 3 21 21 16 16 2 2 2 8 8 8 11 11 11 2 2 2 7 7 7 11 11 11 2 2 2 7 7 7 8 8 8 6 6 6 13 13 13 14 14 14 6 6 6 9 9 9 14 14 14 6 6 6 9 9 9 13 13 13 6 6 6 12 12 12 23 23 23 6 6 6 10 10 10 23 23 23 7 7 7 24 24 24 25 25 25 8 8 30 30 31 31 12 12 18 18 12 12 17 17 15 15 40 40 15 15 41 41 17 17 42 42 18 18 43 43 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 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 12 12 12 12 12 12 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 6 6 6 4 4 11 11 11 11 11 11 16 16 16 16 21 21 16 16 21 21 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 7 8 11 21 21 6 28 29 6 28 29 5 39 5 39 5 44 3 39 4 44 9 13 14 9 13 14 9 13 14 10 12 23 10 12 23 10 12 23 3 28 29 3 28 29 3 28 29 10 24 25 10 24 25 10 24 25 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 9 26 27 9 26 27 9 26 27 15 30 31 15 30 31 15 30 31 8 26 27 8 26 27 8 26 27 17 18 17 18 17 18 19 40 19 40 20 41 20 41 22 42 22 42 22 43 22 43 1 20 1 20 1 19 1 19 -67.0832 47.3782 172.9082 179.4073 -0.204 -100.9959 23.4402 137.9727 78.5369 -157.027 -42.4945 0.0513 -179.2096 -179.5289 1.2102 0.2982 179.6716 0.1214 179.353 -0.2695 -179.6313 78.4482 -41.6582 -164.6414 -38.5892 -158.6956 78.3212 -166.2951 73.5985 -49.3847 -96.0237 138.9868 20.475 21.5305 -103.459 138.0292 146.1355 21.146 -97.3658 -48.6722 -170.6199 71.2288 -167.2541 70.7982 -47.3531 71.7216 -50.2262 -168.3775 41.4102 -78.191 164.0301 162.44 42.8388 -74.9402 -77.1079 163.291 45.512 -63.115 58.533 178.1795 -176.6659 -55.0179 64.6286 61.9478 -176.4042 -56.7577 -53.067 69.0808 -172.551 58.3473 -179.5049 -61.1367 -178.9063 -56.7585 61.6097 4.1587 -114.6618 127.3369 132.8104 13.9899 -104.0113 -109.6221 131.5574 13.5561 -172.7999 65.4361 -52.5997 65.623 -56.1411 -174.1769 -54.2794 -176.0435 65.9207 -28.8374 90.207 -151.997 90.3352 -150.6204 -32.8243 -151.1436 -32.0992 85.6968 -105.4313 73.6986 17.2279 -163.6422 133.3203 -47.5498 178.9036 -1.5511 -0.2428 179.3025 -178.8821 1.5408 0.2818 -179.2953 -0.0184 179.8519 -179.5687 0.3015 -0.0581 -179.8212 179.5232 -0.2399 -179.9823 0.2523 0.1481 -179.6174 -179.9805 -0.2147 -0.2184 179.5474 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 646 A 624 A 985 646 1975.2433725706 44 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= 624 RedAO= T EigKep= 1.09D-06 NBF= 624 NBsUse= 622 1.00D-06 EigRej= 8.47D-07 NBFU= 622 Berny optimization. local minimum Step number 29 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00155 0.00242 0.00325 0.00376 0.00417 0.00494 0.00558 0.00738 0.01067 0.01223 0.01606 0.02168 0.02219 0.02228 0.02252 0.02266 0.02274 0.02279 0.02290 0.02301 0.02384 0.02706 0.02860 0.03817 0.04208 0.04356 0.04551 0.04779 0.04841 0.04981 0.05135 0.05205 0.05278 0.05332 0.05426 0.05552 0.05628 0.05682 0.05697 0.05867 0.06235 0.06494 0.06924 0.07147 0.07349 0.08028 0.09447 0.09645 0.10176 0.10434 0.10945 0.12833 0.13190 0.13347 0.15267 0.15927 0.15948 0.15987 0.15996 0.16001 0.16006 0.16007 0.16019 0.16045 0.16093 0.16210 0.16384 0.17241 0.18161 0.20652 0.21336 0.22013 0.22801 0.23292 0.23750 0.24331 0.24977 0.25024 0.25458 0.25914 0.27159 0.27567 0.28190 0.28523 0.29145 0.29382 0.30041 0.30234 0.31524 0.32847 0.34230 0.34353 0.34480 0.34492 0.34533 0.34577 0.34598 0.34609 0.34662 0.34688 0.34825 0.34920 0.34958 0.35357 0.35518 0.35587 0.35616 0.35783 0.35837 0.36113 0.36175 0.37018 0.38733 0.43054 0.43252 0.43465 0.47152 0.47755 0.48038 0.49705 0.50949 0.53052 0.55055 0.59092 0.61152 0.69022 -1.83802636e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 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 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 3.34632 2.73337 1.82224 2.57568 2.77383 2.54290 2.49672 2.50904 2.56997 2.97703 2.97064 2.89540 2.91817 2.89538 2.91484 2.94088 2.92037 2.06609 2.90063 2.07125 2.06604 2.06551 2.06312 2.05175 2.06247 2.85662 2.06459 2.05988 2.06825 2.06188 2.06887 2.06234 2.06594 2.06757 2.64155 2.64721 2.03324 2.63667 2.04978 2.63130 2.05103 2.62528 2.04672 2.63005 2.04683 2.04009 1.91406 2.09985 1.90537 2.27576 1.79851 1.79737 1.91179 1.90028 1.81423 1.83651 1.95237 2.04701 1.76089 1.98023 1.95449 1.95435 1.91781 1.89379 1.83712 2.04097 1.84803 1.95789 1.91652 1.85907 1.83157 1.91567 1.95103 1.93372 1.97029 1.86252 1.85225 1.91382 1.95490 1.91660 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1.83156 1.91567 1.95103 1.93373 1.97029 1.86251 1.85225 1.91382 1.95489 1.91662 1.96579 1.86084 2.00974 1.84275 1.88209 1.93744 1.89737 1.89040 1.94873 1.92027 1.92089 1.91087 1.89201 1.86916 1.95095 1.95274 1.91223 1.88524 1.87496 1.88490 1.97459 1.94711 1.90670 1.88305 1.87569 1.87267 2.12315 2.09753 2.06235 1.92545 2.14250 2.21522 2.11884 2.08879 2.07555 2.11950 2.08715 2.07654 2.07358 2.10548 2.10412 2.07299 2.10681 2.10338 1.99797 2.12689 2.15832 2.08272 2.08136 2.11910 -1.19463 0.80501 2.99959 -3.09025 -0.01284 -2.17762 -0.03393 1.98399 1.04360 -3.09590 -1.07798 0.01395 -3.13235 3.08277 -0.06352 0.00792 -3.13417 -0.00849 3.13805 0.00010 -3.14099 1.40152 -0.69164 -2.84282 -0.63869 -2.73184 1.40016 -2.87966 1.31037 -0.84081 -1.73251 2.36414 0.29703 0.31557 -1.87097 2.34511 2.49853 0.31200 -1.75511 -1.01392 -3.10620 1.09936 -3.07511 1.11580 -0.96183 1.08415 -1.00813 -3.08575 0.73012 -1.34851 2.87156 2.84172 0.76309 -1.30002 -1.33561 2.86895 0.80583 -1.11942 0.99756 3.08744 -3.09872 -0.98174 1.10814 1.06473 -3.10148 -1.01160 -0.88496 1.24212 -2.97353 1.05696 -3.09914 -1.03160 -3.08419 -0.95710 1.11043 0.13673 -1.93238 2.28857 2.37416 0.30505 -1.75719 -1.84535 2.36872 0.30649 -3.08428 1.07346 -0.98225 1.07425 -1.05120 -3.10692 -1.02314 3.13459 1.07888 -0.55036 1.51690 -2.69534 1.51611 -2.69981 -0.62887 -2.67930 -0.61204 1.45891 -1.84034 1.28155 0.29053 -2.87077 2.32400 -0.83729 3.11858 -0.02621 -0.00369 3.13470 -3.11849 0.02645 0.00408 -3.13417 -0.00066 3.13973 -3.13908 0.00131 -0.00011 -3.13767 3.13816 0.00060 -3.14081 0.00483 0.00199 -3.13556 3.14118 -0.00446 -0.00443 3.13312 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.000331 0.000078 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.039311e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 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 12 12 12 13 13 13 14 14 14 15 15 16 17 17 18 18 19 19 20 20 21 22 6 38 4 11 16 21 16 21 7 8 11 9 13 14 10 12 23 10 24 25 26 27 28 29 15 30 31 32 33 34 35 36 37 17 18 39 19 40 20 41 22 42 22 43 44 1.7708 1.4464 0.9643 1.363 1.4678 1.3456 1.3212 1.3277 1.36 1.5754 1.572 1.5322 1.5442 1.5322 1.5425 1.5562 1.5454 1.0933 1.5349 1.0961 1.0933 1.093 1.0918 1.0857 1.0914 1.5117 1.0925 1.09 1.0945 1.0911 1.0948 1.0913 1.0932 1.0941 1.3978 1.4008 1.0759 1.3953 1.0847 1.3924 1.0854 1.3892 1.0831 1.3918 1.0831 1.0796 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 4 4 11 3 16 2 2 2 7 7 8 6 6 6 9 9 13 6 6 6 10 10 12 7 7 7 10 10 24 8 8 8 9 9 26 3 3 3 6 6 28 8 8 8 15 15 30 7 7 7 32 32 33 7 7 7 35 35 36 12 12 17 3 3 5 15 15 19 15 15 20 17 17 22 18 18 22 4 4 5 1 1 19 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 38 11 16 16 21 21 7 8 11 8 11 11 9 13 14 13 14 14 10 12 23 12 23 23 10 24 25 24 25 25 9 26 27 26 27 27 6 28 29 28 29 29 15 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 17 18 18 5 39 39 19 40 40 20 41 41 22 42 42 22 43 43 5 44 44 19 20 20 109.6677 120.3126 109.1695 130.3914 103.047 102.9815 109.5374 108.8781 103.948 105.2242 111.8626 117.2851 100.8917 113.4591 111.9841 111.9763 109.8825 108.5059 105.2591 116.9389 105.8846 112.1787 109.8088 106.5171 104.9409 109.7596 111.7861 110.7938 112.8892 106.7143 106.126 109.654 112.0074 109.8133 112.6318 106.6182 115.1501 105.5824 107.8355 111.007 108.7112 108.3119 111.6541 110.0224 110.0574 109.4849 108.4046 107.096 111.781 111.8836 109.5629 108.016 107.4273 107.9969 113.1356 111.5609 109.2459 107.8906 107.4695 107.2962 121.6477 120.1793 118.1638 110.3209 122.7556 126.9229 121.4006 119.6787 118.9205 121.4382 119.5846 118.9769 118.8078 120.6353 120.5569 118.7737 120.7112 120.5147 114.4752 121.8623 123.6625 119.3312 119.2533 121.415 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 38 38 38 11 16 4 4 4 16 16 16 4 4 11 11 3 3 21 21 16 16 2 2 2 8 8 8 11 11 11 2 2 2 7 7 7 11 11 11 2 2 2 7 7 7 8 8 8 6 6 6 13 13 13 14 14 14 6 6 6 9 9 9 14 14 14 6 6 6 9 9 9 13 13 13 6 6 6 12 12 12 23 23 23 6 6 6 10 10 10 23 23 23 7 7 7 24 24 24 25 25 25 8 8 30 30 31 31 12 12 18 18 12 12 17 17 15 15 40 40 15 15 41 41 17 17 42 42 18 18 43 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 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 12 12 12 12 12 12 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 6 6 6 4 4 11 11 11 11 11 11 16 16 16 16 21 21 16 16 21 21 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 7 8 11 21 21 6 28 29 6 28 29 5 39 5 39 5 44 3 39 4 44 9 13 14 9 13 14 9 13 14 10 12 23 10 12 23 10 12 23 3 28 29 3 28 29 3 28 29 10 24 25 10 24 25 10 24 25 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 9 26 27 9 26 27 9 26 27 15 30 31 15 30 31 15 30 31 8 26 27 8 26 27 8 26 27 17 18 17 18 17 18 19 40 19 40 20 41 20 41 22 42 22 42 22 43 22 43 1 20 1 20 1 19 1 -68.4514 46.1198 171.8611 -177.0553 -0.7336 -124.77 -1.9454 113.6729 59.7933 -177.382 -61.7638 0.7966 -179.4722 176.6266 -3.6422 0.4524 -179.5765 -0.4849 179.7979 0.0055 -179.965 80.3054 -39.6236 -162.8758 -36.5913 -156.5203 80.2275 -164.9881 75.0828 -48.1694 -99.268 135.4534 17.0173 18.0772 -107.2014 134.3625 143.15 17.8714 -100.5647 -58.0965 -177.9759 62.9854 -176.1918 63.9288 -55.1099 62.1176 -57.7618 -176.8005 41.8325 -77.2634 164.5284 162.8173 43.7214 -74.4868 -76.5248 164.3793 46.1711 -64.1348 57.1587 176.9003 -177.5406 -56.2471 63.4945 61.0057 -177.7008 -57.9592 -50.7017 71.1708 -170.3682 60.5635 -177.564 -59.103 -176.7058 -54.8333 63.6277 7.8371 -110.713 131.1292 136.0311 17.481 -100.6768 -105.729 135.7209 17.5631 -176.7175 61.5029 -56.2808 61.5488 -60.2308 -178.0145 -58.6232 179.5972 61.8135 -31.5347 86.9101 -154.4335 86.8647 -154.6905 -36.0341 -153.5146 -35.0698 83.5867 -105.4361 73.4355 16.6531 -164.4753 133.1645 -47.9639 178.6815 -1.5021 -0.2121 179.6043 -178.6761 1.5154 0.2343 -179.5742 -0.0374 179.8935 -179.8552 0.0758 -0.0062 -179.7753 179.8035 0.0344 -179.9553 0.2769 0.1137 -179.654 179.9765 -0.2555 -0.2539 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0548935029 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 0 297.6543999999998 AuxInfo=1/0/N:13,14,17,18,19,20,10,9,12,11,21,16,15,8,22,7,6,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,19.2,20.2/rA:44ClONN2N2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s3s6;s8;s7;s7;s12;s3s5;s15;s15;s17;s18;s4s5;s1s19s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s2;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.812476 0.000000 8.909431 2.706129 0.000000 8.274261 3.775995 1.335566 0.000000 9.704878 3.988760 2.171420 2.235428 0.000000 8.259716 1.416739 2.497689 3.400609 4.376641 0.000000 8.939516 2.435351 3.855427 4.800767 5.807152 1.558627 0.000000 6.711541 2.426425 3.241935 3.618378 4.937833 1.561510 2.474645 0.000000 8.218363 2.944584 4.882657 5.685572 6.676011 2.386096 1.534405 2.463854 0.000000 6.709936 3.213319 4.677771 5.150283 6.404854 2.466973 2.429803 1.548220 1.529210 0.000000 8.924807 2.328276 1.448308 2.436881 3.581016 1.531172 2.559838 2.635299 3.782703 3.812994 0.000000 6.025385 3.726196 3.449879 3.302008 5.155699 2.650826 3.498581 1.536067 3.677926 2.552983 3.009403 0.000000 10.401883 2.817300 4.419093 5.592341 6.156354 2.577206 1.524638 3.841590 2.537684 3.797576 3.214671 4.939367 0.000000 9.052341 3.778095 4.379926 5.105989 6.516867 2.563399 1.531704 3.140539 2.509899 3.051365 2.954055 3.537987 2.476880 0.000000 4.521966 4.812538 4.692883 4.303478 6.067132 3.947437 4.731416 2.506121 4.504485 3.064692 4.463455 1.503759 6.213087 4.797569 0.000000 9.729645 2.899613 1.334531 2.180876 1.312064 3.295832 4.623427 4.161402 5.594481 5.535380 2.505398 4.614357 4.863990 5.395284 5.740083 0.000000 3.989503 5.900151 5.940519 5.573462 7.429600 4.921940 5.363328 3.484825 4.937429 3.497561 5.515857 2.532086 6.886234 5.176356 1.391021 7.050640 0.000000 3.986086 5.119453 4.932679 4.380489 5.830299 4.587310 5.627923 3.181143 5.349850 3.908359 5.075231 2.510465 7.020357 5.944882 1.394348 5.757176 2.387768 0.000000 2.701679 