Gaussian 16 GINC-CIBELES2-315 PAULAPLA Optimization metconazole_trans CONF35 water 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=Water) 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-2587756/Gau-13712.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2587756/" chk=/home/paulapla/almacen/ADAMA/censo_results/metconazole_trans/water/CONF35/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 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=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 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 CONF35 water 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 1.7347 1.4184 0.9638 1.3365 1.4466 1.3318 1.3082 1.3127 1.3455 1.5703 1.5412 1.5332 1.5536 1.53 1.5325 1.5306 1.5365 1.0943 1.5311 1.0913 1.0928 1.0916 1.0902 1.0865 1.0925 1.5029 1.0913 1.0903 1.091 1.0943 1.0908 1.0897 1.0917 1.0914 1.3945 1.3911 1.0779 1.3855 1.084 1.3886 1.0832 1.387 1.0815 1.3842 1.0815 1.0789 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 20 109.3676 122.0544 109.4664 128.1854 102.5662 101.9413 111.0097 103.6067 107.8771 105.0974 112.6812 116.2152 103.635 111.9943 112.8356 111.1224 110.3154 107.0007 101.4673 116.0285 108.895 111.3341 111.5892 107.5069 107.1875 111.6631 109.8764 111.8482 110.1349 106.1539 104.1049 112.6335 110.2902 112.4209 110.9087 106.5632 112.3684 107.427 107.5244 112.7735 109.6821 106.7779 111.1376 111.1021 110.3051 108.9123 108.4078 106.8399 109.6153 112.3436 112.9677 106.5707 106.5463 108.4422 113.4688 112.3182 109.2344 107.729 106.8867 106.8606 120.3279 121.5478 118.1151 110.7209 123.2057 126.05 121.38 119.6807 118.9382 121.4294 119.7789 118.7913 119.0776 120.2627 120.6592 119.0306 120.2205 120.7489 115.3015 121.449 123.2472 119.4732 119.56 120.9667 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 56.0955 168.4308 -67.815 174.6897 0.4399 -93.219 31.385 145.9921 79.8784 -155.5177 -40.9106 -0.6525 -178.9901 -174.4505 7.212 -0.1019 179.3552 0.5419 178.8214 -0.2706 -179.7168 88.2007 -31.6602 -152.4729 -23.1839 -143.0448 96.1425 -150.6743 89.4648 -31.3479 -76.2493 162.9415 41.5426 40.3254 -80.4838 158.1173 165.6361 44.8269 -76.5719 -54.03 -175.6314 65.5092 -176.9243 61.4743 -57.3851 61.7141 -59.8873 -178.7467 -2.8839 -125.7044 116.7841 117.5698 -5.2507 -122.7622 -123.9239 113.2556 -4.2559 -176.5166 -58.2336 64.8369 68.1054 -173.6117 -50.5412 -52.3799 65.903 -171.0265 -53.6967 68.7887 -172.8326 61.685 -175.8296 -57.451 -177.3165 -54.8311 63.5476 -41.8478 -163.9105 77.179 82.2029 -39.8598 -158.7704 -157.6734 80.2639 -38.6466 -169.7097 68.8453 -49.4417 74.9332 -46.5118 -164.7988 -47.5737 -169.0187 72.6943 28.0345 150.2376 -90.5696 150.7403 -87.0567 32.1361 -91.4677 30.7353 149.9282 72.9804 -105.8998 -164.3025 16.8173 -48.4046 132.7152 -178.7186 1.664 0.1995 -179.418 178.7281 -1.4881 -0.1761 179.6078 -0.0174 -179.7861 179.6028 -0.1659 -0.0288 179.9752 -179.8147 0.1893 179.9467 -0.1962 -0.2855 179.5716 -179.9242 0.2188 0.0718 -179.7852 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1990.4786600274 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= 1.31D-06 NBF= 624 NBsUse= 621 1.00D-06 EigRej= 8.81D-07 NBFU= 621 Berny optimization. local minimum Step number 30 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00071 0.00194 0.00345 0.00392 0.00526 0.00573 0.00705 0.00950 0.01207 0.01616 0.01838 0.02086 0.02211 0.02223 0.02232 0.02246 0.02266 0.02269 0.02273 0.02277 0.02646 0.02655 0.02722 0.03620 0.03975 0.04079 0.04374 0.04723 0.04764 0.04971 0.05092 0.05212 0.05287 0.05340 0.05414 0.05603 0.05688 0.05757 0.05860 0.06177 0.06285 0.06369 0.07052 0.07380 0.07514 0.08336 0.09092 0.09315 0.09684 0.09997 0.11229 0.12330 0.13184 0.14535 0.15050 0.15262 0.15660 0.15968 0.15993 0.16000 0.16005 0.16014 0.16026 0.16033 0.16053 0.16175 0.16518 0.17719 0.17760 0.19782 0.20177 0.21471 0.22052 0.22838 0.23608 0.24445 0.24870 0.24999 0.25244 0.25671 0.26223 0.27626 0.27947 0.28584 0.29158 0.29368 0.29474 0.30490 0.31146 0.33033 0.33909 0.34253 0.34469 0.34505 0.34562 0.34617 0.34654 0.34663 0.34708 0.34717 0.34754 0.34814 0.35012 0.35264 0.35491 0.35631 0.35727 0.35811 0.35814 0.36058 0.36194 0.36323 0.38196 0.40516 0.43085 0.43236 0.46956 0.47693 0.47912 0.48712 0.49752 0.53618 0.55024 0.58200 0.62449 0.63819 -1.72979994e-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 3.34784 2.73770 1.82448 2.57677 2.76657 2.53725 2.49642 2.51240 2.57326 2.99135 2.92272 2.90485 2.95900 2.90486 2.91314 2.91034 2.92485 2.06550 2.91371 2.06433 2.06569 2.06419 2.06293 2.05075 2.06327 2.85487 2.06206 2.05975 2.06649 2.07051 2.06353 2.06247 2.06686 2.06689 2.64858 2.64164 2.03426 2.63147 2.05062 2.63769 2.04945 2.63051 2.04634 2.62523 2.04619 2.03894 1.89968 2.12168 1.90691 2.25070 1.79531 1.79096 1.92827 1.79734 1.87560 1.84163 1.98103 2.03114 1.80301 1.95140 1.96517 1.94337 1.92580 1.87595 1.77332 2.02520 1.88167 1.94679 1.95518 1.88115 1.87351 1.94323 1.91046 1.95235 1.91941 1.86509 1.81812 1.95853 1.91693 1.96354 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0.00003 0.00002 0.00001 0.00003 0.00001 -0.00000 0.00002 -0.00005 -0.00005 -0.00005 -0.00005 -0.00005 -0.00005 -0.00004 -0.00004 -0.00004 -0.00003 -0.00003 -0.00004 -0.00004 -0.00003 -0.00005 -0.00005 -0.00005 -0.00007 0.00006 0.00007 0.00006 0.00008 0.00005 0.00006 0.00001 0.00001 -0.00000 -0.00001 -0.00001 -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 -0.00001 -0.00001 3.34786 2.73770 1.82447 2.57678 2.76659 2.53725 2.49641 2.51240 2.57326 2.99137 2.92273 2.90486 2.95900 2.90486 2.91314 2.91034 2.92485 2.06551 2.91372 2.06433 2.06569 2.06419 2.06293 2.05075 2.06327 2.85487 2.06206 2.05975 2.06649 2.07051 2.06354 2.06247 2.06686 2.06689 2.64859 2.64164 2.03426 2.63147 2.05062 2.63769 2.04945 2.63052 2.04634 2.62523 2.04619 2.03894 1.89967 2.12168 1.90691 2.25070 1.79530 1.79095 1.92828 1.79732 1.87562 1.84163 1.98102 2.03112 1.80301 1.95140 1.96517 1.94338 1.92581 1.87594 1.77332 2.02521 1.88167 1.94678 1.95518 1.88114 1.87351 1.94323 1.91047 1.95234 1.91942 1.86508 1.81813 1.95853 1.91694 1.96354 1.93090 