7.017968 7.114523 6.642140 8.401205 6.169975 6.639341 4.660503 6.044167 4.563286 6.815500 3.811608 8.151506 6.520172 2.424094 8.148913 1.388642 2.769978 0.000000 2.701860 6.366503 6.286581 5.666146 7.010011 5.901194 6.854144 4.433487 6.386242 4.886157 6.457882 3.795168 8.263282 7.148679 2.425174 7.045865 2.772145 1.385074 2.410373 0.000000 8.803715 4.347694 2.068154 1.308165 1.346567 4.347734 5.821877 4.593946 6.654843 6.136597 3.465620 4.420502 6.457512 6.297864 5.225479 2.074557 6.556373 4.991322 7.493241 6.154615 0.000000 1.734361 7.206006 7.249119 6.669166 8.206882 6.572678 7.281147 5.034249 6.677069 5.149960 7.204904 4.291077 8.756219 7.382796 2.787605 8.134304 2.390970 2.389171 1.384303 1.386937 7.309170 0.000000 6.433524 2.382246 3.309054 3.588758 4.572449 2.140928 3.296536 1.094171 3.124674 2.180357 3.143007 2.118585 4.476020 4.179471 2.648499 3.974076 3.801650 2.808384 4.764761 4.007168 4.304692 4.834685 0.000000 8.614320 2.764909 5.161649 6.063436 6.711175 2.764570 2.172882 2.971300 1.095191 2.176369 4.233637 4.391392 2.667593 3.449147 5.131637 5.634086 5.668980 5.757867 6.670671 6.744669 6.873496 7.142226 3.299483 0.000000 8.601111 3.993241 5.852101 6.637255 7.719138 3.371786 2.193272 3.396678 1.091873 2.194615 4.645595 4.401533 2.937048 2.672733 5.124262 6.610200 5.292514 6.089354 6.347129 7.029203 7.665961 7.130132 4.123359 1.745356 0.000000 6.402714 4.159562 5.238288 5.559737 7.088055 3.167922 2.920470 2.179914 2.158824 1.092609 4.283297 2.541190 4.358222 2.987069 2.878594 6.251493 2.907027 3.989472 4.015308 4.862239 6.656735 4.859273 2.964740 3.029977 2.385922 0.000000 6.226049 3.680579 5.356771 5.761480 6.849636 3.275990 3.365184 2.205366 2.188847 1.090134 4.681643 3.186080 4.583106 4.118284 3.254852 6.081884 3.606468 3.813759 4.394719 4.566289 6.615584 4.808850 2.348000 2.404032 2.732008 1.744932 0.000000 8.679263 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6.114492 5.933705 5.862008 7.454162 4.918480 5.094036 3.690964 4.753086 3.484596 5.427678 2.749891 6.611838 4.624357 2.152218 6.929477 1.084699 3.388324 2.141757 3.871880 6.814518 3.376236 4.323219 5.626838 4.951844 2.627741 3.796049 4.889831 6.382023 2.402472 3.595900 7.089614 7.183927 6.948991 3.590256 5.290926 5.052175 6.136217 7.409493 0.000000 4.875528 4.713122 4.351300 4.372192 4.652574 4.403965 5.648576 3.163205 5.449475 4.139110 4.841203 2.721081 6.923123 6.184037 2.154445 4.532612 3.387834 1.085356 3.871662 2.140359 4.518175 3.377108 2.564244 5.682543 6.323684 4.465381 4.025470 5.012515 5.871522 3.750375 2.593725 7.300379 6.956826 7.751617 5.598033 6.666665 7.059707 4.689343 4.947564 4.290623 0.000000 2.873052 7.983191 7.916806 7.750715 9.055359 7.005000 7.282035 5.549287 6.617484 5.213139 7.641201 4.698383 8.795366 7.000510 3.416717 8.714058 2.158688 3.869419 1.083079 3.405869 8.459571 2.152429 5.817449 7.299021 6.757224 4.508335 5.026930 7.211674 8.654280 4.708543 5.401886 9.382386 9.224863 9.111416 6.009698 7.737606 7.337849 7.820587 9.175051 2.471788 4.954721 0.000000 2.872982 6.966612 6.809486 6.692855 6.929477 6.653287 7.681022 5.212748 7.135374 5.672707 7.235543 4.681494 9.032279 8.117568 3.418180 6.957804 3.870352 2.156969 3.405234 1.083134 6.744546 2.154307 4.659310 7.342573 7.820574 5.778064 5.203219 7.295351 8.284209 5.520598 4.792103 9.542983 9.049057 9.738669 7.388967 8.737772 8.843267 6.743530 7.328386 4.954981 2.471468 4.298118 0.000000 9.174542 5.765263 3.142178 2.101647 2.154674 5.526155 6.940650 5.620201 7.810852 7.156389 4.488117 4.976499 7.683983 7.143719 5.709391 3.146225 6.875014 5.611211 7.792381 6.690200 1.079569 7.695171 5.495226 8.147310 8.763439 7.451730 7.693691 4.547259 5.026088 5.400872 3.889416 7.327195 7.876241 8.692456 6.853880 6.832007 8.233365 6.476152 4.172410 7.248670 4.930981 8.733084 6.926817 0.000000 C17H22ClN3O 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 0 297.6543999999998 AuxInfo=1/0/N:13,14,17,18,19,20,10,9,12,11,21,16,15,8,22,7,6,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,19.2,20.2/rA:44ClONN2N2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s3s6;s8;s7;s7;s12;s3s5;s15;s15;s17;s18;s4s5;s1s19s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s2;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3800658 0.1452448 0.1161430 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= 639 638 638 638 639 MxSgAt= 44 MxSgA2= 44. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 646 A 624 A 624 985 646 85 85 1957.5138448252 44 44 44 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 -0.0543300861 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 646 A 624 A 624 985 646 85 85 1961.7301858034 44 44 44 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 -0.0547794937 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 646 A 624 A 624 985 646 85 85 1956.5042729626 44 44 44 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 -0.0546048994 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 646 A 624 A 624 985 646 85 85 1958.6580553395 44 44 44 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 -0.0545730764 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 646 A 624 A 624 985 646 85 85 1959.3115383843 44 44 44 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 -0.0546045161 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 646 A 624 A 624 985 646 85 85 1960.3957147039 44 44 44 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 -0.0546402788 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 646 A 624 A 624 985 646 85 85 1960.5194914786 44 44 44 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 -0.0546609382 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 646 A 624 A 624 985 646 85 85 1960.4028422872 44 44 44 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 -0.0546833197 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 646 A 624 A 624 985 646 85 85 1960.3922958551 44 44 44 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 -0.0547016321 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 646 A 624 A 624 985 646 85 85 1960.1178546386 44 44 44 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 -0.0546698877 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 646 A 624 A 624 985 646 85 85 1960.3250452620 44 44 44 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 -0.0547267694 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 646 A 624 A 624 985 646 85 85 1960.3161062984 44 44 44 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 -0.0546957178 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 646 A 624 A 624 985 646 85 85 1960.6592417515 44 44 44 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 -0.0547329457 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 646 A 624 A 624 985 646 85 85 1961.0088700528 44 44 44 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 -0.0547523555 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 646 A 624 A 624 985 646 85 85 1961.3676385948 44 44 44 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 -0.0547719657 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 646 A 624 A 624 985 646 85 85 1962.1522877746 44 44 44 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 -0.0548371263 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 646 A 624 A 624 985 646 85 85 1961.5813279418 44 44 44 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 -0.0547983739 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 646 A 624 A 624 985 646 85 85 1961.6647826172 44 44 44 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 -0.0548009625 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 646 A 624 A 624 985 646 85 85 1961.5746249348 44 44 44 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 -0.0547975685 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 646 A 624 A 624 985 646 85 85 1961.4882304677 44 44 44 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 -0.0547955028 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 646 A 624 A 624 985 646 85 85 1961.9230419272 44 44 44 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 -0.0548420699 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 646 A 624 A 624 985 646 85 85 1961.7167227015 44 44 44 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 -0.0548170075 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 646 A 624 A 624 985 646 85 85 1961.5616437909 44 44 44 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 -0.0548014198 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 646 A 624 A 624 985 646 85 85 1961.7573783777 44 44 44 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 -0.0548207767 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 646 A 624 A 624 985 646 85 85 1961.6841067148 44 44 44 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 -0.0548130418 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 646 A 624 A 624 985 646 85 85 1961.8207995196 44 44 44 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 -0.0548264424 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 646 A 624 A 624 985 646 85 85 1961.7633133756 44 44 44 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 -0.0548201422 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 646 A 624 A 624 985 646 85 85 1961.8046071181 44 44 44 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 -0.0548242589 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= 624 RedAO= T EigKep= 1.28D-06 NBF= 624 NBsUse= 622 1.00D-06 EigRej= 9.20D-07 NBFU= 622 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= 640 638 638 639 640 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -1360.46715985414 -1360.71383800173 -0.246678147585 -1361.04140771182 -0.327569710090 -1361.05789986930 -0.016492157483 -1361.06812544091 -0.010225571603 -1361.06855410585 -0.000428664942 -1361.06860118023 -0.000047074382 -1361.06860417053 -0.000002990301 -1361.06860442557 -0.000000255038 -1361.06860446624 -0.000000040674 -1361.06860446799 -0.000000001748 -1361.06860446848 -0.000000000493 -1361.06860446856 -0.000000000078 -1361.06860446848 0.000000000078 -1361.06860446863 -0.000000000150 -1361.06860447 15 1.356579400541e+03 -7.138406866499e+03 2.445576250417e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830302963 LenY= 2829885001 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. -1.06011897e+00 -2.44758835e+00 3.12003851e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 17 8 7 7 7 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 0.012298003 0.007728805 0.005925376 -0.002861914 -0.008910879 0.011331343 -0.010945235 0.004324950 0.000094527 0.012529486 0.010521240 -0.010156441 0.004298556 -0.014012242 0.006348165 0.003137923 0.004711157 -0.009705156 -0.004021253 0.001236032 -0.000743533 0.003003876 -0.001136617 0.002334978 -0.002716185 0.003803805 0.003863134 0.001425381 0.004980892 0.002179112 -0.005532611 0.003120881 -0.006255568 0.001270477 -0.001695197 -0.005204158 -0.004749715 -0.002220757 0.000684480 0.000444832 0.002946036 -0.006344893 -0.000998434 -0.001258962 -0.001701283 -0.015267807 -0.003028707 0.005586026 -0.002843589 0.002646688 -0.002992210 -0.000043047 -0.004922673 0.001287622 -0.000064864 0.004932023 -0.001633466 0.002813735 -0.003004465 0.002862099 0.015725186 -0.007310429 -0.001670885 -0.006360102 -0.003864643 -0.002904112 -0.000919239 -0.000493177 -0.000152487 0.000068424 -0.001433899 0.000329017 -0.000744179 0.000787027 -0.000885722 0.000405639 -0.000339031 -0.000620014 0.000610903 0.000156559 0.001175467 0.000536710 0.000453743 0.000939083 0.000121216 -0.000296641 0.001701254 -0.001050874 0.000201025 0.000333592 -0.000059213 -0.000288241 0.000830866 0.000443365 -0.000888882 -0.001059372 0.001204101 -0.000574620 0.001439240 -0.000759701 0.001957644 -0.000319047 0.001111782 -0.000233841 0.000973616 -0.000233677 -0.001476052 -0.000417900 -0.001601551 0.000952631 0.000744187 -0.000388989 0.000151909 0.001622716 -0.000173675 0.001405440 -0.000068933 -0.000949376 0.000218911 -0.000507246 -0.000629896 -0.000888022 0.000052185 0.000688721 0.001136393 0.000124462 0.001166895 -0.000028335 0.000688142 0.000609916 -0.000067476 -0.000108262 0.015725186 0.004295982 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1361.07220256877 -1361.07222377009 -0.000021201319 -1361.07222402728 -0.000000257185 -1361.07222406197 -0.000000034690 -1361.07222407998 -0.000000018008 -1361.07222408089 -0.000000000910 -1361.07222408115 -0.000000000268 -1361.07222408103 0.000000000128 -1361.07222408111 -0.000000000088 -1361.07222408 9 1.355955981677e+03 -7.110797093874e+03 2.432024550525e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830302963 LenY= 2829885001 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) PT282791S Tue Jul 27 04:53:50 2021 -9.90429606e-01 -2.44366880e+00 1.15240017e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1361.0722241 6.007E-9 4.556E-6 3.3805457,-11.8391603,8.4586146,-6.4795514,-1.4311711,-4.6306593 C01 [X(C17H22Cl1N3O1)] -2.2478738 1.3829738 -0.0139607 0.000000433 0.000009362 -0.000000968 0.000011226 -0.000006988 -0.000000049 -0.000000471 -0.000002711 0.000003410 0.000005498 0.000001053 -0.000012738 0.000007631 0.000001721 -0.000008359 0.000000490 0.000003084 0.000003021 -0.000000835 -0.000004482 0.000001422 -0.000000398 -0.000006678 -0.000001100 -0.000001272 -0.000006485 0.000005187 -0.000001698 -0.000001705 0.000002381 0.000004076 -0.000000719 -0.000001288 -0.000004180 0.000002661 0.000002407 0.000000691 -0.000005410 0.000005398 -0.000004364 -0.000000919 0.000007571 -0.000001904 0.000005274 -0.000003220 0.000004432 0.000002138 -0.000004789 -0.000005537 0.000002014 -0.000001183 0.000000173 0.000003155 -0.000001582 -0.000001752 0.000007551 0.000001789 0.000001624 0.000004440 -0.000002671 0.000004106 0.000006547 -0.000009130 -0.000008272 0.000003310 -0.000005848 0.000002183 -0.000001308 -0.000000740 0.000000102 -0.000006876 0.000005776 -0.000003359 -0.000005804 0.000007186 -0.000002277 -0.000000347 0.000004342 -0.000000637 -0.000003284 0.000003672 -0.000000291 0.000000550 0.000000590 0.000001010 -0.000001759 -0.000001122 -0.000002314 0.000002939 -0.000000383 0.000001695 0.000004826 -0.000006828 0.000000310 -0.000005674 0.000003750 0.000002083 -0.000008211 0.000004195 -0.000001294 -0.000007017 0.000007470 -0.000004722 0.000001483 0.000003765 -0.000003943 -0.000000170 0.000003547 -0.000005406 -0.000001977 0.000006106 0.000004638 -0.000005185 0.000001111 0.000006837 -0.000004179 -0.000004650 -0.000006946 0.000005063 0.000001939 0.000002937 0.000002715 -0.000004759 -0.000007422 0.000006446 0.000000899 0.000001693 0.000004158 -0.000005436 0.000005426 0.000007401 -0.000010092 297.6543999999998 AuxInfo=1/0/N:13,14,17,18,19,20,10,9,12,11,21,16,15,8,22,7,6,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,19.2,20.2/rA:44ClONN2N2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s3s6;s8;s7;s7;s12;s3s5;s15;s15;s17;s18;s4s5;s1s19s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s2;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-DEPAZ02 PAULAPLA Optimization metconazole_trans CONF13 octanol EM64L-G16RevC.01 126 C1[X(C17H22ClN3O)] 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 0 297.6543999999998 AuxInfo=1/0/N:13,14,17,18,19,20,10,9,12,11,21,16,15,8,22,7,6,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,19.2,20.2/rA:44ClONN2N2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s3s6;s8;s7;s7;s12;s3s5;s15;s15;s17;s18;s4s5;s1s19s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s2;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization metconazole_trans CONF13 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 35 16 14 14 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 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/metconazole_trans/octanol/CONF13/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 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 12 12 12 13 13 13 14 14 14 15 15 16 17 17 18 18 19 19 20 20 21 22 6 38 4 11 16 21 16 21 7 8 11 9 13 14 10 12 23 10 24 25 26 27 28 29 15 30 31 32 33 34 35 36 37 17 18 39 19 40 20 41 22 42 22 43 44 1.7708 1.4464 0.9643 1.363 1.4678 1.3456 1.3212 1.3277 1.36 1.5754 1.572 1.5322 1.5442 1.5322 1.5425 1.5562 1.5454 1.0933 1.5349 1.0961 1.0933 1.093 1.0918 1.0857 1.0914 1.5117 1.0925 1.09 1.0945 1.0911 1.0948 1.0913 1.0932 1.0941 1.3978 1.4008 1.0759 1.3953 1.0847 1.3924 1.0854 1.3892 1.0831 1.3918 1.0831 1.0796 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 4 4 11 3 16 2 2 2 7 7 8 6 6 6 9 9 13 6 6 6 10 10 12 7 7 7 10 10 24 8 8 8 9 9 26 3 3 3 6 6 28 8 8 8 15 15 30 7 7 7 32 32 33 7 7 7 35 35 36 12 12 17 3 3 5 15 15 19 15 15 20 17 17 22 18 18 22 4 4 5 1 1 19 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 38 11 16 16 21 21 7 8 11 8 11 11 9 13 14 13 14 14 10 12 23 12 23 23 10 24 25 24 25 25 9 26 27 26 27 27 6 28 29 28 29 29 15 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 17 18 18 5 39 39 19 40 40 20 41 41 22 42 42 22 43 43 5 44 44 19 20 20 109.6677 120.3126 109.1695 130.3914 103.047 102.9815 109.5374 108.8781 103.948 105.2242 111.8626 117.2851 100.8917 113.4591 111.9841 111.9763 109.8825 108.5059 105.2591 116.9389 105.8846 112.1787 109.8088 106.5171 104.9409 109.7596 111.7861 110.7938 112.8892 106.7143 106.126 109.654 112.0074 109.8133 112.6318 106.6182 115.1501 105.5824 107.8355 111.007 108.7112 108.3119 111.6541 110.0224 110.0574 109.4849 108.4046 107.096 111.781 111.8836 109.5629 108.016 107.4273 107.9969 113.1356 111.5609 109.2459 107.8906 107.4695 107.2962 121.6477 120.1793 118.1638 110.3209 122.7556 126.9229 121.4006 119.6787 118.9205 121.4382 119.5846 118.9769 118.8078 120.6353 120.5569 118.7737 120.7112 120.5147 114.4752 121.8623 123.6625 119.3312 119.2533 121.415 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 38 38 38 11 16 4 4 4 16 16 16 4 4 11 11 3 3 21 21 16 16 2 2 2 8 8 8 11 11 11 2 2 2 7 7 7 11 11 11 2 2 2 7 7 7 8 8 8 6 6 6 13 13 13 14 14 14 6 6 6 9 9 9 14 14 14 6 6 6 9 9 9 13 13 13 6 6 6 12 12 12 23 23 23 6 6 6 10 10 10 23 23 23 7 7 7 24 24 24 25 25 25 8 8 30 30 31 31 12 12 18 18 12 12 17 17 15 15 40 40 15 15 41 41 17 17 42 42 18 18 43 43 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 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 12 12 12 12 12 12 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 6 6 6 4 4 11 11 11 11 11 11 16 16 16 16 21 21 16 16 21 21 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 7 8 11 21 21 6 28 29 6 28 29 5 39 5 39 5 44 3 39 4 44 9 13 14 9 13 14 9 13 14 10 12 23 10 12 23 10 12 23 3 28 29 3 28 29 3 28 29 10 24 25 10 24 25 10 24 25 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 9 26 27 9 26 27 9 26 27 15 30 31 15 30 31 15 30 31 8 26 27 8 26 27 8 26 27 17 18 17 18 17 18 19 40 19 40 20 41 20 41 22 42 22 42 22 43 22 43 1 20 1 20 1 19 1 19 -68.4514 46.1198 171.8611 -177.0553 -0.7336 -124.77 -1.9454 113.6729 59.7933 -177.382 -61.7638 0.7966 -179.4722 176.6266 -3.6422 0.4524 -179.5765 -0.4849 179.7979 0.0055 -179.965 80.3054 -39.6236 -162.8758 -36.5913 -156.5203 80.2275 -164.9881 75.0828 -48.1694 -99.268 135.4534 17.0173 18.0772 -107.2014 134.3625 143.15 17.8714 -100.5647 -58.0965 -177.9759 62.9854 -176.1918 63.9288 -55.1099 62.1176 -57.7618 -176.8005 41.8325 -77.2634 164.5284 162.8173 43.7214 -74.4868 -76.5248 164.3793 46.1711 -64.1348 57.1587 176.9003 -177.5406 -56.2471 63.4945 61.0057 -177.7008 -57.9592 -50.7017 71.1708 -170.3682 60.5635 -177.564 -59.103 -176.7058 -54.8333 63.6277 7.8371 -110.713 131.1292 136.0311 17.481 -100.6768 -105.729 135.7209 17.5631 -176.7175 61.5029 -56.2808 61.5488 -60.2308 -178.0145 -58.6232 179.5972 61.8135 -31.5347 86.9101 -154.4335 86.8647 -154.6905 -36.0341 -153.5146 -35.0698 83.5867 -105.4361 73.4355 16.6531 -164.4753 133.1645 -47.9639 178.6815 -1.5021 -0.2121 179.6043 -178.6761 1.5154 0.2343 -179.5742 -0.0374 179.8935 -179.8552 0.0758 -0.0062 -179.7753 179.8035 0.0344 -179.9553 0.2769 0.1137 -179.654 179.9765 -0.2555 -0.2539 179.514 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00122 0.00225 0.00252 0.00286 0.00331 0.00410 0.00527 0.00715 0.00844 0.01114 0.01595 0.01723 0.01758 0.01867 0.02048 0.02207 0.02237 0.02439 0.02540 0.02632 0.02862 0.02877 0.03629 0.03880 0.03920 0.04030 0.04091 0.04285 0.04320 0.04447 0.04474 0.04581 0.04646 0.04685 0.04831 0.04892 0.05152 0.05388 0.05549 0.05754 0.05902 0.06427 0.06624 0.07247 0.07314 0.07636 0.08227 0.08659 0.08971 0.09414 0.10369 0.10820 0.11243 0.11507 0.11673 0.11783 0.11864 0.12047 0.12201 0.12411 0.12576 0.13667 0.14541 0.14952 0.15051 0.15193 0.15591 0.16255 0.18034 0.18440 0.19085 0.19164 0.19298 0.20071 0.20355 0.20630 0.20852 0.22428 0.23188 0.24090 0.24714 0.24773 0.25588 0.25811 0.26662 0.27279 0.28184 0.29217 0.29431 0.29575 0.30729 0.31771 0.32351 0.32823 0.32888 0.32982 0.33067 0.33295 0.33383 0.33435 0.33460 0.33671 0.33831 0.33913 0.34128 0.34309 0.34538 0.35348 0.35624 0.35647 0.35925 0.35942 0.36084 0.36900 0.37762 0.39992 0.40980 0.41810 0.42291 0.44791 0.46131 0.46305 0.50197 0.50228 0.52337 0.56396 Angle between quadratic step and forces= 76.21 degrees. 1 2 0.00014833 0.00000001 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 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 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 3.34632 2.73337 1.82224 2.57568 2.77383 2.54290 2.49672 2.50904 2.56997 2.97703 2.97064 2.89540 2.91817 2.89538 2.91484 2.94088 2.92037 2.06609 2.90063 2.07125 2.06604 2.06551 2.06312 2.05175 2.06247 2.85662 2.06459 2.05988 2.06825 2.06188 2.06887 2.06234 2.06594 2.06757 2.64155 2.64721 2.03324 2.63667 2.04978 2.63130 2.05103 2.62528 2.04672 2.63005 2.04683 2.04009 1.91406 2.09985 1.90537 2.27576 1.79851 1.79737 1.91179 1.90028 1.81423 1.83651 1.95237 2.04701 1.76089 1.98023 1.95449 1.95435 1.91781 1.89379 1.83712 2.04097 1.84803 1.95789 1.91652 1.85907 1.83157 1.91567 1.95103 1.93372 1.97029 1.86252 1.85225 1.91382 1.95490 1.91660 1.96580 1.86084 2.00975 1.84276 1.88208 1.93744 1.89737 1.89040 1.94873 1.92025 1.92086 1.91087 1.89202 1.86918 1.95095 1.95274 1.91223 1.88523 1.87496 1.88490 1.97459 1.94711 1.90670 1.88305 1.87570 1.87267 2.12315 2.09752 2.06235 1.92546 2.14249 2.21522 2.11884 2.08879 2.07555 2.11950 2.08715 2.07654 2.07359 2.10548 2.10412 2.07299 2.10681 2.10338 1.99797 2.12690 2.15832 2.08272 2.08136 2.11909 -1.19470 0.80494 2.99954 -3.09020 -0.01280 -2.17765 -0.03395 1.98397 1.04359 -3.09590 -1.07798 0.01390 -3.13238 3.08272 -0.06357 0.00790 -3.13420 -0.00846 3.13807 0.00010 -3.14098 1.40159 -0.69156 -2.84272 -0.63864 -2.73180 1.40023 -2.87959 1.31044 -0.84071 -1.73255 2.36411 0.29701 0.31551 -1.87102 2.34507 2.49844 0.31192 -1.75519 -1.01398 -3.10627 1.09930 -3.07513 1.11577 -0.96185 1.08416 -1.00813 -3.08575 0.73012 -1.34850 2.87156 2.84170 0.76308 -1.30004 -1.33561 2.86896 0.80584 -1.11936 0.99761 3.08749 -3.09867 -0.98170 1.10819 1.06475 -3.10146 -1.01158 -0.88491 1.24217 -2.97349 1.05703 -3.09908 -1.03154 -3.08410 -0.95702 1.11051 0.13678 -1.93231 2.28864 2.37419 0.30510 -1.75714 -1.84532 2.36878 0.30653 -3.08430 1.07343 -0.98229 1.07423 -1.05123 -3.10694 -1.02317 3.13456 1.07885 -0.55038 1.51687 -2.69537 1.51608 -2.69986 -0.62891 -2.67933 -0.61208 1.45886 -1.84021 1.28169 0.29065 -2.87064 2.32416 -0.83713 3.11858 -0.02622 -0.00370 3.13469 -3.11849 0.02645 0.00409 -3.13416 -0.00065 3.13973 -3.13906 0.00132 -0.00011 -3.13767 3.13816 0.00060 -3.14081 0.00483 0.00198 -3.13555 3.14118 -0.00446 -0.00443 3.13311 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -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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0.00019 0.00017 0.00006 0.00007 0.00007 0.00004 0.00004 0.00004 0.00001 0.00001 0.00001 -0.00004 -0.00006 -0.00004 -0.00003 -0.00005 -0.00003 -0.00005 -0.00007 -0.00005 -0.00013 -0.00012 -0.00012 -0.00012 -0.00012 -0.00012 -0.00010 -0.00009 -0.00009 -0.00013 -0.00011 -0.00011 -0.00014 -0.00012 -0.00013 -0.00016 -0.00014 -0.00014 -0.00016 -0.00019 -0.00018 -0.00015 -0.00018 -0.00017 -0.00015 -0.00018 -0.00017 0.00005 0.00005 0.00006 0.00006 0.00006 0.00007 0.00006 0.00007 0.00008 0.00012 0.00014 0.00013 0.00015 0.00016 0.00015 0.00014 0.00015 0.00014 -0.00027 -0.00026 -0.00026 -0.00024 -0.00031 -0.00030 0.00003 0.00004 0.00001 0.00003 -0.00003 -0.00002 -0.00001 -0.00000 -0.00000 -0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00003 0.00000 0.00000 0.00002 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00003 0.00001 0.00000 0.00000 -0.00000 0.00002 -0.00000 -0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00002 -0.00003 -0.00002 0.00001 0.00002 0.00000 -0.00001 0.00001 0.00002 -0.00000 -0.00002 -0.00000 -0.00001 0.00002 -0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00002 -0.00002 -0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00002 0.00003 -0.00002 -0.00000 -0.00003 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00010 0.00010 0.00007 -0.00007 -0.00001 0.00011 0.00011 0.00011 0.00004 0.00004 0.00004 0.00001 0.00003 0.00007 0.00009 0.00001 0.00002 0.00000 -0.00002 -0.00001 -0.00002 -0.00010 -0.00009 -0.00012 -0.00007 -0.00007 -0.00009 -0.00009 -0.00009 -0.00011 0.00013 0.00015 0.00013 0.00014 0.00016 0.00014 0.00018 0.00019 0.00017 0.00006 0.00007 0.00007 0.00004 0.00004 0.00004 0.00001 0.00001 0.00001 -0.00004 -0.00006 -0.00004 -0.00003 -0.00005 -0.00003 -0.00005 -0.00007 -0.00005 -0.00013 -0.00012 -0.00012 -0.00012 -0.00012 -0.00012 -0.00010 -0.00009 -0.00009 -0.00013 -0.00011 -0.00011 -0.00014 -0.00012 -0.00013 -0.00016 -0.00014 -0.00014 -0.00016 -0.00019 -0.00018 -0.00015 -0.00018 -0.00017 -0.00015 -0.00018 -0.00017 0.00005 0.00005 0.00006 0.00006 0.00006 0.00007 0.00006 0.00007 0.00008 0.00012 0.00014 0.00013 0.00015 0.00016 0.00015 0.00014 0.00015 0.00014 -0.00027 -0.00026 -0.00026 -0.00024 -0.00031 -0.00030 0.00003 0.00004 0.00001 0.00003 -0.00003 -0.00002 -0.00001 -0.00000 -0.00000 -0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 3.34635 2.73337 1.82224 2.57570 2.77383 2.54290 2.49671 2.50905 2.56997 2.97703 2.97060 2.89540 2.91817 2.89538 2.91484 2.94090 2.92037 2.06608 2.90064 2.07125 2.06604 2.06551 2.06312 2.05175 2.06247 2.85663 2.06459 2.05988 2.06825 2.06188 2.06887 2.06234 2.06594 2.06757 2.64154 2.64721 2.03324 2.63668 2.04979 2.63130 2.05103 2.62527 2.04672 2.63005 2.04683 2.04009 1.91406 2.09984 1.90537 2.27578 1.79850 1.79737 1.91181 1.90025 1.81422 1.83652 1.95239 2.04701 1.76088 1.98025 1.95451 1.95435 1.91779 1.89378 1.83711 2.04099 1.84803 1.95787 1.91653 1.85908 1.83158 1.91568 1.95102 1.93373 1.97028 1.86250 1.85226 1.91382 1.95489 1.91662 1.96578 1.86083 2.00974 1.84276 1.88209 1.93744 1.89737 1.89040 1.94873 1.92027 1.92090 1.91086 1.89201 1.86914 1.95095 1.95274 1.91223 1.88524 1.87496 1.88490 1.97459 1.94712 1.90670 1.88305 1.87568 1.87266 2.12315 2.09753 2.06235 1.92546 2.14250 2.21521 2.11884 2.08879 2.07555 2.11950 2.08715 2.07653 2.07358 2.10548 2.10412 2.07299 2.10681 2.10338 1.99797 2.12689 2.15832 2.08272 2.08136 2.11910 -1.19461 0.80504 2.99961 -3.09026 -0.01282 -2.17754 -0.03385 1.98407 1.04364 -3.09586 -1.07794 0.01391 -3.13235 3.08278 -0.06348 0.00791 -3.13418 -0.00846 3.13804 0.00009 -3.14100 1.40150 -0.69166 -2.84284 -0.63871 -2.73186 1.40014 -2.87968 1.31035 -0.84083 -1.73242 2.36425 0.29714 0.31565 -1.87086 2.34521 2.49862 0.31211 -1.75501 -1.01391 -3.10620 1.09937 -3.07509 1.11581 -0.96181 1.08416 -1.00812 -3.08574 0.73008 -1.34856 2.87152 2.84167 0.76303 -1.30007 -1.33566 2.86889 0.80578 -1.11949 0.99749 3.08737 -3.09879 -0.98181 1.10807 1.06465 -3.10155 -1.01167 -0.88504 1.24206 -2.97360 1.05689 -3.09920 -1.03167 -3.08425 -0.95716 1.11037 0.13662 -1.93250 2.28846 2.37404 0.30492 -1.75731 -1.84547 2.36859 0.30637 -3.08426 1.07348 -0.98222 1.07428 -1.05116 -3.10687 -1.02311 3.13463 1.07892 -0.55026 1.51701 -2.69524 1.51622 -2.69970 -0.62876 -2.67920 -0.61193 1.45900 -1.84048 1.28143 0.29039 -2.87088 2.32385 -0.83742 3.11861 -0.02617 -0.00369 3.13471 -3.11852 0.02643 0.00408 -3.13417 -0.00066 3.13973 -3.13908 0.00131 -0.00011 -3.13767 3.13816 0.00059 -3.14082 0.00483 0.00198 -3.13556 3.14119 -0.00445 -0.00443 3.13312 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.000663 0.000148 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.929476e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 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 12 12 12 13 13 13 14 14 14 15 15 16 17 17 18 18 19 19 20 20 21 22 6 38 4 11 16 21 16 21 7 8 11 9 13 14 10 12 23 10 24 25 26 27 28 29 15 30 31 32 33 34 35 36 37 17 18 39 19 40 20 41 22 42 22 43 44 1.7708 1.4464 0.9643 1.363 1.4678 1.3456 1.3212 1.3277 1.36 1.5754 1.572 1.5322 1.5442 1.5322 1.5425 1.5562 1.5454 1.0933 1.5349 1.0961 1.0933 1.093 1.0918 1.0857 1.0914 1.5117 1.0925 1.09 1.0945 1.0911 1.0948 1.0913 1.0932 1.0941 1.3978 1.4008 1.0759 1.3953 1.0847 1.3924 1.0854 1.3892 1.0831 1.3918 1.0831 1.0796 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 4 4 11 3 16 2 2 2 7 7 8 6 6 6 9 9 13 6 6 6 10 10 12 7 7 7 10 10 24 8 8 8 9 9 26 3 3 3 6 6 28 8 8 8 15 15 30 7 7 7 32 32 33 7 7 7 35 35 36 12 12 17 3 3 5 15 15 19 15 15 20 17 17 22 18 18 22 4 4 5 1 1 19 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 38 11 16 16 21 21 7 8 11 8 11 11 9 13 14 13 14 14 10 12 23 12 23 23 10 24 25 24 25 25 9 26 27 26 27 27 6 28 29 28 29 29 15 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 17 18 18 5 39 39 19 40 40 20 41 41 22 42 42 22 43 43 5 44 44 19 20 20 109.6677 120.3126 109.1695 130.3914 103.047 102.9815 109.5374 108.8781 103.948 105.2242 111.8626 117.2851 100.8917 113.4591 111.9841 111.9763 109.8825 108.5059 105.2591 116.9389 105.8846 112.1787 109.8088 106.5171 104.9409 109.7596 111.7861 110.7938 112.8892 106.7143 106.126 109.654 112.0074 109.8133 112.6318 106.6182 115.1501 105.5824 107.8355 111.007 108.7112 108.3119 111.6541 110.0224 110.0574 109.4849 108.4046 107.096 111.781 111.8836 109.5629 108.016 107.4273 107.9969 113.1356 111.5609 109.2459 107.8906 107.4695 107.2962 121.6477 120.1793 118.1638 110.3209 122.7556 126.9229 121.4006 119.6787 118.9205 121.4382 119.5846 118.9769 118.8078 120.6353 120.5569 118.7737 120.7112 120.5147 114.4752 121.8623 123.6625 119.3312 119.2533 121.415 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 38 38 38 11 16 4 4 4 16 16 16 4 4 11 11 3 3 21 21 16 16 2 2 2 8 8 8 11 11 11 2 2 2 7 7 7 11 11 11 2 2 2 7 7 7 8 8 8 6 6 6 13 13 13 14 14 14 6 6 6 9 9 9 14 14 14 6 6 6 9 9 9 13 13 13 6 6 6 12 12 12 23 23 23 6 6 6 10 10 10 23 23 23 7 7 7 24 24 24 25 25 25 8 8 30 30 31 31 12 12 18 18 12 12 17 17 15 15 40 40 15 15 41 41 17 17 42 42 18 18 43 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 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 12 12 12 12 12 12 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 6 6 6 4 4 11 11 11 11 11 11 16 16 16 16 21 21 16 16 21 21 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 7 8 11 21 21 6 28 29 6 28 29 5 39 5 39 5 44 3 39 4 44 9 13 14 9 13 14 9 13 14 10 12 23 10 12 23 10 12 23 3 28 29 3 28 29 3 28 29 10 24 25 10 24 25 10 24 25 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 9 26 27 9 26 27 9 26 27 15 30 31 15 30 31 15 30 31 8 26 27 8 26 27 8 26 27 17 18 17 18 17 18 19 40 19 40 20 41 20 41 22 42 22 42 22 43 22 43 1 20 1 20 1 19 1 -68.4514 46.1198 171.8611 -177.0553 -0.7336 -124.77 -1.9454 113.6729 59.7933 -177.382 -61.7638 0.7966 -179.4722 176.6266 -3.6422 0.4524 -179.5765 -0.4849 179.7979 0.0055 -179.965 80.3054 -39.6236 -162.8758 -36.5913 -156.5203 80.2275 -164.9881 75.0828 -48.1694 -99.268 135.4534 17.0173 18.0772 -107.2014 134.3625 143.15 17.8714 -100.5647 -58.0965 -177.9759 62.9854 -176.1918 63.9288 -55.1099 62.1176 -57.7618 -176.8005 41.8325 -77.2634 164.5284 162.8173 43.7214 -74.4868 -76.5248 164.3793 46.1711 -64.1348 57.1587 176.9003 -177.5406 -56.2471 63.4945 61.0057 -177.7008 -57.9592 -50.7017 71.1708 -170.3682 60.5635 -177.564 -59.103 -176.7058 -54.8333 63.6277 7.8371 -110.713 131.1292 136.0311 17.481 -100.6768 -105.729 135.7209 17.5631 -176.7175 61.5029 -56.2808 61.5488 -60.2308 -178.0145 -58.6232 179.5972 61.8135 -31.5347 86.9101 -154.4335 86.8647 -154.6905 -36.0341 -153.5146 -35.0698 83.5867 -105.4361 73.4355 16.6531 -164.4753 133.1645 -47.9639 178.6815 -1.5021 -0.2121 179.6043 -178.6761 1.5154 0.2343 -179.5742 -0.0374 179.8935 -179.8552 0.0758 -0.0062 -179.7753 179.8035 0.0344 -179.9553 0.2769 0.1137 -179.654 179.9765 -0.2555 -0.2539 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 646 A 624 A 624 985 646 85 85 1961.8046071181 44 44 44 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 -0.0548242589 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 8.951401 0.000000 8.912103 2.835107 0.000000 8.717948 4.135537 1.362990 0.000000 9.440069 4.176513 2.194208 2.254758 0.000000 8.339705 1.446435 2.532539 3.612237 4.425076 0.000000 8.977047 2.469427 3.911762 4.915749 5.920682 1.575377 0.000000 6.776716 2.456569 3.202507 3.919069 4.807159 1.571993 2.500721 0.000000 8.208355 2.998026 4.927166 5.900943 6.746415 2.405369 1.544228 2.470811 0.000000 6.705144 3.284751 4.661162 5.402788 6.336817 2.486117 2.441912 1.556246 1.534945 0.000000 9.021957 2.346941 1.467847 2.455984 3.631154 1.532179 2.574308 2.650850 3.798612 3.818891 0.000000 6.075234 3.737258 3.267616 3.413860 4.786442 2.657178 3.558225 1.545395 3.720724 2.574086 3.004820 0.000000 10.444863 2.829481 4.552051 5.701679 6.425495 2.598295 1.532167 3.864885 2.550100 3.815937 3.250140 4.998848 0.000000 9.081036 3.818614 4.377329 5.052153 6.550244 2.584634 1.542469 3.192546 2.526658 3.061851 2.961684 3.644143 2.495395 0.000000 4.563903 4.866742 4.573224 4.553424 5.704615 3.974385 4.769612 2.529312 4.515760 3.059624 4.490728 1.511658 6.256306 4.858343 0.000000 9.349384 2.905043 1.345646 2.207490 1.327728 3.238779 4.694182 3.881129 5.563686 5.341063 2.554451 4.184787 5.120636 5.453297 5.299930 0.000000 4.028887 5.958208 5.774727 5.688763 7.042657 4.927763 5.373736 3.509300 4.949408 3.501522 5.492310 2.540969 6.904144 5.180756 1.397848 6.616814 0.000000 4.027047 5.198506 4.925202 4.883330 5.534972 4.649013 5.676822 3.209397 5.336997 3.880736 5.178173 2.525178 7.074230 6.024132 1.400841 5.331619 2.401002 0.000000 2.734199 7.100222 6.992308 6.849170 8.037472 6.192204 6.644999 4.692804 6.037854 4.554503 6.820029 3.827939 8.164310 6.511502 2.435795 7.720590 1.395265 2.786346 0.000000 2.735216 6.466927 6.299314 6.187401 6.739307 5.968168 6.892624 4.468594 6.360657 4.853267 6.564717 3.815496 8.307725 7.205188 2.436380 6.638208 2.787232 1.392424 2.425401 0.000000 9.035688 4.705920 2.101521 1.321207 1.359971 4.525414 5.959253 4.758619 6.854662 6.305729 3.505721 4.327930 6.651636 6.277605 5.241467 2.103240 6.476046 5.233863 7.495533 6.439320 0.000000 1.770795 7.299709 7.195743 7.043613 7.888082 6.614355 7.293938 5.063918 6.648533 5.118852 7.259048 4.304489 8.775494 7.394603 2.793108 7.710465 2.396835 2.396140 1.389236 1.391761 7.461945 0.000000 6.568847 2.387173 3.327728 4.085376 4.472139 2.146472 3.297376 1.093326 3.097055 2.184140 3.179407 2.131744 4.463449 4.218348 2.714167 3.637683 3.882300 2.881078 4.864135 4.099128 4.643293 4.931815 0.000000 8.597860 2.794983 5.228151 6.339527 6.831392 2.765600 2.174951 2.944416 1.096060 2.179890 4.239811 4.393954 2.674932 3.464176 5.116956 5.614914 5.676363 5.708284 6.665626 6.691137 7.148446 7.103354 3.222999 0.000000 8.566644 4.042144 5.888935 6.803000 7.787776 3.391627 2.198444 3.415963 1.093303 2.203817 4.660242 4.470916 2.940279 2.686758 5.147531 6.602238 5.315200 6.076015 6.337037 6.991936 7.828170 7.088684 4.106408 1.756682 0.000000 6.395572 4.203741 5.138959 5.675898 6.919522 3.150896 2.902513 2.181930 2.165201 1.093019 4.237000 2.565881 4.352442 2.955015 2.876058 6.000328 2.907369 3.969028 4.000648 4.833719 6.686166 4.826643 2.982936 3.045875 2.410092 0.000000 6.182343 3.788385 5.372682 6.111077 6.801756 3.317229 3.389936 2.210698 2.199478 1.091757 4.710015 3.178878 4.617590 4.129125 3.215096 5.871700 3.594309 3.731910 4.365075 4.478763 6.872909 4.739056 2.356607 2.427043 2.732950 1.751908 0.000000 8.832592 3.315870 2.046856 2.451211 4.200096 2.172352 2.855291 2.906673 4.077653 3.954877 1.085741 2.783089 3.721982 2.653468 4.278542 3.348194 5.102803 5.170719 6.472982 6.524926 3.718117 7.064077 3.653909 4.745817 4.788013 4.087991 4.935605 0.000000 10.090794 2.588067 2.080169 3.105801 4.009781 2.147475 2.751888 3.560844 4.170619 4.541620 1.091410 4.070221 2.881176 3.162522 5.560909 2.876314 6.520039 6.247562 7.862304 7.633090 4.036641 8.328863 4.057474 4.506899 4.949765 4.997334 5.449171 1.764832 0.000000 6.534603 4.247654 3.641874 3.680787 5.412794 2.927540 3.439358 2.176704 3.768469 2.818914 3.078643 1.092532 4.893944 3.062388 2.140212 4.772422 2.634016 3.404214 4.022324 4.567357 4.792909 4.791976 3.046079 4.639661 4.325562 2.460068 