1.87623 1.96656 1.85551 1.88833 1.95935 1.90241 1.88879 1.94021 1.92545 1.92110 1.90729 1.89391 1.87440 1.90994 1.94461 1.95677 1.87764 1.87795 1.89409 1.96584 1.94892 1.90220 1.88930 1.87800 1.87620 2.09728 2.12137 2.06427 1.92927 2.14527 2.20856 2.11785 2.08623 2.07911 2.11816 2.08756 2.07747 2.07272 2.10633 2.10414 2.07238 2.10583 2.10498 2.00232 2.12523 2.15559 2.08039 2.08180 2.12099 1.12533 3.08503 -1.04448 3.05461 -0.00023 -1.85214 0.30114 2.32654 1.18408 -2.94583 -0.92042 -0.00301 -3.13126 -3.04953 0.10541 0.00343 3.13525 0.00474 3.13238 -0.00518 -3.13680 1.53310 -0.55842 -2.67257 -0.39797 -2.48949 1.67954 -2.64199 1.54967 -0.56448 -1.32668 2.84179 0.73121 0.69601 -1.41870 2.75391 2.90989 0.79518 -1.31540 -1.05816 3.13066 1.03825 3.08753 0.99316 -1.09924 0.94477 -1.14959 3.04119 -0.05330 -2.19550 2.02950 2.04372 -0.09848 -2.15666 -2.15784 1.98315 -0.07503 -3.09068 -1.01644 1.11030 1.18551 -3.02345 -0.89671 -0.92559 1.14864 -3.00780 -0.91640 1.21383 -2.99923 1.08799 -3.06498 -0.99485 -3.07309 -0.94287 1.12726 -0.72229 -2.85112 1.34621 1.44627 -0.68255 -2.76841 -2.72644 1.42792 -0.65794 -2.91047 1.25397 -0.81148 1.35354 -0.76522 -2.83066 -0.79961 -2.91836 1.29938 0.48572 2.61122 -1.57321 2.62227 -1.53541 0.56335 -1.59134 0.53417 2.63293 1.29000 -1.82668 -2.86384 0.30266 -0.82500 2.34150 -3.11856 0.02386 -0.00107 3.14135 3.11712 -0.02509 -0.00002 3.14096 0.00236 -3.13764 -3.14006 0.00312 -0.00024 -3.14075 -3.14121 0.00146 3.14043 -0.00263 -0.00274 3.13738 -3.14148 0.00159 -0.00097 -3.14108 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000001 0.000467 0.000084 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.803762e-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 1.7716 1.4487 0.9655 1.3636 1.464 1.3427 1.3211 1.3295 1.3617 1.583 1.5466 1.5372 1.5658 1.5372 1.5416 1.5401 1.5478 1.093 1.5419 1.0924 1.0931 1.0923 1.0917 1.0852 1.0918 1.5107 1.0912 1.09 1.0935 1.0957 1.092 1.0914 1.0937 1.0938 1.4016 1.3979 1.0765 1.3925 1.0851 1.3958 1.0845 1.392 1.0829 1.3892 1.0828 1.079 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 108.8435 121.5635 109.2581 128.9554 102.8637 102.6143 110.4815 102.9798 107.4638 105.5177 113.5044 116.3756 103.3048 111.8071 112.5961 111.347 110.3404 107.4841 101.6037 116.0355 107.8116 111.5426 112.0238 107.7818 107.3442 111.339 109.461 111.8614 109.974 106.862 104.1703 112.2157 109.8319 112.5024 110.6325 107.5008 112.6752 106.3136 108.1933 112.2635 108.9995 108.22 111.1662 110.3199 110.0702 109.2798 108.513 107.3961 109.4316 111.4171 112.1139 107.5816 107.5989 108.5235 112.6342 111.6648 108.9878 108.2495 107.6013 107.4986 120.1655 121.5457 118.2739 110.5391 122.9142 126.5417 121.3439 119.5323 119.1238 121.3617 119.6079 119.0304 118.758 120.6838 120.5582 118.7386 120.6554 120.606 114.7239 121.767 123.5067 119.1976 119.2785 121.5239 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 64.4715 176.754 -59.8484 175.0195 -0.0128 -106.1101 17.2645 133.312 67.8556 -168.7698 -52.7223 -0.1713 -179.4091 -174.7268 6.0354 0.1944 179.638 0.2689 179.4725 -0.2936 -179.7263 87.8421 -31.9929 -153.1258 -22.801 -142.636 96.2311 -151.3753 88.7897 -32.3432 -76.0126 162.823 41.896 39.8786 -81.2858 157.7872 166.7259 45.5614 -75.3656 -60.6275 179.3732 59.4872 176.9049 56.9056 -62.9805 54.1329 -65.8664 174.2475 -3.0557 -125.7954 116.2787 117.0945 -5.6451 -123.5711 -123.6365 113.6238 -4.3021 -177.0808 -58.2359 63.6168 67.9265 -173.2286 -51.3759 -53.03 65.8149 -172.3324 -52.5073 69.5459 -171.8445 62.3352 -175.6116 -57.002 -176.0773 -54.024 64.5855 -41.3853 -163.3573 77.1307 82.8643 -39.1077 -158.6197 -156.2143 81.8137 -37.6983 -166.7546 71.8498 -46.4916 77.5546 -43.841 -162.1824 -45.8117 -167.2073 74.4513 27.8312 149.6135 -90.1355 150.2471 -87.9705 32.2805 -91.1739 30.6085 150.8595 73.9085 -104.665 -164.0895 17.337 -47.2717 134.1548 -178.6806 1.367 -0.0609 179.9866 178.5984 -1.4369 -0.0012 179.9635 0.1354 -179.7736 -179.912 0.179 -0.0134 -179.9521 -179.9783 0.083 179.9333 -0.151 -0.1576 179.7582 -179.9933 0.091 -0.0546 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0560431702 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 8.742229 0.000000 8.576873 2.799335 0.000000 7.721875 3.799751 1.336455 0.000000 9.049418 4.034364 2.175776 2.241906 0.000000 8.227498 1.418360 2.476152 3.313245 4.314540 0.000000 8.915113 2.464655 3.871845 4.715851 5.819751 1.570272 0.000000 6.710520 2.327136 3.096910 3.361991 4.663984 1.541198 2.470167 0.000000 8.077238 3.144076 4.884432 5.490219 6.686227 2.455505 1.553570 2.414376 0.000000 6.875455 2.813575 4.495443 4.882368 5.987311 2.378217 2.482682 1.530580 1.531117 0.000000 8.801272 2.386943 1.446584 2.435326 3.580273 1.533183 2.583233 2.610281 3.793944 3.808398 0.000000 6.023193 3.734133 3.547952 3.357157 5.221866 2.610437 3.224938 1.536494 3.121163 2.532713 3.077689 0.000000 10.292436 2.756820 4.606942 5.696951 6.353355 2.570249 1.529994 3.751788 2.543145 3.556551 3.384309 4.717678 0.000000 9.316790 3.769965 4.282461 4.979859 6.424091 2.584992 1.532513 3.353417 2.532862 3.604644 2.860084 3.446892 2.461829 0.000000 4.520539 4.784660 4.592557 4.074161 5.853150 3.910497 4.571026 2.507010 4.104935 3.146977 4.437993 1.502935 6.036085 4.874446 0.000000 9.302383 2.997629 1.331793 2.178552 1.312709 3.275078 4.690927 3.975002 5.708280 5.230690 2.499660 4.698156 5.106712 5.314987 5.612973 0.000000 3.986888 5.162102 4.602019 3.808577 5.355520 4.537536 5.526631 3.180686 5.202505 4.029882 4.876942 2.513956 6.911524 5.947804 1.394487 5.429345 0.000000 3.988190 5.789890 5.917983 5.450666 7.232975 4.900232 5.218290 3.485051 4.404624 3.583007 5.595545 2.526231 6.674725 5.434364 1.391119 6.954348 2.389171 0.000000 2.701981 6.379306 5.905041 5.029485 6.391212 5.856967 6.795833 4.433150 6.292907 5.037652 6.255062 3.796730 8.170336 7.238249 2.424145 6.628073 1.385543 2.771866 0.000000 2.700799 6.904487 6.991179 6.377216 8.045743 6.147655 6.548132 4.661083 5.647644 4.687124 6.838052 3.807632 7.972092 6.821582 2.424486 7.939104 2.772732 1.388633 2.411561 0.000000 8.058668 4.355306 2.063555 1.308199 1.345461 