3.623489 2.508537 4.050032 0.000000 6.506339 3.801508 2.561704 2.445384 3.864590 2.888525 4.082818 2.175292 4.510722 3.515425 2.755884 1.090040 5.375286 4.205982 2.124567 3.460237 3.297569 2.722607 4.479263 4.068371 3.283094 4.765805 2.471126 5.087370 5.349766 3.629512 4.096816 2.572206 3.839905 1.755563 0.000000 11.061878 3.142636 4.272323 5.370690 6.130416 2.901954 2.188576 4.363290 3.510393 4.604238 3.006458 5.306748 1.094470 2.761485 6.693175 4.866635 7.405976 7.521221 8.727371 8.823905 6.315710 9.344789 4.973477 3.705190 3.929344 5.073922 5.484228 3.452088 2.315938 5.135156 5.499065 0.000000 10.629381 2.512688 4.750812 6.023527 6.367328 2.847964 2.187287 4.078355 2.792592 4.061044 3.665749 5.403288 1.091099 3.467193 6.582206 5.039622 7.340578 7.218474 8.532568 8.424320 6.808702 9.000778 4.426138 2.469920 3.311918 4.804624 4.666968 4.365402 3.294047 5.500496 5.736375 1.768343 0.000000 10.926546 3.857244 5.580871 6.668563 7.505635 3.536972 2.160894 4.617821 2.816035 4.244943 4.215992 5.708705 1.094800 2.703114 6.885731 6.207247 7.357982 7.795053 8.586376 8.965208 7.678190 9.301532 5.289489 2.986665 2.784388 4.630821 5.010541 4.522359 3.843899 5.475229 6.204886 1.764703 1.768396 0.000000 8.184744 4.196282 4.384190 4.829288 6.516117 2.800512 2.212024 2.889931 2.813496 2.781962 3.144035 2.941017 3.474096 1.091343 4.030186 5.551900 4.213602 5.300153 5.552297 6.422225 6.081385 6.507881 3.981753 3.862199 2.994956 2.369792 3.841242 2.596594 3.650212 2.174224 3.609820 3.763052 4.351003 3.734892 0.000000 9.819136 4.111062 4.156829 4.743627 6.340511 2.937692 2.194036 3.825825 3.491549 4.018506 2.750773 4.100563 2.711207 1.093247 5.449772 5.291937 5.855140 6.596069 7.227955 7.843936 5.995421 8.098308 4.810565 4.319361 3.715232 3.941781 5.101533 2.304564 2.705750 3.460333 4.420449 2.523037 3.743204 2.991656 1.766144 0.000000 9.569264 4.620953 5.455014 6.141259 7.621821 3.520050 2.165374 4.037486 2.744431 3.524589 4.021032 4.544038 2.748464 1.094108 5.604247 6.493596 5.724320 6.811093 6.978864 7.901507 7.370599 7.954900 5.045790 3.661898 2.456105 3.292142 4.497613 3.725690 4.099542 3.909849 5.211840 3.139641 3.741543 2.499299 1.762102 1.761677 0.000000 8.666821 0.964286 3.684766 4.926890 4.862518 1.990197 2.705261 2.522141 2.711170 3.003592 3.207780 3.984307 3.096068 4.173367 4.889577 3.666566 5.919476 5.127178 6.953750 6.283784 5.444555 7.092565 2.259912 2.227327 3.746253 4.042981 3.266689 4.087378 3.505699 4.575076 4.224556 3.670398 2.594463 3.984312 4.514513 4.664530 4.842213 0.000000 9.757902 2.415386 2.129587 3.232370 2.153345 3.213219 4.563915 4.018009 5.345942 5.325152 2.887550 4.679669 4.763978 5.572060 5.777682 1.075942 7.092242 5.770090 8.179441 7.049284 3.157902 8.141436 3.665251 5.199530 6.396665 6.128420 5.776921 3.872546 2.995392 5.307956 4.142952 4.579250 4.471211 5.856529 5.825677 5.488916 6.536077 3.098023 0.000000 4.875909 6.114492 5.933705 5.862008 7.454162 4.918480 5.094036 3.690964 4.753086 3.484596 5.427678 2.749891 6.611838 4.624357 2.152218 6.929477 1.084699 3.388324 2.141757 3.871880 6.814518 3.376236 4.323219 5.626838 4.951844 2.627741 3.796049 4.889831 6.382023 2.402472 3.595900 7.089614 7.183927 6.948991 3.590256 5.290926 5.052175 6.136217 7.409493 0.000000 4.875528 4.713122 4.351300 4.372192 4.652574 4.403965 5.648576 3.163205 5.449475 4.139110 4.841203 2.721081 6.923123 6.184037 2.154445 4.532612 3.387834 1.085356 3.871662 2.140359 4.518175 3.377108 2.564244 5.682543 6.323684 4.465381 4.025470 5.012515 5.871522 3.750375 2.593725 7.300379 6.956826 7.751617 5.598033 6.666665 7.059707 4.689343 4.947564 4.290623 0.000000 2.873052 7.983191 7.916806 7.750715 9.055359 7.005000 7.282035 5.549287 6.617484 5.213139 7.641201 4.698383 8.795366 7.000510 3.416717 8.714058 2.158688 3.869419 1.083079 3.405869 8.459571 2.152429 5.817449 7.299021 6.757224 4.508335 5.026930 7.211674 8.654280 4.708543 5.401886 9.382386 9.224863 9.111416 6.009698 7.737606 7.337849 7.820587 9.175051 2.471788 4.954721 0.000000 2.872982 6.966612 6.809486 6.692855 6.929477 6.653287 7.681022 5.212748 7.135374 5.672707 7.235543 4.681494 9.032279 8.117568 3.418180 6.957804 3.870352 2.156969 3.405234 1.083134 6.744546 2.154307 4.659310 7.342573 7.820574 5.778064 5.203219 7.295351 8.284209 5.520598 4.792103 9.542983 9.049057 9.738669 7.388967 8.737772 8.843267 6.743530 7.328386 4.954981 2.471468 4.298118 0.000000 9.174542 5.765263 3.142178 2.101647 2.154674 5.526155 6.940650 5.620201 7.810852 7.156389 4.488117 4.976499 7.683983 7.143719 5.709391 3.146225 6.875014 5.611211 7.792381 6.690200 1.079569 7.695171 5.495226 8.147310 8.763439 7.451730 7.693691 4.547259 5.026088 5.400872 3.889416 7.327195 7.876241 8.692456 6.853880 6.832007 8.233365 6.476152 4.172410 7.248670 4.930981 8.733084 6.926817 0.000000 C17H22ClN3O 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 0 297.6543999999998 AuxInfo=1/0/N:13,14,17,18,19,20,10,9,12,11,21,16,15,8,22,7,6,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,19.2,20.2/rA:44ClONN2N2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s3s6;s8;s7;s7;s12;s3s5;s15;s15;s17;s18;s4s5;s1s19s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s2;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3800658 0.1452448 0.1161430 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= 624 RedAO= T EigKep= 1.28D-06 NBF= 624 NBsUse= 622 1.00D-06 EigRej= 9.20D-07 NBFU= 622 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= 640 638 638 639 640 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -1361.07222408097 -1361.07222408 1 1.355955981556e+03 -7.110797087982e+03 2.432024544755e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830302963 LenY= 2829885001 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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. 13610 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 2831155200 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 820000000 NMat= 132 IRICut= 330 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 4.56D-14 1.00D-09 XBig12= 2.26D+02 7.35D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 4.56D-14 1.00D-09 XBig12= 3.11D+01 1.06D+00. 132 vectors produced by pass 2 Test12= 4.56D-14 1.00D-09 XBig12= 2.66D-01 5.03D-02. 132 vectors produced by pass 3 Test12= 4.56D-14 1.00D-09 XBig12= 1.52D-03 3.69D-03. 132 vectors produced by pass 4 Test12= 4.56D-14 1.00D-09 XBig12= 3.32D-06 2.50D-04. 115 vectors produced by pass 5 Test12= 4.56D-14 1.00D-09 XBig12= 5.86D-09 1.02D-05. 37 vectors produced by pass 6 Test12= 4.56D-14 1.00D-09 XBig12= 8.17D-12 3.07D-07. 3 vectors produced by pass 7 Test12= 4.56D-14 1.00D-09 XBig12= 8.86D-15 8.19D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 815 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 309.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 347.130 5.162 306.874 0.511 -26.974 275.799 362.006 0.925 332.299 1.551 -37.870 321.236 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT115858.100S Tue Jul 27 06:55:19 2021 -9.90430374e-01 -2.44366840e+00 1.15240188e-01 3.47130129e+02 5.16189953e+00 3.06874302e+02 5.10747293e-01 -2.69737408e+01 2.75799050e+02 0.0009 0.0014 0.0021 3.3256 8.4617 11.5515 24.8480 32.1392 39.5464 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 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 24.5765 31.8125 39.4979 50.4358 62.4398 82.8141 127.6711 138.1544 159.9918 186.7291 212.7054 226.5417 244.9015 266.5585 271.4782 279.1674 305.4405 313.7728 323.4635 342.9987 368.7244 385.8063 403.5941 408.8064 420.5615 420.8651 438.1503 493.3334 547.5320 553.7506 582.7069 619.1299 644.8824 653.8754 664.2969 691.3037 716.3018 736.9600 767.4063 799.3405 820.7318 835.6804 854.5650 870.4437 883.2266 888.7384 899.0901 915.4680 938.1539 952.5623 958.0986 962.7926 970.6290 984.6946 994.4546 1005.5311 1020.5246 1025.0506 1026.9409 1042.2289 1068.9210 1092.4397 1103.2643 1113.3684 1121.2615 1145.9694 1146.3547 1190.5334 1202.9544 1205.6526 1217.0322 1225.2948 1226.8991 1233.8889 1256.9631 1273.6167 1295.7321 1309.5127 1316.7099 1321.9758 1334.2707 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AuxInfo=1/0/N:13,14,17,18,19,20,10,9,12,11,21,16,15,8,22,7,6,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,19.2,20.2/rA:44ClONN2N2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s3s6;s8;s7;s7;s12;s3s5;s15;s15;s17;s18;s4s5;s1s19s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s2;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 27-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 126 C1[X(C17H22ClN3O)] 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 0 297.6543999999998 AuxInfo=1/0/N:13,14,17,18,19,20,10,9,12,11,21,16,15,8,22,7,6,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,19.2,20.2/rA:44ClONN2N2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s3s6;s8;s7;s7;s12;s3s5;s15;s15;s17;s18;s4s5;s1s19s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s2;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/metconazole_trans/octanol/CON #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 metconazole_trans CONF13 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 35 16 14 14 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 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 646 A 624 A 624 985 646 85 85 1961.8046071181 44 44 44 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 -0.0548242589 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 8.951401 0.000000 8.912103 2.835107 0.000000 8.717948 4.135537 1.362990 0.000000 9.440069 4.176513 2.194208 2.254758 0.000000 8.339705 1.446435 2.532539 3.612237 4.425076 0.000000 8.977047 2.469427 3.911762 4.915749 5.920682 1.575377 0.000000 6.776716 2.456569 3.202507 3.919069 4.807159 1.571993 2.500721 0.000000 8.208355 2.998026 4.927166 5.900943 6.746415 2.405369 1.544228 2.470811 0.000000 6.705144 3.284751 4.661162 5.402788 6.336817 2.486117 2.441912 1.556246 1.534945 0.000000 9.021957 2.346941 1.467847 2.455984 3.631154 1.532179 2.574308 2.650850 3.798612 3.818891 0.000000 6.075234 3.737258 3.267616 3.413860 4.786442 2.657178 3.558225 1.545395 3.720724 2.574086 3.004820 0.000000 10.444863 2.829481 4.552051 5.701679 6.425495 2.598295 1.532167 3.864885 2.550100 3.815937 3.250140 4.998848 0.000000 9.081036 3.818614 4.377329 5.052153 6.550244 2.584634 1.542469 3.192546 2.526658 3.061851 2.961684 3.644143 2.495395 0.000000 4.563903 4.866742 4.573224 4.553424 5.704615 3.974385 4.769612 2.529312 4.515760 3.059624 4.490728 1.511658 6.256306 4.858343 0.000000 9.349384 2.905043 1.345646 2.207490 1.327728 3.238779 4.694182 3.881129 5.563686 5.341063 2.554451 4.184787 5.120636 5.453297 5.299930 0.000000 4.028887 5.958208 5.774727 5.688763 7.042657 4.927763 5.373736 3.509300 4.949408 3.501522 5.492310 2.540969 6.904144 5.180756 1.397848 6.616814 0.000000 4.027047 5.198506 4.925202 4.883330 5.534972 4.649013 5.676822 3.209397 5.336997 3.880736 5.178173 2.525178 7.074230 6.024132 1.400841 5.331619 2.401002 0.000000 2.734199 7.100222 6.992308 6.849170 8.037472 6.192204 6.644999 4.692804 6.037854 4.554503 6.820029 3.827939 8.164310 6.511502 2.435795 7.720590 1.395265 2.786346 0.000000 2.735216 6.466927 6.299314 6.187401 6.739307 5.968168 6.892624 4.468594 6.360657 4.853267 6.564717 3.815496 8.307725 7.205188 2.436380 6.638208 2.787232 1.392424 2.425401 0.000000 9.035688 4.705920 2.101521 1.321207 1.359971 4.525414 5.959253 4.758619 6.854662 6.305729 3.505721 4.327930 6.651636 6.277605 5.241467 2.103240 6.476046 5.233863 7.495533 6.439320 0.000000 1.770795 7.299709 7.195743 7.043613 7.888082 6.614355 7.293938 5.063918 6.648533 5.118852 7.259048 4.304489 8.775494 7.394603 2.793108 7.710465 2.396835 2.396140 1.389236 1.391761 7.461945 0.000000 6.568847 2.387173 3.327728 4.085376 4.472139 2.146472 3.297376 1.093326 3.097055 2.184140 3.179407 2.131744 4.463449 4.218348 2.714167 3.637683 3.882300 2.881078 4.864135 4.099128 4.643293 4.931815 0.000000 8.597860 2.794983 5.228151 6.339527 6.831392 2.765600 2.174951 2.944416 1.096060 2.179890 4.239811 4.393954 2.674932 3.464176 5.116956 5.614914 5.676363 5.708284 6.665626 6.691137 7.148446 7.103354 3.222999 0.000000 8.566644 4.042144 5.888935 6.803000 7.787776 3.391627 2.198444 3.415963 1.093303 2.203817 4.660242 4.470916 2.940279 2.686758 5.147531 6.602238 5.315200 6.076015 6.337037 6.991936 7.828170 7.088684 4.106408 1.756682 0.000000 6.395572 4.203741 5.138959 5.675898 6.919522 3.150896 2.902513 2.181930 2.165201 1.093019 4.237000 2.565881 4.352442 2.955015 2.876058 6.000328 2.907369 3.969028 4.000648 4.833719 6.686166 4.826643 2.982936 3.045875 2.410092 0.000000 6.182343 3.788385 5.372682 6.111077 6.801756 3.317229 3.389936 2.210698 2.199478 1.091757 4.710015 3.178878 4.617590 4.129125 3.215096 5.871700 3.594309 3.731910 4.365075 4.478763 6.872909 4.739056 2.356607 2.427043 2.732950 1.751908 0.000000 8.832592 3.315870 2.046856 2.451211 4.200096 2.172352 2.855291 2.906673 4.077653 3.954877 1.085741 2.783089 3.721982 2.653468 4.278542 3.348194 5.102803 5.170719 6.472982 6.524926 3.718117 7.064077 3.653909 4.745817 4.788013 4.087991 4.935605 0.000000 10.090794 2.588067 2.080169 3.105801 4.009781 2.147475 2.751888 3.560844 4.170619 4.541620 1.091410 4.070221 2.881176 3.162522 5.560909 2.876314 6.520039 6.247562 7.862304 7.633090 4.036641 8.328863 4.057474 4.506899 4.949765 4.997334 5.449171 1.764832 0.000000 6.534603 4.247654 3.641874 3.680787 5.412794 2.927540 3.439358 2.176704 3.768469 2.818914 3.078643 1.092532 4.893944 3.062388 2.140212 4.772422 2.634016 3.404214 4.022324 4.567357 4.792909 4.791976 3.046079 4.639661 4.325562 2.460068 3.623489 2.508537 4.050032 0.000000 6.506339 3.801508 2.561704 2.445384 3.864590 2.888525 4.082818 2.175292 4.510722 3.515425 2.755884 1.090040 5.375286 4.205982 2.124567 3.460237 3.297569 2.722607 4.479263 4.068371 3.283094 4.765805 2.471126 5.087370 5.349766 3.629512 4.096816 2.572206 3.839905 1.755563 0.000000 11.061878 3.142636 4.272323 5.370690 6.130416 2.901954 2.188576 4.363290 3.510393 4.604238 3.006458 5.306748 1.094470 2.761485 6.693175 4.866635 7.405976 7.521221 8.727371 8.823905 6.315710 9.344789 4.973477 3.705190 3.929344 5.073922 5.484228 3.452088 2.315938 5.135156 5.499065 0.000000 10.629381 2.512688 4.750812 6.023527 6.367328 2.847964 2.187287 4.078355 2.792592 4.061044 3.665749 5.403288 1.091099 3.467193 6.582206 5.039622 7.340578 7.218474 8.532568 8.424320 6.808702 9.000778 4.426138 2.469920 3.311918 4.804624 4.666968 4.365402 3.294047 5.500496 5.736375 1.768343 0.000000 10.926546 3.857244 5.580871 6.668563 7.505635 3.536972 2.160894 4.617821 2.816035 4.244943 4.215992 5.708705 1.094800 2.703114 6.885731 6.207247 7.357982 7.795053 8.586376 8.965208 7.678190 9.301532 5.289489 2.986665 2.784388 4.630821 5.010541 4.522359 3.843899 5.475229 6.204886 1.764703 1.768396 0.000000 8.184744 4.196282 4.384190 4.829288 6.516117 2.800512 2.212024 2.889931 2.813496 2.781962 3.144035 2.941017 3.474096 1.091343 4.030186 5.551900 4.213602 5.300153 5.552297 6.422225 6.081385 6.507881 3.981753 3.862199 2.994956 2.369792 3.841242 2.596594 3.650212 2.174224 3.609820 3.763052 4.351003 3.734892 0.000000 9.819136 4.111062 4.156829 4.743627 6.340511 2.937692 2.194036 3.825825 3.491549 4.018506 2.750773 4.100563 2.711207 1.093247 5.449772 5.291937 5.855140 6.596069 7.227955 7.843936 5.995421 8.098308 4.810565 4.319361 3.715232 3.941781 5.101533 2.304564 2.705750 3.460333 4.420449 2.523037 3.743204 2.991656 1.766144 0.000000 9.569264 4.620953 5.455014 6.141259 7.621821 3.520050 2.165374 4.037486 2.744431 3.524589 4.021032 4.544038 2.748464 1.094108 5.604247 6.493596 5.724320 6.811093 6.978864 7.901507 7.370599 7.954900 5.045790 3.661898 2.456105 3.292142 4.497613 3.725690 4.099542 3.909849 5.211840 3.139641 3.741543 2.499299 1.762102 1.761677 0.000000 8.666821 0.964286 3.684766 4.926890 4.862518 1.990197 2.705261 2.522141 2.711170 3.003592 3.207780 3.984307 3.096068 4.173367 4.889577 3.666566 5.919476 5.127178 6.953750 6.283784 5.444555 7.092565 2.259912 2.227327 3.746253 4.042981 3.266689 4.087378 3.505699 4.575076 4.224556 3.670398 2.594463 3.984312 4.514513 4.664530 4.842213 0.000000 9.757902 2.415386 2.129587 3.232370 2.153345 3.213219 4.563915 4.018009 5.345942 5.325152 2.887550 4.679669 4.763978 5.572060 5.777682 1.075942 7.092242 5.770090 8.179441 7.049284 3.157902 8.141436 3.665251 5.199530 6.396665 6.128420 5.776921 3.872546 2.995392 5.307956 4.142952 4.579250 4.471211 5.856529 5.825677 5.488916 6.536077 3.098023 0.000000 4.875909 6.114492 5.933705 5.862008 7.454162 4.918480 5.094036 3.690964 4.753086 3.484596 5.427678 2.749891 6.611838 4.624357 2.152218 6.929477 1.084699 3.388324 2.141757 3.871880 6.814518 3.376236 4.323219 5.626838 4.951844 2.627741 3.796049 4.889831 6.382023 2.402472 3.595900 7.089614 7.183927 6.948991 3.590256 5.290926 5.052175 6.136217 7.409493 0.000000 4.875528 4.713122 4.351300 4.372192 4.652574 4.403965 5.648576 3.163205 5.449475 4.139110 4.841203 2.721081 6.923123 6.184037 2.154445 4.532612 3.387834 1.085356 3.871662 2.140359 4.518175 3.377108 2.564244 5.682543 6.323684 4.465381 4.025470 5.012515 5.871522 3.750375 2.593725 7.300379 6.956826 7.751617 5.598033 6.666665 7.059707 4.689343 4.947564 4.290623 0.000000 2.873052 7.983191 7.916806 7.750715 9.055359 7.005000 7.282035 5.549287 6.617484 5.213139 7.641201 4.698383 8.795366 7.000510 3.416717 8.714058 2.158688 3.869419 1.083079 3.405869 8.459571 2.152429 5.817449 7.299021 6.757224 4.508335 5.026930 7.211674 8.654280 4.708543 5.401886 9.382386 9.224863 9.111416 6.009698 7.737606 7.337849 7.820587 9.175051 2.471788 4.954721 0.000000 2.872982 6.966612 6.809486 6.692855 6.929477 6.653287 7.681022 5.212748 7.135374 5.672707 7.235543 4.681494 9.032279 8.117568 3.418180 6.957804 3.870352 2.156969 3.405234 1.083134 6.744546 2.154307 4.659310 7.342573 7.820574 5.778064 5.203219 7.295351 8.284209 5.520598 4.792103 9.542983 9.049057 9.738669 7.388967 8.737772 8.843267 6.743530 7.328386 4.954981 2.471468 4.298118 0.000000 9.174542 5.765263 3.142178 2.101647 2.154674 5.526155 6.940650 5.620201 7.810852 7.156389 4.488117 4.976499 7.683983 7.143719 5.709391 3.146225 6.875014 5.611211 7.792381 6.690200 1.079569 7.695171 5.495226 8.147310 8.763439 7.451730 7.693691 4.547259 5.026088 5.400872 3.889416 7.327195 7.876241 8.692456 6.853880 6.832007 8.233365 6.476152 4.172410 7.248670 4.930981 8.733084 6.926817 0.000000 C17H22ClN3O 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 0 297.6543999999998 AuxInfo=1/0/N:13,14,17,18,19,20,10,9,12,11,21,16,15,8,22,7,6,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,19.2,20.2/rA:44ClONN2N2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s3s6;s8;s7;s7;s12;s3s5;s15;s15;s17;s18;s4s5;s1s19s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s2;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3800658 0.1452448 0.1161430 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= 624 RedAO= T EigKep= 1.28D-06 NBF= 624 NBsUse= 622 1.00D-06 EigRej= 9.20D-07 NBFU= 622 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= 640 638 638 639 640 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -1361.07222408104 -1361.07222408 1 1.355955981834e+03 -7.110797088336e+03 2.432024544830e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830302963 LenY= 2829885001 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. PT1001.700S Tue Jul 27 06:56:27 2021 GINC-DEPAZ02 PAULAPLA 27-Jul-2021 0 Wavefunction metconazole_trans CONF13 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1361.0722241 RMSD=4.131e-09 Dipole=-2.2478739,1.3829744,-0.0139608 Quadrupole=3.3805498,-11.8391665,8.4586166,-6.4795468,-1.4311692,-4.6306573 PG=C01 [X(C17H22Cl1N3O1)] 0 4.829955103 3.4285185839 1.469944395 0 -2.544772349 -1.6300733352 1.0805524593 0 -1.0333416825 -2.8088667619 -1.0084319513 0 -0.0260931986 -2.9734415217 -1.9118189775 0 0.1032932263 -4.5482582047 -0.3033585686 0 -2.2073060039 -0.7833665164 -0.04255805 0 -3.3746734505 0.243212687 -0.2979002936 0 -0.9610251089 0.0953374086 0.3393140768 0 -3.069219026 1.3063471042 0.7796352048 0 -1.544621725 1.4804309592 0.7428386966 0 -2.0446084022 -1.7639449656 -1.2085626813 0 0.1585039251 0.2198085498 -0.718706269 0 -4.7703390327 -0.3646464676 -0.1242338083 0 -3.2884353644 0.8784241061 -1.7008540014 0 1.3299089 1.0219555204 -0.199589884 0 -0.9417624375 -3.764568035 -0.0655579444 0 1.5652004952 2.3336431413 -0.6215993801 0 2.200971481 0.4652277523 0.745745488 0 2.6322999836 3.0787327852 -0.1187040883 0 3.2720664574 1.1899757229 1.2618273864 0 0.6273769801 -4.0213611631 -1.4423215944 0 3.4720552933 2.4950269553 0.8215488178 0 -0.511703673 -0.385925299 1.2121591523 0 -3.3958768661 0.943735101 1.7610393379 0 -3.6083423198 2.2391239428 0.5936669628 0 -1.2749337157 2.2262387533 -0.0093107654 0 -1.1391219391 1.8342024701 1.6927594467 0 -1.751720614 -1.2445728924 -2.1159228808 0 -3.0021892836 -2.2556165126 -1.3887703765 0 -0.2328060786 0.6902334562 -1.623805125 0 0.5173832966 -0.7698640033 -1.0014431187 0 -4.9669169205 -1.1479794801 -0.8628881312 0 -4.9054403704 -0.7957675271 0.8689325353 0 -5.5285706215 0.4130822758 -0.2613835218 0 -2.3016837326 1.2860742929 -1.9270671928 0 -3.5421670382 0.1589585338 -2.4839108017 0 -4.0070472944 1.7006093986 -1.7692740346 0 -2.5419249496 -1.1092106493 1.8920582311 0 -1.6363608558 -3.8439218763 0.7522977688 0 0.9097833022 2.7867752033 -1.357582188 0 2.0438402257 -0.5539030533 1.0843902276 0 2.8041295083 4.0936053566 -0.4557035746 0 3.9404862217 0.7465938367 1.9897057546 0 1.5036332259 -4.4143788364 -1.9354564315 Gaussian 16 27-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 126 C1[X(C17H22ClN3O)] 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 0 297.6543999999998 AuxInfo=1/0/N:13,14,17,18,19,20,10,9,12,11,21,16,15,8,22,7,6,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,19.2,20.2/rA:44ClONN2N2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s3s6;s8;s7;s7;s12;s3s5;s15;s15;s17;s18;s4s5;s1s19s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s2;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/metconazole_trans/octanol/CON #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 metconazole_trans CONF13 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 35 16 14 14 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 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 646 A 624 A 624 985 646 85 85 1961.8046071181 44 44 44 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 -0.0548242589 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 8.951401 0.000000 8.912103 2.835107 0.000000 8.717948 4.135537 1.362990 0.000000 9.440069 4.176513 2.194208 2.254758 0.000000 8.339705 1.446435 2.532539 3.612237 4.425076 0.000000 8.977047 2.469427 3.911762 4.915749 5.920682 1.575377 0.000000 6.776716 2.456569 3.202507 3.919069 4.807159 1.571993 2.500721 0.000000 8.208355 2.998026 4.927166 5.900943 6.746415 2.405369 1.544228 2.470811 0.000000 6.705144 3.284751 4.661162 5.402788 6.336817 2.486117 2.441912 1.556246 1.534945 0.000000 9.021957 2.346941 1.467847 2.455984 3.631154 1.532179 2.574308 2.650850 3.798612 3.818891 0.000000 6.075234 3.737258 3.267616 3.413860 4.786442 2.657178 3.558225 1.545395 3.720724 2.574086 3.004820 0.000000 10.444863 2.829481 4.552051 5.701679 6.425495 2.598295 1.532167 3.864885 2.550100 3.815937 3.250140 4.998848 0.000000 9.081036 3.818614 4.377329 5.052153 6.550244 2.584634 1.542469 3.192546 2.526658 3.061851 2.961684 3.644143 2.495395 0.000000 4.563903 4.866742 4.573224 4.553424 5.704615 3.974385 4.769612 2.529312 4.515760 3.059624 4.490728 1.511658 6.256306 4.858343 0.000000 9.349384 2.905043 1.345646 2.207490 1.327728 3.238779 4.694182 3.881129 5.563686 5.341063 2.554451 4.184787 5.120636 5.453297 5.299930 0.000000 4.028887 5.958208 5.774727 5.688763 7.042657 4.927763 5.373736 3.509300 4.949408 3.501522 5.492310 2.540969 6.904144 5.180756 1.397848 6.616814 0.000000 4.027047 5.198506 4.925202 4.883330 5.534972 4.649013 5.676822 3.209397 5.336997 3.880736 5.178173 2.525178 7.074230 6.024132 1.400841 5.331619 2.401002 0.000000 2.734199 7.100222 6.992308 6.849170 8.037472 6.192204 6.644999 4.692804 6.037854 4.554503 6.820029 3.827939 8.164310 6.511502 2.435795 7.720590 1.395265 2.786346 0.000000 2.735216 6.466927 6.299314 6.187401 6.739307 5.968168 6.892624 4.468594 6.360657 4.853267 6.564717 3.815496 8.307725 7.205188 2.436380 6.638208 2.787232 1.392424 2.425401 0.000000 9.035688 4.705920 2.101521 1.321207 1.359971 4.525414 5.959253 4.758619 6.854662 