4.246695 5.751594 4.277298 6.497945 5.732864 3.457966 4.462583 6.579739 6.174953 4.945430 2.065033 4.360437 6.333189 5.385075 7.093472 0.000000 1.734696 7.145585 6.971459 6.187752 7.667599 6.538796 7.222701 5.033279 6.468464 5.301246 7.103972 4.288546 8.627623 7.601090 2.785844 7.784270 2.389888 2.389526 1.387036 1.384195 6.676988 0.000000 6.373078 2.409417 2.953611 3.042595 4.040987 2.159848 3.405025 1.094251 3.369700 2.184622 2.986944 2.137696 4.504144 4.366057 2.622401 3.590863 2.789746 3.751699 3.970641 4.705256 3.678594 4.779389 0.000000 8.765803 3.593538 5.727377 6.439043 7.431255 3.252244 2.203711 3.345220 1.091333 2.186096 4.636469 4.184078 2.543946 3.230779 5.059495 6.409166 6.125461 5.230239 7.137272 6.380810 7.375731 7.235048 4.176047 0.000000 7.874207 4.108084 5.437817 5.885370 7.352825 3.172782 2.182237 2.921289 1.092777 2.165733 4.291485 3.086984 3.288355 2.492700 3.978973 6.417460 5.248522 4.022074 6.278265 5.288696 6.998720 6.281042 3.952408 1.746072 0.000000 6.053062 3.855961 5.289148 5.455812 6.703348 3.363804 3.407733 2.195486 2.193354 1.091583 4.685625 2.673576 4.539534 4.300226 2.789851 6.080519 3.749897 2.842636 4.538932 3.818881 6.298676 4.553684 2.691024 2.734723 2.385447 0.000000 7.278208 2.601424 4.770641 5.270577 5.980842 2.747376 2.988498 2.165328 2.173576 1.090246 4.240845 3.451335 3.669359 4.349021 3.937723 5.246135 4.573475 4.404999 5.484277 5.345708 5.929269 5.811086 2.407850 2.393328 3.028495 1.748918 0.000000 8.622196 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4.770171 3.597718 2.915263 3.785017 4.246776 5.501986 3.162436 5.490020 4.347857 4.300735 2.719920 6.792595 5.950642 2.154364 4.040266 1.085143 3.388899 2.141848 3.873679 3.034337 3.378066 2.574102 6.439157 5.689898 4.352567 4.785765 4.359667 5.337020 3.746207 2.587018 7.643547 7.044832 6.941680 5.338473 6.365925 6.862485 5.599262 4.883271 0.000000 4.877397 5.946216 6.188675 5.984070 7.486931 4.963880 5.001208 3.672600 4.051035 3.502306 5.761046 2.745941 6.439794 5.111829 2.151357 7.094714 3.389413 1.084522 3.872892 2.143280 6.810059 3.376602 4.187464 4.818325 3.480634 2.705952 4.412188 5.459637 6.736401 2.396838 3.600861 6.748978 7.184687 6.722654 4.371205 6.054649 5.392088 6.773326 7.632866 4.290181 0.000000 2.873162 6.911205 6.026511 5.255373 5.730611 6.525049 7.656346 5.207705 7.288489 5.966360 6.758661 4.680645 8.971972 8.140432 3.417716 6.264545 2.156549 3.871265 1.082876 3.406369 5.053976 2.154768 4.572063 8.135701 7.369754 5.578044 6.295121 6.786950 7.796771 5.515471 4.789166 9.767772 9.352707 9.005819 7.446921 8.683687 8.937466 7.806076 7.049547 2.473302 4.955749 0.000000 2.873139 7.769822 7.857173 7.416567 8.640227 7.013401 7.303595 5.532233 6.272854 5.378128 7.772468 4.696766 8.706415 7.548556 3.416729 8.562827 3.871349 2.159152 3.407059 1.082798 7.924861 2.152690 5.640985 6.919459 5.831408 4.409787 6.012491 7.543669 8.816282 4.703965 5.407552 9.082534 9.458125 8.836009 6.787222 8.458785 7.863472 8.687174 9.174249 4.956468 2.474240 4.299001 0.000000 7.528932 5.623142 3.139308 2.100033 2.154193 5.323025 6.784545 5.104237 7.424719 6.591042 4.491623 4.910614 7.758087 7.039123 5.040693 3.143118 4.178407 6.367166 4.950581 6.916560 1.078960 6.293125 4.504464 8.372512 7.775412 6.981347 6.891773 4.603366 5.148477 5.864833 4.145187 8.724207 7.552685 8.002723 6.579368 6.957725 8.111742 6.074166 4.168884 3.136645 7.145435 4.743690 7.989211 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3910890 0.1554618 0.1221563 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= 640 640 640 640 640 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 1973.1106681162 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 -0.0554344447 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 646 A 624 A 624 985 646 85 85 1978.2112655842 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 -0.0559829887 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 646 A 624 A 624 985 646 85 85 1972.5421151371 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 -0.0557611973 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 646 A 624 A 624 985 646 85 85 1975.3368180952 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 -0.0557766860 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 646 A 624 A 624 985 646 85 85 1975.8366473700 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 -0.0558235063 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 646 A 624 A 624 985 646 85 85 1976.2406045818 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 -0.0558460288 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 646 A 624 A 624 985 646 85 85 1976.1405225404 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 -0.0558447345 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 646 A 624 A 624 985 646 85 85 1976.1757897090 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 -0.0558533171 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 646 A 624 A 624 985 646 85 85 1976.2845685063 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 -0.0558632176 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 646 A 624 A 624 985 646 85 85 1976.4350713005 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 -0.0558741628 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 646 A 624 A 624 985 646 85 85 1976.7142317273 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 -0.0558916111 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 646 A 624 A 624 985 646 85 85 1977.5405658544 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 -0.0559448319 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 646 A 624 A 624 985 646 85 85 1980.6077082196 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 -0.0561550943 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 646 A 624 A 624 985 646 85 85 1979.8414761407 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 -0.0561048654 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 646 A 624 A 624 985 646 85 85 1980.3104520510 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 -0.0561332129 