6.305729 3.505721 4.327930 6.651636 6.277605 5.241467 2.103240 6.476046 5.233863 7.495533 6.439320 0.000000 1.770795 7.299709 7.195743 7.043613 7.888082 6.614355 7.293938 5.063918 6.648533 5.118852 7.259048 4.304489 8.775494 7.394603 2.793108 7.710465 2.396835 2.396140 1.389236 1.391761 7.461945 0.000000 6.568847 2.387173 3.327728 4.085376 4.472139 2.146472 3.297376 1.093326 3.097055 2.184140 3.179407 2.131744 4.463449 4.218348 2.714167 3.637683 3.882300 2.881078 4.864135 4.099128 4.643293 4.931815 0.000000 8.597860 2.794983 5.228151 6.339527 6.831392 2.765600 2.174951 2.944416 1.096060 2.179890 4.239811 4.393954 2.674932 3.464176 5.116956 5.614914 5.676363 5.708284 6.665626 6.691137 7.148446 7.103354 3.222999 0.000000 8.566644 4.042144 5.888935 6.803000 7.787776 3.391627 2.198444 3.415963 1.093303 2.203817 4.660242 4.470916 2.940279 2.686758 5.147531 6.602238 5.315200 6.076015 6.337037 6.991936 7.828170 7.088684 4.106408 1.756682 0.000000 6.395572 4.203741 5.138959 5.675898 6.919522 3.150896 2.902513 2.181930 2.165201 1.093019 4.237000 2.565881 4.352442 2.955015 2.876058 6.000328 2.907369 3.969028 4.000648 4.833719 6.686166 4.826643 2.982936 3.045875 2.410092 0.000000 6.182343 3.788385 5.372682 6.111077 6.801756 3.317229 3.389936 2.210698 2.199478 1.091757 4.710015 3.178878 4.617590 4.129125 3.215096 5.871700 3.594309 3.731910 4.365075 4.478763 6.872909 4.739056 2.356607 2.427043 2.732950 1.751908 0.000000 8.832592 3.315870 2.046856 2.451211 4.200096 2.172352 2.855291 2.906673 4.077653 3.954877 1.085741 2.783089 3.721982 2.653468 4.278542 3.348194 5.102803 5.170719 6.472982 6.524926 3.718117 7.064077 3.653909 4.745817 4.788013 4.087991 4.935605 0.000000 10.090794 2.588067 2.080169 3.105801 4.009781 2.147475 2.751888 3.560844 4.170619 4.541620 1.091410 4.070221 2.881176 3.162522 5.560909 2.876314 6.520039 6.247562 7.862304 7.633090 4.036641 8.328863 4.057474 4.506899 4.949765 4.997334 5.449171 1.764832 0.000000 6.534603 4.247654 3.641874 3.680787 5.412794 2.927540 3.439358 2.176704 3.768469 2.818914 3.078643 1.092532 4.893944 3.062388 2.140212 4.772422 2.634016 3.404214 4.022324 4.567357 4.792909 4.791976 3.046079 4.639661 4.325562 2.460068 3.623489 2.508537 4.050032 0.000000 6.506339 3.801508 2.561704 2.445384 3.864590 2.888525 4.082818 2.175292 4.510722 3.515425 2.755884 1.090040 5.375286 4.205982 2.124567 3.460237 3.297569 2.722607 4.479263 4.068371 3.283094 4.765805 2.471126 5.087370 5.349766 3.629512 4.096816 2.572206 3.839905 1.755563 0.000000 11.061878 3.142636 4.272323 5.370690 6.130416 2.901954 2.188576 4.363290 3.510393 4.604238 3.006458 5.306748 1.094470 2.761485 6.693175 4.866635 7.405976 7.521221 8.727371 8.823905 6.315710 9.344789 4.973477 3.705190 3.929344 5.073922 5.484228 3.452088 2.315938 5.135156 5.499065 0.000000 10.629381 2.512688 4.750812 6.023527 6.367328 2.847964 2.187287 4.078355 2.792592 4.061044 3.665749 5.403288 1.091099 3.467193 6.582206 5.039622 7.340578 7.218474 8.532568 8.424320 6.808702 9.000778 4.426138 2.469920 3.311918 4.804624 4.666968 4.365402 3.294047 5.500496 5.736375 1.768343 0.000000 10.926546 3.857244 5.580871 6.668563 7.505635 3.536972 2.160894 4.617821 2.816035 4.244943 4.215992 5.708705 1.094800 2.703114 6.885731 6.207247 7.357982 7.795053 8.586376 8.965208 7.678190 9.301532 5.289489 2.986665 2.784388 4.630821 5.010541 4.522359 3.843899 5.475229 6.204886 1.764703 1.768396 0.000000 8.184744 4.196282 4.384190 4.829288 6.516117 2.800512 2.212024 2.889931 2.813496 2.781962 3.144035 2.941017 3.474096 1.091343 4.030186 5.551900 4.213602 5.300153 5.552297 6.422225 6.081385 6.507881 3.981753 3.862199 2.994956 2.369792 3.841242 2.596594 3.650212 2.174224 3.609820 3.763052 4.351003 3.734892 0.000000 9.819136 4.111062 4.156829 4.743627 6.340511 2.937692 2.194036 3.825825 3.491549 4.018506 2.750773 4.100563 2.711207 1.093247 5.449772 5.291937 5.855140 6.596069 7.227955 7.843936 5.995421 8.098308 4.810565 4.319361 3.715232 3.941781 5.101533 2.304564 2.705750 3.460333 4.420449 2.523037 3.743204 2.991656 1.766144 0.000000 9.569264 4.620953 5.455014 6.141259 7.621821 3.520050 2.165374 4.037486 2.744431 3.524589 4.021032 4.544038 2.748464 1.094108 5.604247 6.493596 5.724320 6.811093 6.978864 7.901507 7.370599 7.954900 5.045790 3.661898 2.456105 3.292142 4.497613 3.725690 4.099542 3.909849 5.211840 3.139641 3.741543 2.499299 1.762102 1.761677 0.000000 8.666821 0.964286 3.684766 4.926890 4.862518 1.990197 2.705261 2.522141 2.711170 3.003592 3.207780 3.984307 3.096068 4.173367 4.889577 3.666566 5.919476 5.127178 6.953750 6.283784 5.444555 7.092565 2.259912 2.227327 3.746253 4.042981 3.266689 4.087378 3.505699 4.575076 4.224556 3.670398 2.594463 3.984312 4.514513 4.664530 4.842213 0.000000 9.757902 2.415386 2.129587 3.232370 2.153345 3.213219 4.563915 4.018009 5.345942 5.325152 2.887550 4.679669 4.763978 5.572060 5.777682 1.075942 7.092242 5.770090 8.179441 7.049284 3.157902 8.141436 3.665251 5.199530 6.396665 6.128420 5.776921 3.872546 2.995392 5.307956 4.142952 4.579250 4.471211 5.856529 5.825677 5.488916 6.536077 3.098023 0.000000 4.875909 6.114492 5.933705 5.862008 7.454162 4.918480 5.094036 3.690964 4.753086 3.484596 5.427678 2.749891 6.611838 4.624357 2.152218 6.929477 1.084699 3.388324 2.141757 3.871880 6.814518 3.376236 4.323219 5.626838 4.951844 2.627741 3.796049 4.889831 6.382023 2.402472 3.595900 7.089614 7.183927 6.948991 3.590256 5.290926 5.052175 6.136217 7.409493 0.000000 4.875528 4.713122 4.351300 4.372192 4.652574 4.403965 5.648576 3.163205 5.449475 4.139110 4.841203 2.721081 6.923123 6.184037 2.154445 4.532612 3.387834 1.085356 3.871662 2.140359 4.518175 3.377108 2.564244 5.682543 6.323684 4.465381 4.025470 5.012515 5.871522 3.750375 2.593725 7.300379 6.956826 7.751617 5.598033 6.666665 7.059707 4.689343 4.947564 4.290623 0.000000 2.873052 7.983191 7.916806 7.750715 9.055359 7.005000 7.282035 5.549287 6.617484 5.213139 7.641201 4.698383 8.795366 7.000510 3.416717 8.714058 2.158688 3.869419 1.083079 3.405869 8.459571 2.152429 5.817449 7.299021 6.757224 4.508335 5.026930 7.211674 8.654280 4.708543 5.401886 9.382386 9.224863 9.111416 6.009698 7.737606 7.337849 7.820587 9.175051 2.471788 4.954721 0.000000 2.872982 6.966612 6.809486 6.692855 6.929477 6.653287 7.681022 5.212748 7.135374 5.672707 7.235543 4.681494 9.032279 8.117568 3.418180 6.957804 3.870352 2.156969 3.405234 1.083134 6.744546 2.154307 4.659310 7.342573 7.820574 5.778064 5.203219 7.295351 8.284209 5.520598 4.792103 9.542983 9.049057 9.738669 7.388967 8.737772 8.843267 6.743530 7.328386 4.954981 2.471468 4.298118 0.000000 9.174542 5.765263 3.142178 2.101647 2.154674 5.526155 6.940650 5.620201 7.810852 7.156389 4.488117 4.976499 7.683983 7.143719 5.709391 3.146225 6.875014 5.611211 7.792381 6.690200 1.079569 7.695171 5.495226 8.147310 8.763439 7.451730 7.693691 4.547259 5.026088 5.400872 3.889416 7.327195 7.876241 8.692456 6.853880 6.832007 8.233365 6.476152 4.172410 7.248670 4.930981 8.733084 6.926817 0.000000 C17H22ClN3O 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 0 297.6543999999998 AuxInfo=1/0/N:13,14,17,18,19,20,10,9,12,11,21,16,15,8,22,7,6,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,19.2,20.2/rA:44ClONN2N2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s3s6;s8;s7;s7;s12;s3s5;s15;s15;s17;s18;s4s5;s1s19s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s2;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3800658 0.1452448 0.1161430 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= 624 RedAO= T EigKep= 1.28D-06 NBF= 624 NBsUse= 622 1.00D-06 EigRej= 9.20D-07 NBFU= 622 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= 640 638 638 639 640 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -1361.07222408104 -1361.07222408 1 1.355955981834e+03 -7.110797088336e+03 2.432024544830e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830302963 LenY= 2829885001 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 5.0787 244.13 0.0096 0.000 84 86 0.15943 84 87 0.31393 85 86 0.56443 85 87 -0.22873 -1360.88558569 2 Singlet-A 5.5721 222.51 0.2400 0.000 84 86 -0.25265 85 86 0.27373 85 87 0.59101 3 Singlet-A 5.7960 213.91 0.0003 0.000 85 89 0.49775 85 90 -0.45705 4 Singlet-A 5.8875 210.59 0.0014 0.000 85 88 0.69204 5 Singlet-A 6.0576 204.68 0.0036 0.000 85 89 0.37592 85 90 0.44333 85 91 -0.38462 6 Singlet-A 6.1800 200.62 0.0283 0.000 82 86 -0.36542 83 86 0.53299 84 86 -0.12726 84 87 -0.18902 85 86 0.11896 7 Singlet-A 6.2549 198.22 0.0103 0.000 82 86 0.52475 83 86 0.43657 84 87 0.10591 8 Singlet-A 6.2796 197.44 0.1835 0.000 80 88 0.10398 81 88 -0.20774 82 87 -0.35098 82 88 0.11991 83 87 0.43259 84 86 0.26820 85 87 0.12583 9 Singlet-A 6.3004 196.79 0.0066 0.000 80 88 -0.26885 81 88 0.53334 82 87 -0.16055 82 88 -0.17336 83 87 0.20439 83 88 0.10925 10 Singlet-A 6.3363 195.67 0.2393 0.000 82 86 -0.23239 83 86 0.13487 83 87 -0.23873 84 86 0.18445 84 87 0.43796 85 86 -0.21169 85 87 0.13751 85 91 -0.17186 PT52660.300S Tue Jul 27 07:51:28 2021 GINC-DEPAZ02 PAULAPLA 27-Jul-2021 0 Electronic spectrum metconazole_trans CONF13 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1361.0722241 RMSD=3.784e-09 PG=C01 [X(C17H22Cl1N3O1)] 0 4.829955103 3.4285185839 1.469944395 0 -2.544772349 -1.6300733352 1.0805524593 0 -1.0333416825 -2.8088667619 -1.0084319513 0 -0.0260931986 -2.9734415217 -1.9118189775 0 0.1032932263 -4.5482582047 -0.3033585686 0 -2.2073060039 -0.7833665164 -0.04255805 0 -3.3746734505 0.243212687 -0.2979002936 0 -0.9610251089 0.0953374086 0.3393140768 0 -3.069219026 1.3063471042 0.7796352048 0 -1.544621725 1.4804309592 0.7428386966 0 -2.0446084022 -1.7639449656 -1.2085626813 0 0.1585039251 0.2198085498 -0.718706269 0 -4.7703390327 -0.3646464676 -0.1242338083 0 -3.2884353644 0.8784241061 -1.7008540014 0 1.3299089 1.0219555204 -0.199589884 0 -0.9417624375 -3.764568035 -0.0655579444 0 1.5652004952 2.3336431413 -0.6215993801 0 2.200971481 0.4652277523 0.745745488 0 2.6322999836 3.0787327852 -0.1187040883 0 3.2720664574 1.1899757229 1.2618273864 0 0.6273769801 -4.0213611631 -1.4423215944 0 3.4720552933 2.4950269553 0.8215488178 0 -0.511703673 -0.385925299 1.2121591523 0 -3.3958768661 0.943735101 1.7610393379 0 -3.6083423198 2.2391239428 0.5936669628 0 -1.2749337157 2.2262387533 -0.0093107654 0 -1.1391219391 1.8342024701 1.6927594467 0 -1.751720614 -1.2445728924 -2.1159228808 0 -3.0021892836 -2.2556165126 -1.3887703765 0 -0.2328060786 0.6902334562 -1.623805125 0 0.5173832966 -0.7698640033 -1.0014431187 0 -4.9669169205 -1.1479794801 -0.8628881312 0 -4.9054403704 -0.7957675271 0.8689325353 0 -5.5285706215 0.4130822758 -0.2613835218 0 -2.3016837326 1.2860742929 -1.9270671928 0 -3.5421670382 0.1589585338 -2.4839108017 0 -4.0070472944 1.7006093986 -1.7692740346 0 -2.5419249496 -1.1092106493 1.8920582311 0 -1.6363608558 -3.8439218763 0.7522977688 0 0.9097833022 2.7867752033 -1.357582188 0 2.0438402257 -0.5539030533 1.0843902276 0 2.8041295083 4.0936053566 -0.4557035746 0 3.9404862217 0.7465938367 1.9897057546 0 1.5036332259 -4.4143788364 -1.9354564315 Gaussian 16 27-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 126 C1[X(C17H22ClN3O)] 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 0 297.6543999999998 AuxInfo=1/0/N:13,14,17,18,19,20,10,9,12,11,21,16,15,8,22,7,6,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,19.2,20.2/rA:44ClONN2N2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s3s6;s8;s7;s7;s12;s3s5;s15;s15;s17;s18;s4s5;s1s19s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s2;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/metconazole_trans/octanol/CON #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 metconazole_trans CONF13 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 35 16 14 14 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 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 1196 A 1064 A 1064 1535 1196 85 85 1961.8046071181 44 44 44 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 -0.0548242589 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 8.951401 0.000000 8.912103 2.835107 0.000000 8.717948 4.135537 1.362990 0.000000 9.440069 4.176513 2.194208 2.254758 0.000000 8.339705 1.446435 2.532539 3.612237 4.425076 0.000000 8.977047 2.469427 3.911762 4.915749 5.920682 1.575377 