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 646 A 624 A 624 985 646 85 85 1967.6921815452 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 -0.0549840541 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 646 A 624 A 624 985 646 85 85 1994.9559455795 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 -0.0572379741 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 646 A 624 A 624 985 646 85 85 1981.5819316129 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 -0.0562211384 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 646 A 624 A 624 985 646 85 85 1979.9048253456 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 -0.0561156691 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 646 A 624 A 624 985 646 85 85 1981.1814270085 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 -0.0561508412 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 646 A 624 A 624 985 646 85 85 1981.5437173227 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 -0.0562148084 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 646 A 624 A 624 985 646 85 85 1985.3621799208 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 -0.0565271096 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 646 A 624 A 624 985 646 85 85 1982.0480124820 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 -0.0562627902 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 646 A 624 A 624 985 646 85 85 1983.9406774352 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 -0.0563979462 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 646 A 624 A 624 985 646 85 85 1983.8155077019 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 -0.0563857051 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 646 A 624 A 624 985 646 85 85 1983.9413124606 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 -0.0563950827 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 646 A 624 A 624 985 646 85 85 1983.8022380032 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 -0.0563850857 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 646 A 624 A 624 985 646 85 85 1983.7702058781 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 -0.0563837889 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 646 A 624 A 624 985 646 85 85 1983.8173972100 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 -0.0563876469 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 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= 1.47D-06 NBF= 624 NBsUse= 621 1.00D-06 EigRej= 9.49D-07 NBFU= 621 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= 640 640 640 640 640 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -1360.46233127173 -1360.70997841953 -0.247647147799 -1361.03513275539 -0.325154335856 -1361.05167568380 -0.016542928416 -1361.06099128072 -0.009315596917 -1361.06137734522 -0.000386064506 -1361.06142519030 -0.000047845076 -1361.06142776737 -0.000002577066 -1361.06142800430 -0.000000236937 -1361.06142804137 -0.000000037065 -1361.06142804318 -0.000000001814 -1361.06142804331 -0.000000000126 -1361.06142804338 -0.000000000075 -1361.06142804325 0.000000000127 -1361.06142804 14 1.356600413966e+03 -7.169124242577e+03 2.461032984454e+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. -2.62228991e+00 -2.21797536e+00 9.67715235e-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 0.013395741 0.006210021 0.005309387 -0.003291924 -0.005300154 0.013405358 -0.011460540 0.002832161 -0.001828404 0.012061467 0.009619998 -0.010335686 0.005101107 -0.012020126 0.008871066 0.003566546 0.003167615 -0.009927437 -0.003531704 0.001084600 -0.001608807 0.003404927 -0.001495155 0.002580381 -0.002418342 0.006216716 0.000577513 0.001888258 0.004409985 0.004759260 -0.005721669 0.000695736 -0.006984837 0.000946436 0.000047112 -0.006045256 -0.005599582 -0.001060570 0.001245313 -0.000056894 0.000935685 -0.006227921 -0.001270326 -0.000679453 -0.001457753 -0.015918488 -0.004116736 0.004537981 -0.000136255 -0.005310446 0.000132717 -0.003300855 0.003402012 -0.001880858 0.003250797 -0.003655384 0.001628658 -0.000159192 0.005123647 -0.000584314 0.017436101 -0.004502267 0.000748551 -0.006783935 -0.003227488 -0.002562994 -0.001317418 -0.000978456 -0.000696520 -0.000926481 -0.000170292 0.000605604 0.000492894 -0.000239554 -0.000722314 0.000819458 0.000293331 -0.000626833 -0.000824641 -0.001375385 0.000698360 0.000797465 0.000522201 0.000904218 -0.000405517 0.000540113 0.002087367 -0.000603548 -0.000035811 0.000829819 -0.000212457 -0.000425407 0.000611675 -0.000603472 0.001760340 -0.000961793 0.001109838 -0.001529330 -0.000396341 0.001249779 -0.000379249 0.001536043 0.001376401 -0.000113464 0.000542336 -0.000561288 -0.001587958 0.000152649 -0.001282284 0.001456398 0.000359106 -0.000775958 -0.001897093 0.000285258 -0.000461502 0.001385079 -0.000252907 -0.000589854 -0.000680231 0.000219144 -0.001096673 0.000276669 -0.000297978 0.001187500 -0.000179668 0.000516654 0.000719137 0.001070168 0.000225110 0.000506945 -0.000089910 0.000029424 0.017436101 0.004338773 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1361.06507599893 -1361.06507994574 -0.000003946815 -1361.06507996893 -0.000000023187 -1361.06508000354 -0.000000034609 -1361.06508000712 -0.000000003584 -1361.06508000743 -0.000000000309 -1361.06508000773 -0.000000000301 -1361.06508000749 0.000000000241 -1361.06508000765 -0.000000000160 -1361.06508001 9 1.355968380105e+03 -7.155168280313e+03 2.454366737290e+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) PT311465.600S Tue Jul 27 03:41:56 2021 -2.89843414e+00 -1.89303596e+00 8.66388403e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1361.06508 3.655E-9 2.758E-6 6.7996942,-4.1257404,-2.6739539,1.9381262,1.127539,0.1356517 C01 [X(C17H22Cl1N3O1)] -3.3011961 0.3895429 -1.2982662 0.000007834 0.000000148 -0.000001507 0.000003293 0.000002528 0.000002950 -0.000002003 -0.000008545 0.000000899 0.000004299 -0.000006753 -0.000002701 -0.000003178 -0.000005815 -0.000001657 -0.000000628 -0.000000370 0.000006530 -0.000001877 0.000005920 -0.000001175 0.000000091 -0.000002193 0.000000822 0.000000989 -0.000001230 -0.000001377 0.000000872 -0.000000195 -0.000001552 -0.000004652 0.000003689 -0.000001572 -0.000002123 -0.000000729 0.000002280 0.000003099 0.000000935 0.000000319 -0.000001800 0.000000709 0.000003571 -0.000000957 0.000002737 -0.000002603 0.000000929 0.000006186 0.000004778 0.000004370 -0.000004803 0.000000378 -0.000003652 -0.000003178 -0.000002658 -0.000000266 -0.000006285 -0.000002324 0.000004777 0.000000939 -0.000002343 -0.000006432 0.000009931 0.000002452 -0.000002925 -0.000000546 -0.000004659 0.000001869 0.000000295 0.000000266 0.000000810 0.000002506 0.000000720 -0.000000254 0.000002539 0.000000228 0.000001941 0.000000190 0.000000390 0.000001730 0.000002409 0.000001461 -0.000000708 0.000000846 0.000001051 -0.000000799 -0.000000377 0.000000487 0.000000649 -0.000000639 -0.000002766 -0.000000676 -0.000001672 -0.000001931 -0.000001323 0.000002444 0.000001808 -0.000002676 0.000001565 0.000002314 -0.000000760 0.000002163 0.000002341 0.000000370 -0.000000315 -0.000000154 -0.000001899 -0.000000449 0.000000306 -0.000000841 0.000001247 0.000000240 0.000001665 0.000001705 0.000001591 -0.000001388 -0.000000975 0.000002080 -0.000000199 -0.000000423 -0.000001204 0.000001273 -0.000000459 -0.000002153 0.000000687 -0.000002059 -0.000002186 0.000001203 -0.000001106 -0.000003064 -0.000000737 -0.000002516 -0.000000674 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-CIBELES2-315 PAULAPLA Optimization metconazole_trans CONF35 water 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 CONF35 water 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/water/CONF35/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 1.7716 1.4487 0.9655 1.3636 1.464 1.3427 1.3211 1.3295 1.3617 1.583 1.5466 1.5372 1.5658 1.5372 1.5416 1.5401 1.5478 1.093 1.5419 1.0924 1.0931 1.0923 1.0917 1.0852 1.0918 1.5107 1.0912 1.09 1.0935 1.0957 1.092 1.0914 1.0937 1.0938 1.4016 1.3979 1.0765 1.3925 1.0851 1.3958 1.0845 1.392 1.0829 1.3892 1.0828 1.079 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 20 108.8435 121.5635 109.2581 128.9554 102.8637 102.6143 110.4815 102.9798 107.4638 105.5177 113.5044 116.3756 103.3048 111.8071 112.5961 111.347 110.3404 107.4841 101.6037 116.0355 107.8116 111.5426 112.0238 107.7818 107.3442 111.339 109.461 111.8614 109.974 106.862 104.1703 112.2157 109.8319 112.5024 110.6325 107.5008 112.6752 106.3136 108.1933 112.2635 108.9995 108.22 111.1662 110.3199 110.0702 109.2798 108.513 107.3961 109.4316 111.4171 112.1139 107.5816 107.5989 108.5235 112.6342 111.6648 108.9878 108.2495 107.6013 107.4986 120.1655 121.5457 118.2739 110.5391 122.9142 126.5417 121.3439 119.5323 119.1238 121.3617 119.6079 119.0304 118.758 120.6838 120.5582 118.7386 120.6554 120.606 114.7239 121.767 123.5067 119.1976 119.2785 121.5239 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 64.4715 176.754 -59.8484 175.0195 -0.0128 -106.1101 17.2645 133.312 67.8556 -168.7698 -52.7223 -0.1713 -179.4091 -174.7268 6.0354 0.1944 179.638 0.2689 179.4725 -0.2936 -179.7263 87.8421 -31.9929 -153.1258 -22.801 -142.636 96.2311 -151.3753 88.7897 -32.3432 -76.0126 162.823 41.896 39.8786 -81.2858 157.7872 166.7259 45.5614 -75.3656 -60.6275 179.3732 59.4872 176.9049 56.9056 -62.9805 54.1329 -65.8664 174.2475 -3.0557 -125.7954 116.2787 117.0945 -5.6451 -123.5711 -123.6365 113.6238 -4.3021 -177.0808 -58.2359 63.6168 67.9265 -173.2286 -51.3759 -53.03 65.8149 -172.3324 -52.5073 69.5459 -171.8445 62.3352 -175.6116 -57.002 -176.0773 -54.024 64.5855 -41.3853 -163.3573 77.1307 82.8643 -39.1077 -158.6197 -156.2143 81.8137 -37.6983 -166.7546 71.8498 -46.4916 77.5546 -43.841 -162.1824 -45.8117 -167.2073 74.4513 27.8312 149.6135 -90.1355 150.2471 -87.9705 32.2805 -91.1739 30.6085 150.8595 73.9085 -104.665 -164.0895 17.337 -47.2717 134.1548 -178.6806 1.367 -0.0609 179.9866 178.5984 -1.4369 -0.0012 179.9635 0.1354 -179.7736 -179.912 0.179 -0.0134 -179.9521 -179.9783 0.083 179.9333 -0.151 -0.1576 179.7582 -179.9933 0.091 -0.0546 -179.9703 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00057 0.00165 0.00291 0.00419 0.00525 0.00566 0.00593 0.00773 0.00858 0.01216 0.01593 0.01715 0.01742 0.01929 0.02063 0.02252 0.02315 0.02382 0.02551 0.02644 0.02842 0.02879 0.03644 0.03664 0.03888 0.04011 0.04186 0.04269 0.04388 0.04406 0.04541 0.04627 0.04689 0.04723 0.04733 0.05066 0.05402 0.05564 0.05786 0.05972 0.06055 0.06433 0.06761 0.07052 0.07259 0.07717 0.08153 0.08387 0.09030 0.09379 0.10016 0.11042 0.11157 0.11464 0.11745 0.11868 0.11924 0.12085 0.12228 0.12576 0.12764 0.13212 0.14506 0.14880 0.14950 0.15232 0.15420 0.16788 0.17914 0.18181 0.18891 0.19281 0.19697 0.20298 0.20940 0.21265 0.22215 0.22404 0.22687 0.23204 0.24570 0.24744 0.25432 0.25903 0.26392 0.26981 0.27832 0.28636 0.29162 0.29943 0.30318 0.32177 0.32675 0.32818 0.33071 0.33125 0.33251 0.33269 0.33365 0.33466 0.33535 0.33786 0.33859 0.33975 0.34127 0.34352 0.34424 0.35264 0.35624 0.35788 0.35986 0.36110 0.36159 0.37114 0.37779 0.39289 0.40646 0.40765 0.41810 0.42418 0.46045 0.46178 0.49229 0.50069 0.51869 0.55394 Angle between quadratic step and forces= 76.01 degrees. 1 2 0.00011105 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 3.34784 2.73770 1.82448 2.57677 2.76657 2.53725 2.49642 2.51240 2.57326 2.99135 2.92272 2.90485 2.95900 2.90486 2.91314 2.91034 2.92485 2.06550 2.91371 2.06433 2.06569 2.06419 2.06293 2.05075 2.06327 2.85487 2.06206 2.05975 2.06649 2.07051 2.06353 2.06247 2.06686 2.06689 2.64858 2.64164 2.03426 2.63147 2.05062 2.63769 2.04945 2.63051 2.04634 2.62523 2.04619 2.03894 1.89968 2.12168 1.90691 2.25070 1.79531 1.79096 1.92827 1.79734 1.87560 1.84163 1.98103 2.03114 1.80301 1.95140 1.96517 1.94337 1.92580 1.87595 1.77332 2.02520 1.88167 1.94679 1.95518 1.88115 1.87351 1.94323 1.91046 1.95235 1.91941 1.86509 1.81812 1.95853 1.91693 1.96354 1.93090 1.87624 1.96655 1.85552 1.88833 1.95937 1.90240 1.88879 1.94022 1.92545 1.92109 1.90729 1.89391 1.87442 1.90994 1.94459 1.95676 1.87765 1.87795 1.89409 1.96584 1.94892 1.90220 1.88931 1.87800 1.87620 2.09728 2.12137 2.06427 1.92927 2.14526 2.20857 