0.000000 6.776716 2.456569 3.202507 3.919069 4.807159 1.571993 2.500721 0.000000 8.208355 2.998026 4.927166 5.900943 6.746415 2.405369 1.544228 2.470811 0.000000 6.705144 3.284751 4.661162 5.402788 6.336817 2.486117 2.441912 1.556246 1.534945 0.000000 9.021957 2.346941 1.467847 2.455984 3.631154 1.532179 2.574308 2.650850 3.798612 3.818891 0.000000 6.075234 3.737258 3.267616 3.413860 4.786442 2.657178 3.558225 1.545395 3.720724 2.574086 3.004820 0.000000 10.444863 2.829481 4.552051 5.701679 6.425495 2.598295 1.532167 3.864885 2.550100 3.815937 3.250140 4.998848 0.000000 9.081036 3.818614 4.377329 5.052153 6.550244 2.584634 1.542469 3.192546 2.526658 3.061851 2.961684 3.644143 2.495395 0.000000 4.563903 4.866742 4.573224 4.553424 5.704615 3.974385 4.769612 2.529312 4.515760 3.059624 4.490728 1.511658 6.256306 4.858343 0.000000 9.349384 2.905043 1.345646 2.207490 1.327728 3.238779 4.694182 3.881129 5.563686 5.341063 2.554451 4.184787 5.120636 5.453297 5.299930 0.000000 4.028887 5.958208 5.774727 5.688763 7.042657 4.927763 5.373736 3.509300 4.949408 3.501522 5.492310 2.540969 6.904144 5.180756 1.397848 6.616814 0.000000 4.027047 5.198506 4.925202 4.883330 5.534972 4.649013 5.676822 3.209397 5.336997 3.880736 5.178173 2.525178 7.074230 6.024132 1.400841 5.331619 2.401002 0.000000 2.734199 7.100222 6.992308 6.849170 8.037472 6.192204 6.644999 4.692804 6.037854 4.554503 6.820029 3.827939 8.164310 6.511502 2.435795 7.720590 1.395265 2.786346 0.000000 2.735216 6.466927 6.299314 6.187401 6.739307 5.968168 6.892624 4.468594 6.360657 4.853267 6.564717 3.815496 8.307725 7.205188 2.436380 6.638208 2.787232 1.392424 2.425401 0.000000 9.035688 4.705920 2.101521 1.321207 1.359971 4.525414 5.959253 4.758619 6.854662 6.305729 3.505721 4.327930 6.651636 6.277605 5.241467 2.103240 6.476046 5.233863 7.495533 6.439320 0.000000 1.770795 7.299709 7.195743 7.043613 7.888082 6.614355 7.293938 5.063918 6.648533 5.118852 7.259048 4.304489 8.775494 7.394603 2.793108 7.710465 2.396835 2.396140 1.389236 1.391761 7.461945 0.000000 6.568847 2.387173 3.327728 4.085376 4.472139 2.146472 3.297376 1.093326 3.097055 2.184140 3.179407 2.131744 4.463449 4.218348 2.714167 3.637683 3.882300 2.881078 4.864135 4.099128 4.643293 4.931815 0.000000 8.597860 2.794983 5.228151 6.339527 6.831392 2.765600 2.174951 2.944416 1.096060 2.179890 4.239811 4.393954 2.674932 3.464176 5.116956 5.614914 5.676363 5.708284 6.665626 6.691137 7.148446 7.103354 3.222999 0.000000 8.566644 4.042144 5.888935 6.803000 7.787776 3.391627 2.198444 3.415963 1.093303 2.203817 4.660242 4.470916 2.940279 2.686758 5.147531 6.602238 5.315200 6.076015 6.337037 6.991936 7.828170 7.088684 4.106408 1.756682 0.000000 6.395572 4.203741 5.138959 5.675898 6.919522 3.150896 2.902513 2.181930 2.165201 1.093019 4.237000 2.565881 4.352442 2.955015 2.876058 6.000328 2.907369 3.969028 4.000648 4.833719 6.686166 4.826643 2.982936 3.045875 2.410092 0.000000 6.182343 3.788385 5.372682 6.111077 6.801756 3.317229 3.389936 2.210698 2.199478 1.091757 4.710015 3.178878 4.617590 4.129125 3.215096 5.871700 3.594309 3.731910 4.365075 4.478763 6.872909 4.739056 2.356607 2.427043 2.732950 1.751908 0.000000 8.832592 3.315870 2.046856 2.451211 4.200096 2.172352 2.855291 2.906673 4.077653 3.954877 1.085741 2.783089 3.721982 2.653468 4.278542 3.348194 5.102803 5.170719 6.472982 6.524926 3.718117 7.064077 3.653909 4.745817 4.788013 4.087991 4.935605 0.000000 10.090794 2.588067 2.080169 3.105801 4.009781 2.147475 2.751888 3.560844 4.170619 4.541620 1.091410 4.070221 2.881176 3.162522 5.560909 2.876314 6.520039 6.247562 7.862304 7.633090 4.036641 8.328863 4.057474 4.506899 4.949765 4.997334 5.449171 1.764832 0.000000 6.534603 4.247654 3.641874 3.680787 5.412794 2.927540 3.439358 2.176704 3.768469 2.818914 3.078643 1.092532 4.893944 3.062388 2.140212 4.772422 2.634016 3.404214 4.022324 4.567357 4.792909 4.791976 3.046079 4.639661 4.325562 2.460068 3.623489 2.508537 4.050032 0.000000 6.506339 3.801508 2.561704 2.445384 3.864590 2.888525 4.082818 2.175292 4.510722 3.515425 2.755884 1.090040 5.375286 4.205982 2.124567 3.460237 3.297569 2.722607 4.479263 4.068371 3.283094 4.765805 2.471126 5.087370 5.349766 3.629512 4.096816 2.572206 3.839905 1.755563 0.000000 11.061878 3.142636 4.272323 5.370690 6.130416 2.901954 2.188576 4.363290 3.510393 4.604238 3.006458 5.306748 1.094470 2.761485 6.693175 4.866635 7.405976 7.521221 8.727371 8.823905 6.315710 9.344789 4.973477 3.705190 3.929344 5.073922 5.484228 3.452088 2.315938 5.135156 5.499065 0.000000 10.629381 2.512688 4.750812 6.023527 6.367328 2.847964 2.187287 4.078355 2.792592 4.061044 3.665749 5.403288 1.091099 3.467193 6.582206 5.039622 7.340578 7.218474 8.532568 8.424320 6.808702 9.000778 4.426138 2.469920 3.311918 4.804624 4.666968 4.365402 3.294047 5.500496 5.736375 1.768343 0.000000 10.926546 3.857244 5.580871 6.668563 7.505635 3.536972 2.160894 4.617821 2.816035 4.244943 4.215992 5.708705 1.094800 2.703114 6.885731 6.207247 7.357982 7.795053 8.586376 8.965208 7.678190 9.301532 5.289489 2.986665 2.784388 4.630821 5.010541 4.522359 3.843899 5.475229 6.204886 1.764703 1.768396 0.000000 8.184744 4.196282 4.384190 4.829288 6.516117 2.800512 2.212024 2.889931 2.813496 2.781962 3.144035 2.941017 3.474096 1.091343 4.030186 5.551900 4.213602 5.300153 5.552297 6.422225 6.081385 6.507881 3.981753 3.862199 2.994956 2.369792 3.841242 2.596594 3.650212 2.174224 3.609820 3.763052 4.351003 3.734892 0.000000 9.819136 4.111062 4.156829 4.743627 6.340511 2.937692 2.194036 3.825825 3.491549 4.018506 2.750773 4.100563 2.711207 1.093247 5.449772 5.291937 5.855140 6.596069 7.227955 7.843936 5.995421 8.098308 4.810565 4.319361 3.715232 3.941781 5.101533 2.304564 2.705750 3.460333 4.420449 2.523037 3.743204 2.991656 1.766144 0.000000 9.569264 4.620953 5.455014 6.141259 7.621821 3.520050 2.165374 4.037486 2.744431 3.524589 4.021032 4.544038 2.748464 1.094108 5.604247 6.493596 5.724320 6.811093 6.978864 7.901507 7.370599 7.954900 5.045790 3.661898 2.456105 3.292142 4.497613 3.725690 4.099542 3.909849 5.211840 3.139641 3.741543 2.499299 1.762102 1.761677 0.000000 8.666821 0.964286 3.684766 4.926890 4.862518 1.990197 2.705261 2.522141 2.711170 3.003592 3.207780 3.984307 3.096068 4.173367 4.889577 3.666566 5.919476 5.127178 6.953750 6.283784 5.444555 7.092565 2.259912 2.227327 3.746253 4.042981 3.266689 4.087378 3.505699 4.575076 4.224556 3.670398 2.594463 3.984312 4.514513 4.664530 4.842213 0.000000 9.757902 2.415386 2.129587 3.232370 2.153345 3.213219 4.563915 4.018009 5.345942 5.325152 2.887550 4.679669 4.763978 5.572060 5.777682 1.075942 7.092242 5.770090 8.179441 7.049284 3.157902 8.141436 3.665251 5.199530 6.396665 6.128420 5.776921 3.872546 2.995392 5.307956 4.142952 4.579250 4.471211 5.856529 5.825677 5.488916 6.536077 3.098023 0.000000 4.875909 6.114492 5.933705 5.862008 7.454162 4.918480 5.094036 3.690964 4.753086 3.484596 5.427678 2.749891 6.611838 4.624357 2.152218 6.929477 1.084699 3.388324 2.141757 3.871880 6.814518 3.376236 4.323219 5.626838 4.951844 2.627741 3.796049 4.889831 6.382023 2.402472 3.595900 7.089614 7.183927 6.948991 3.590256 5.290926 5.052175 6.136217 7.409493 0.000000 4.875528 4.713122 4.351300 4.372192 4.652574 4.403965 5.648576 3.163205 5.449475 4.139110 4.841203 2.721081 6.923123 6.184037 2.154445 4.532612 3.387834 1.085356 3.871662 2.140359 4.518175 3.377108 2.564244 5.682543 6.323684 4.465381 4.025470 5.012515 5.871522 3.750375 2.593725 7.300379 6.956826 7.751617 5.598033 6.666665 7.059707 4.689343 4.947564 4.290623 0.000000 2.873052 7.983191 7.916806 7.750715 9.055359 7.005000 7.282035 5.549287 6.617484 5.213139 7.641201 4.698383 8.795366 7.000510 3.416717 8.714058 2.158688 3.869419 1.083079 3.405869 8.459571 2.152429 5.817449 7.299021 6.757224 4.508335 5.026930 7.211674 8.654280 4.708543 5.401886 9.382386 9.224863 9.111416 6.009698 7.737606 7.337849 7.820587 9.175051 2.471788 4.954721 0.000000 2.872982 6.966612 6.809486 6.692855 6.929477 6.653287 7.681022 5.212748 7.135374 5.672707 7.235543 4.681494 9.032279 8.117568 3.418180 6.957804 3.870352 2.156969 3.405234 1.083134 6.744546 2.154307 4.659310 7.342573 7.820574 5.778064 5.203219 7.295351 8.284209 5.520598 4.792103 9.542983 9.049057 9.738669 7.388967 8.737772 8.843267 6.743530 7.328386 4.954981 2.471468 4.298118 0.000000 9.174542 5.765263 3.142178 2.101647 2.154674 5.526155 6.940650 5.620201 7.810852 7.156389 4.488117 4.976499 7.683983 7.143719 5.709391 3.146225 6.875014 5.611211 7.792381 6.690200 1.079569 7.695171 5.495226 8.147310 8.763439 7.451730 7.693691 4.547259 5.026088 5.400872 3.889416 7.327195 7.876241 8.692456 6.853880 6.832007 8.233365 6.476152 4.172410 7.248670 4.930981 8.733084 6.926817 0.000000 C17H22ClN3O 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 0 297.6543999999998 AuxInfo=1/0/N:13,14,17,18,19,20,10,9,12,11,21,16,15,8,22,7,6,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,19.2,20.2/rA:44ClONN2N2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s3s6;s8;s7;s7;s12;s3s5;s15;s15;s17;s18;s4s5;s1s19s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s2;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3800658 0.1452448 0.1161430 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= 1064 RedAO= T EigKep= 1.06D-06 NBF= 1064 NBsUse= 1061 1.00D-06 EigRej= 8.10D-07 NBFU= 1061 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= 1177 1177 1177 1177 1177 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -1361.07812323596 -1361.13405664919 -0.055933413238 -1361.13401621796 0.000040431230 -1361.13432955880 -0.000313340835 -1361.13435710726 -0.000027548463 -1361.13436078595 -0.000003678689 -1361.13436110394 -0.000000317988 -1361.13436112588 -0.000000021947 -1361.13436112968 -0.000000003794 -1361.13436113003 -0.000000000351 -1361.13436113006 -0.000000000027 -1361.13436113010 -0.000000000041 -1361.13436113 12 1.355682837918e+03 -7.110875343310e+03 2.432313806671e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2828264135 LenY= 2826832523 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. PT43317.200S Tue Jul 27 08:36:39 2021 GINC-DEPAZ02 PAULAPLA 27-Jul-2021 0 Single Point metconazole_trans CONF13 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1361.1343611 RMSD=3.747e-09 Dipole=-2.2401457,1.3321439,-0.0131276 Quadrupole=3.2178703,-11.6451502,8.4272798,-6.4035877,-1.6036502,-4.6470256 PG=C01 [X(C17H22Cl1N3O1)] 0 4.829955103 3.4285185839 1.469944395 0 -2.544772349 -1.6300733352 1.0805524593 0 -1.0333416825 -2.8088667619 -1.0084319513 0 -0.0260931986 -2.9734415217 -1.9118189775 0 0.1032932263 -4.5482582047 -0.3033585686 0 -2.2073060039 -0.7833665164 -0.04255805 0 -3.3746734505 0.243212687 -0.2979002936 0 -0.9610251089 0.0953374086 0.3393140768 0 -3.069219026 1.3063471042 0.7796352048 0 -1.544621725 1.4804309592 0.7428386966 0 -2.0446084022 -1.7639449656 -1.2085626813 0 0.1585039251 0.2198085498 -0.718706269 0 -4.7703390327 -0.3646464676 -0.1242338083 0 -3.2884353644 0.8784241061 -1.7008540014 0 1.3299089 1.0219555204 -0.199589884 0 -0.9417624375 -3.764568035 -0.0655579444 0 1.5652004952 2.3336431413 -0.6215993801 0 2.200971481 0.4652277523 0.745745488 0 2.6322999836 3.0787327852 -0.1187040883 0 3.2720664574 1.1899757229 1.2618273864 0 0.6273769801 -4.0213611631 -1.4423215944 0 3.4720552933 2.4950269553 0.8215488178 0 -0.511703673 -0.385925299 1.2121591523 0 -3.3958768661 0.943735101 1.7610393379 0 -3.6083423198 2.2391239428 0.5936669628 0 -1.2749337157 2.2262387533 -0.0093107654 0 -1.1391219391 1.8342024701 1.6927594467 0 -1.751720614 -1.2445728924 -2.1159228808 0 -3.0021892836 -2.2556165126 -1.3887703765 0 -0.2328060786 0.6902334562 -1.623805125 0 0.5173832966 -0.7698640033 -1.0014431187 0 -4.9669169205 -1.1479794801 -0.8628881312 0 -4.9054403704 -0.7957675271 0.8689325353 0 -5.5285706215 0.4130822758 -0.2613835218 0 -2.3016837326 1.2860742929 -1.9270671928 0 -3.5421670382 0.1589585338 -2.4839108017 0 -4.0070472944 1.7006093986 -1.7692740346 0 -2.5419249496 -1.1092106493 1.8920582311 0 -1.6363608558 -3.8439218763 0.7522977688 0 0.9097833022 2.7867752033 -1.357582188 0 2.0438402257 -0.5539030533 1.0843902276 0 2.8041295083 4.0936053566 -0.4557035746 0 3.9404862217 0.7465938367 1.9897057546 0 1.5036332259 -4.4143788364 -1.9354564315