2.11785 2.08623 2.07910 2.11816 2.08755 2.07747 2.07272 2.10633 2.10414 2.07238 2.10583 2.10497 2.00231 2.12523 2.15560 2.08039 2.08180 2.12099 1.12524 3.08494 -1.04455 3.05467 -0.00022 -1.85197 0.30132 2.32673 1.18430 -2.94559 -0.92018 -0.00299 -3.13128 -3.04956 0.10534 0.00339 3.13528 0.00469 3.13239 -0.00512 -3.13682 1.53313 -0.55838 -2.67255 -0.39795 -2.48947 1.67955 -2.64200 1.54967 -0.56450 -1.32667 2.84180 0.73122 0.69601 -1.41871 2.75391 2.90992 0.79520 -1.31538 -1.05815 3.13065 1.03825 3.08757 0.99319 -1.09922 0.94480 -1.14959 3.04119 -0.05333 -2.19554 2.02945 2.04368 -0.09853 -2.15672 -2.15786 1.98311 -0.07509 -3.09064 -1.01641 1.11032 1.18554 -3.02341 -0.89668 -0.92555 1.14869 -3.00777 -0.91643 1.21380 -2.99925 1.08795 -3.06500 -0.99487 -3.07313 -0.94290 1.12723 -0.72231 -2.85112 1.34619 1.44625 -0.68256 -2.76844 -2.72645 1.42792 -0.65796 -2.91042 1.25401 -0.81143 1.35358 -0.76517 -2.83062 -0.79956 -2.91832 1.29942 0.48575 2.61125 -1.57316 2.62231 -1.53538 0.56340 -1.59128 0.53422 2.63299 1.28995 -1.82675 -2.86390 0.30259 -0.82505 2.34144 -3.11856 0.02386 -0.00106 3.14136 3.11713 -0.02508 -0.00002 3.14096 0.00236 -3.13764 -3.14006 0.00312 -0.00023 -3.14076 -3.14121 0.00145 3.14043 -0.00263 -0.00275 3.13737 -3.14148 0.00159 -0.00095 -3.14107 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 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0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00002 -0.00000 0.00002 -0.00000 -0.00000 0.00001 -0.00001 0.00003 0.00000 -0.00002 -0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00002 0.00001 -0.00002 0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00001 -0.00001 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 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00007 0.00007 0.00007 -0.00010 -0.00000 -0.00020 -0.00023 -0.00024 -0.00032 -0.00036 -0.00036 -0.00003 0.00003 0.00008 0.00014 0.00003 -0.00003 0.00005 -0.00001 -0.00005 0.00001 -0.00002 -0.00003 -0.00002 -0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00000 -0.00001 -0.00000 -0.00003 -0.00005 -0.00003 -0.00002 0.00002 0.00001 -0.00004 -0.00001 -0.00001 -0.00002 0.00002 0.00001 0.00003 0.00004 0.00005 0.00002 0.00003 0.00004 0.00002 0.00003 0.00004 -0.00004 -0.00004 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00004 -0.00003 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00000 0.00002 0.00002 0.00001 0.00003 0.00001 -0.00001 0.00001 -0.00003 -0.00004 -0.00004 -0.00004 -0.00005 -0.00005 -0.00003 -0.00004 -0.00004 -0.00003 -0.00002 -0.00004 -0.00003 -0.00002 -0.00004 -0.00005 -0.00004 -0.00006 0.00009 0.00011 0.00011 0.00013 0.00010 0.00012 0.00002 0.00002 0.00000 -0.00000 -0.00002 -0.00003 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 3.34788 2.73769 1.82447 2.57679 2.76660 2.53725 2.49641 2.51240 2.57327 2.99138 2.92272 2.90486 2.95899 2.90486 2.91314 2.91034 2.92484 2.06551 2.91372 2.06433 2.06569 2.06419 2.06293 2.05075 2.06327 2.85487 2.06206 2.05975 2.06649 2.07051 2.06354 2.06247 2.06686 2.06689 2.64860 2.64163 2.03426 2.63147 2.05062 2.63770 2.04945 2.63052 2.04634 2.62523 2.04619 2.03894 1.89967 2.12166 1.90691 2.25071 1.79531 1.79096 1.92828 1.79733 1.87562 1.84163 1.98101 2.03113 1.80300 1.95140 1.96518 1.94338 1.92581 1.87595 1.77332 2.02520 1.88168 1.94679 1.95518 1.88113 1.87351 1.94323 1.91047 1.95234 1.91942 1.86508 1.81813 1.95853 1.91693 1.96354 1.93090 1.87622 1.96656 1.85550 1.88834 1.95935 1.90242 1.88880 1.94021 1.92546 1.92109 1.90729 1.89391 1.87440 1.90994 1.94461 1.95677 1.87764 1.87794 1.89409 1.96584 1.94892 1.90220 1.88930 1.87799 1.87620 2.09728 2.12137 2.06427 1.92927 2.14527 2.20855 2.11785 2.08623 2.07911 2.11816 2.08756 2.07747 2.07271 2.10633 2.10414 2.07237 2.10583 2.10498 2.00232 2.12523 2.15559 2.08039 2.08180 2.12100 1.12531 3.08501 -1.04448 3.05457 -0.00023 -1.85217 0.30109 2.32649 1.18399 -2.94594 -0.92054 -0.00302 -3.13125 -3.04948 0.10548 0.00343 3.13525 0.00474 3.13237 -0.00518 -3.13681 1.53311 -0.55841 -2.67257 -0.39797 -2.48949 1.67954 -2.64199 1.54968 -0.56448 -1.32668 2.84177 0.73121 0.69601 -1.41872 2.75390 2.90988 0.79515 -1.31541 -1.05817 3.13067 1.03826 3.08753 0.99318 -1.09923 0.94478 -1.14957 3.04120 -0.05331 -2.19551 2.02949 2.04371 -0.09849 -2.15668 -2.15784 1.98314 -0.07504 -3.09068 -1.01645 1.11029 1.18551 -3.02344 -0.89670 -0.92558 1.14865 -3.00780 -0.91641 1.21382 -2.99924 1.08797 -3.06498 -0.99486 -3.07310 -0.94288 1.12725 -0.72229 -2.85112 1.34621 1.44628 -0.68255 -2.76841 -2.72645 1.42791 -0.65794 -2.91045 1.25397 -0.81147 1.35354 -0.76522 -2.83066 -0.79960 -2.91836 1.29938 0.48572 2.61123 -1.57320 2.62227 -1.53540 0.56336 -1.59133 0.53418 2.63293 1.29004 -1.82663 -2.86379 0.30272 -0.82495 2.34156 -3.11854 0.02388 -0.00106 3.14136 3.11711 -0.02511 -0.00002 3.14095 0.00236 -3.13765 -3.14005 0.00312 -0.00024 -3.14075 -3.14121 0.00146 3.14043 -0.00264 -0.00275 3.13737 -3.14147 0.00159 -0.00096 -3.14108 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000001 0.000638 0.000111 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.197129e-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 1.7716 1.4487 0.9655 1.3636 1.464 1.3427 1.3211 1.3295 1.3617 1.583 1.5466 1.5372 1.5658 1.5372 1.5416 1.5401 1.5478 1.093 1.5419 1.0924 1.0931 1.0923 1.0917 1.0852 1.0918 1.5107 1.0912 1.09 1.0935 1.0957 1.092 1.0914 1.0937 1.0938 1.4016 1.3979 1.0765 1.3925 1.0851 1.3958 1.0845 1.392 1.0829 1.3892 1.0828 1.079 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 108.8435 121.5635 109.2581 128.9554 102.8637 102.6143 110.4815 102.9798 107.4638 105.5177 113.5044 116.3756 103.3048 111.8071 112.5961 111.347 110.3404 107.4841 101.6037 116.0355 107.8116 111.5426 112.0238 107.7818 107.3442 111.339 109.461 111.8614 109.974 106.862 104.1703 112.2157 109.8319 112.5024 110.6325 107.5008 112.6752 106.3136 108.1933 112.2635 108.9995 108.22 111.1662 110.3199 110.0702 109.2798 108.513 107.3961 109.4316 111.4171 112.1139 107.5816 107.5989 108.5235 112.6342 111.6648 108.9878 108.2495 107.6013 107.4986 120.1655 121.5457 118.2739 110.5391 122.9142 126.5417 121.3439 119.5323 119.1238 121.3617 119.6079 119.0304 118.758 120.6838 120.5582 118.7386 120.6554 120.606 114.7239 121.767 123.5067 119.1976 119.2785 121.5239 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 64.4715 176.754 -59.8484 175.0195 -0.0128 -106.1101 17.2645 133.312 67.8556 -168.7698 -52.7223 -0.1713 -179.4091 -174.7268 6.0354 0.1944 179.638 0.2689 179.4725 -0.2936 -179.7263 87.8421 -31.9929 -153.1258 -22.801 -142.636 96.2311 -151.3753 88.7897 -32.3432 -76.0126 162.823 41.896 39.8786 -81.2858 157.7872 166.7259 45.5614 -75.3656 -60.6275 179.3732 59.4872 176.9049 56.9056 -62.9805 54.1329 -65.8664 174.2475 -3.0557 -125.7954 116.2787 117.0945 -5.6451 -123.5711 -123.6365 113.6238 -4.3021 -177.0808 -58.2359 63.6168 67.9265 -173.2286 -51.3759 -53.03 65.8149 -172.3324 -52.5073 69.5459 -171.8445 62.3352 -175.6116 -57.002 -176.0773 -54.024 64.5855 -41.3853 -163.3573 77.1307 82.8643 -39.1077 -158.6197 -156.2143 81.8137 -37.6983 -166.7546 71.8498 -46.4916 77.5546 -43.841 -162.1824 -45.8117 -167.2073 74.4513 27.8312 149.6135 -90.1355 150.2471 -87.9705 32.2805 -91.1739 30.6085 150.8595 73.9085 -104.665 -164.0895 17.337 -47.2717 134.1548 -178.6806 1.367 -0.0609 179.9866 178.5984 -1.4369 -0.0012 179.9635 0.1354 -179.7736 -179.912 0.179 -0.0134 -179.9521 -179.9783 0.083 179.9333 -0.151 -0.1576 179.7582 -179.9933 0.091 -0.0546 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1983.8173972100 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 -0.0563876469 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 8.776950 0.000000 8.412791 2.887262 0.000000 7.732741 4.063011 1.363568 0.000000 8.470657 4.142180 2.196107 2.259247 0.000000 8.276505 1.448730 2.498272 3.457024 4.328570 0.000000 9.029113 2.491869 3.913653 4.808669 5.875718 1.582952 0.000000 6.764571 2.344665 3.054185 3.528496 4.510834 1.546639 2.491551 0.000000 8.223752 3.164122 4.900486 5.615082 6.659280 2.469494 1.565835 2.431433 0.000000 6.986382 2.828354 4.485222 5.065879 5.876791 2.392107 2.503733 1.540086 1.541871 0.000000 8.815905 2.407981 1.464007 2.468299 3.622062 1.537180 2.609510 2.620574 3.822957 3.829460 0.000000 6.073378 3.766693 3.457294 3.383379 4.974801 2.624709 3.261519 1.547762 3.154730 2.553032 3.100067 0.000000 10.407342 2.770147 4.688473 5.812714 6.513043 2.583898 1.537186 3.772540 2.562643 3.580201 3.405217 4.757268 0.000000 9.440165 3.808866 4.309827 4.961419 6.470162 2.599501 1.541568 3.377883 2.550756 3.629404 2.897840 3.484894 2.482594 0.000000 4.562983 4.806032 4.448257 4.078459 5.451564 3.925818 4.629456 2.523180 4.178498 3.199366 4.441177 1.510730 6.095209 4.936939 0.000000 8.813352 2.978424 1.342656 2.206746 1.329506 3.224874 4.719849 3.754391 5.640013 5.050871 2.533322 4.459015 5.231264 5.385338 5.247003 0.000000 4.027449 5.171487 4.403573 3.802189 4.829399 4.539341 5.572762 3.205692 5.281610 4.105638 4.839662 2.524814 6.953701 5.987985 1.401570 4.957458 0.000000 4.029153 5.812540 5.794786 5.453733 6.832591 4.928369 5.300040 3.495476 4.493243 3.623041 5.624517 2.538928 6.761283 5.535230 1.397895 6.603934 2.403050 0.000000 2.735373 6.387068 5.701002 5.016981 5.801597 5.865932 6.857703 4.461898 6.392457 5.125200 6.220866 3.814440 8.228314 7.297540 2.435970 6.116261 1.392516 2.788398 0.000000 2.734181 6.923320 6.845508 6.374639 7.567991 6.177223 6.638336 4.678589 5.753817 4.745231 6.857773 3.826459 8.067195 6.930090 2.435841 7.527341 2.788554 1.395803 2.426883 0.000000 7.778938 4.605487 2.099182 1.321051 1.361713 4.357984 5.844257 4.324055 6.576393 5.819702 3.505922 4.350655 6.738024 6.181219 4.741369 2.100616 4.090353 6.127125 5.084681 6.847937 0.000000 1.771602 7.151958 6.785112 6.172279 7.105952 6.553210 7.297079 5.051759 6.572952 5.374645 7.089440 4.301824 8.702762 7.683292 2.791381 7.298425 2.396233 2.396422 1.392004 1.389212 6.388044 0.000000 6.408509 2.399357 2.885783 3.283525 3.820926 2.149648 3.414491 1.093017 3.383884 2.197505 2.971328 2.150241 4.506656 4.381753 2.629545 3.261989 2.813982 3.744223 3.991675 4.702077 3.764283 4.781733 0.000000 8.930813 3.604006 5.758090 6.584441 7.439417 3.264928 2.211340 3.360791 1.092395 2.196602 4.661726 4.218058 2.559442 3.247967 5.137497 6.364486 6.212882 5.325562 7.249655 6.499475 7.489223 7.354704 4.187539 0.000000 8.047068 4.127300 5.427206 5.948893 7.279251 3.178840 2.187980 2.933027 1.093114 2.173416 4.317160 3.115769 3.307882 2.502187 4.062524 6.330759 5.335532 4.135836 6.392600 5.423646 7.008674 6.408813 3.966665 1.755270 0.000000 6.191963 3.870357 5.251295 5.615997 6.522541 3.373449 3.426889 2.199350 2.204474 1.092320 4.702273 2.682046 4.565673 4.320459 2.849083 5.848923 3.849620 2.881104 4.657833 3.888780 6.335676 4.653917 2.709439 2.752278 2.394505 0.000000 7.379080 2.598149 4.774661 5.505080 5.902397 2.755365 3.002158 2.168948 2.180664 1.091654 4.249630 3.467665 3.683287 4.368977 3.979369 5.062734 4.643844 4.430325 5.566329 5.388974 6.081211 5.874724 2.412154 2.400949 3.036843 1.761263 0.000000 8.721924 3.372425 2.052693 2.507340 4.218889 2.191948 2.859777 2.955700 4.013076 4.171475 1.085212 2.887002 3.865540 2.578921 4.277402 3.337042 4.801089 5.392965 6.186067 6.663245 3.762001 6.978310 3.482774 4.951460 4.235219 4.900208 4.812141 0.000000 9.893439 2.635079 2.081725 3.228430 4.017826 2.155885 2.860362 3.533741 4.300517 4.540868 1.091837 4.143572 3.159574 3.097555 5.516765 2.805643 5.916457 6.666857 7.291076 7.920718 4.128164 8.170174 3.877340 4.974217 4.867764 5.506546 4.830765 1.763727 0.000000 6.528387 4.267161 4.210959 4.210627 5.940427 2.980151 3.061698 2.181571 2.807571 2.682477 3.524834 1.091193 4.596302 2.964059 2.135794 5.312177 3.400307 2.628659 4.562114 4.017138 5.299328 4.785072 3.052441 3.864380 2.422493 2.710118 3.744334 3.116232 4.453925 0.000000 6.506957 3.987409 2.849394 2.520757 4.424836 2.789958 3.616010 2.177493 3.921242 3.475541 2.675723 1.089971 5.051217 3.583861 2.125096 3.997852 2.719612 3.301751 4.066476 4.483322 3.616818 4.765584 2.578353 5.004562 3.904432 3.745981 4.309854 2.254777 3.737012 1.757818 0.000000 11.006163 3.837747 5.668385 6.726252 7.568013 3.527881 2.162689 4.570934 2.857580 4.165823 4.307862 5.389960 1.093538 2.644003 6.718345 6.290839 7.707256 7.222479 8.958289 8.543113 7.724069 9.310266 5.408003 2.608543 3.358562 5.023455 4.341605 4.585426 4.043185 5.025441 5.735855 0.000000 11.014741 2.928234 4.414789 5.612908 6.216781 2.828296 2.189392 4.264545 3.522519 4.398875 3.163982 5.201146 1.095665 2.781278 6.611750 4.898254 7.352987 7.426634 8.681416 8.747079 6.506647 9.286950 4.893668 3.643304 4.217505 5.430383 4.489703 3.671119 2.584914 5.133888 5.278239 1.766393 0.000000 10.422665 2.541130 5.006968 6.198786 6.573953 2.880070 2.195254 3.910465 2.765872 3.499709 3.925692 5.141622 1.091975 3.456674 6.335938 5.308873 7.103251 6.982531 8.306029 8.204138 6.969716 8.780403 4.470737 2.490453 3.709643 4.499262 3.276105 4.578032 3.718156 5.111586 5.548350 1.763610 1.775695 0.000000 8.675187 4.218069 4.204486 4.561703 6.339105 2.821772 2.205132 3.180204 2.841895 3.632407 2.971028 2.808829 3.461848 1.091412 4.206429 5.414791 5.298749 4.774923 6.578932 6.163677 5.835033 6.925476 4.188300 3.742182 2.517180 4.126779 4.547431 2.353533 3.465770 2.160174 2.835272 3.686773 3.770132 4.344883 0.000000 10.202093 4.036192 4.149461 4.859524 6.327813 2.941342 2.194901 4.018428 3.516114 4.501713 2.725840 4.148091 2.688201 1.093733 5.647899 5.212083 6.560157 6.391249 7.917648 7.779922 6.075723 8.432736 4.902222 4.141197 3.587475 5.280848 5.143040 2.361459 2.604636 3.776476 3.985732 2.895350 2.537200 3.741296 1.770612 0.000000 9.991418 4.620194 5.398222 6.041572 7.549220 3.532161 2.160999 4.191484 2.744684 4.100820 3.977245 4.262967 2.735677 1.093750 5.616244 6.444609 6.784798 5.993288 8.033428 7.373263 7.266935 8.268475 5.244288 3.173203 2.457457 4.675623 4.827080 3.653360 4.085695 3.545617 4.493365 2.440372 3.185316 3.702018 1.763355 1.764068 0.000000 9.730998 0.965471 3.163644 4.472767 4.430871 1.983550 2.687497 3.209289 3.646833 3.629347 2.564327 4.538560 2.470350 3.904304 5.685023 3.157609 6.062653 6.698588 7.305881 7.848817 5.012225 8.095245 3.334493 3.946070 4.615450 4.706289 3.377614 3.567117 2.369536 4.945210 4.645641 3.551412 2.335015 2.235838 4.498692 3.918757 4.668153 0.000000 9.516804 2.635660 2.128920 3.232941 2.151904 3.305552 4.679389 4.072279 5.641860 5.142431 2.859699 5.054657 4.884061 5.526399 5.919392 1.076485 5.728936 7.216593 6.877367 8.171728 3.155213 8.004389 3.620568 6.209830 6.463623 6.043108 4.967828 3.839193 2.822717 5.834987 4.743645 5.963245 4.487556 4.810489 5.757530 5.323440 6.522689 2.576248 0.000000 4.877166 4.770171 3.597718 2.915263 3.785017 4.246776 5.501986 3.162436 5.490020 4.347857 4.300735 2.719920 6.792595 5.950642 2.154364 4.040266 1.085143 3.388899 2.141848 3.873679 3.034337 3.378066 2.574102 6.439157 5.689898 4.352567 4.785765 4.359667 5.337020 3.746207 2.587018 7.643547 7.044832 6.941680 5.338473 6.365925 6.862485 5.599262 4.883271 0.000000 4.877397 5.946216 6.188675 5.984070 7.486931 4.963880 5.001208 3.672600 4.051035 3.502306 5.761046 2.745941 6.439794 5.111829 2.151357 7.094714 3.389413 1.084522 3.872892 2.143280 6.810059 3.376602 4.187464 4.818325 3.480634 2.705952 4.412188 5.459637 6.736401 2.396838 3.600861 6.748978 7.184687 6.722654 4.371205 6.054649 5.392088 6.773326 7.632866 4.290181 0.000000 2.873162 6.911205 6.026511 5.255373 5.730611 6.525049 7.656346 5.207705 7.288489 5.966360 6.758661 4.680645 8.971972 8.140432 3.417716 6.264545 2.156549 3.871265 1.082876 3.406369 5.053976 2.154768 4.572063 8.135701 7.369754 5.578044 6.295121 6.786950 7.796771 5.515471 4.789166 9.767772 9.352707 9.005819 7.446921 8.683687 8.937466 7.806076 7.049547 2.473302 4.955749 0.000000 2.873139 7.769822 7.857173 7.416567 8.640227 7.013401 7.303595 5.532233 6.272854 5.378128 7.772468 4.696766 8.706415 7.548556 3.416729 8.562827 3.871349 2.159152 3.407059 1.082798 7.924861 2.152690 5.640985 6.919459 5.831408 4.409787 6.012491 7.543669 8.816282 4.703965 5.407552 9.082534 9.458125 8.836009 6.787222 8.458785 7.863472 8.687174 9.174249 4.956468 2.474240 4.299001 0.000000 7.528932 5.623142 3.139308 2.100033 2.154193 5.323025 6.784545 5.104237 7.424719 6.591042 4.491623 4.910614 7.758087 7.039123 5.040693 3.143118 4.178407 6.367166 4.950581 6.916560 1.078960 6.293125 4.504464 8.372512 7.775412 6.981347 6.891773 4.603366 5.148477 5.864833 4.145187 8.724207 7.552685 8.002723 6.579368 6.957725 8.111742 6.074166 4.168884 3.136645 7.145435 4.743690 7.989211 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3910890 0.1554618 0.1221563 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= 1.47D-06 NBF= 624 NBsUse= 621 1.00D-06 EigRej= 9.49D-07 NBFU= 621 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= 640 640 640 640 640 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -1361.06508000759 -1361.06508001 1 1.355968379696e+03 -7.155168278096e+03 2.454366735482e+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= 78.3553, EpsInf= 1.7778) 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= 2.35D+02 7.16D+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= 3.42D+01 1.05D+00. 132 vectors produced by pass 2 Test12= 4.56D-14 1.00D-09 XBig12= 2.48D-01 4.64D-02. 132 vectors produced by pass 3 Test12= 4.56D-14 1.00D-09 XBig12= 1.19D-03 2.77D-03. 132 vectors produced by pass 4 Test12= 4.56D-14 1.00D-09 XBig12= 2.93D-06 2.21D-04. 111 vectors produced by pass 5 Test12= 4.56D-14 1.00D-09 XBig12= 6.58D-09 1.05D-05. 37 vectors produced by pass 6 Test12= 4.56D-14 1.00D-09 XBig12= 9.52D-12 2.97D-07. 3 vectors produced by pass 7 Test12= 4.56D-14 1.00D-09 XBig12= 1.01D-14 7.18D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 811 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 329.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 371.832 17.045 341.927 -5.123 -21.700 273.387 375.472 15.053 352.832 -5.675 -27.506 287.087 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT127664.500S Tue Jul 27 05:55:04 2021 -2.89843474e+00 -1.89303611e+00 8.66388697e-01 3.71831509e+02 1.70448462e+01 3.41927259e+02 -5.12299165e+00 -2.16997656e+01 2.73387199e+02 -3.8000 -0.0024 -0.0017 -0.0011 5.7208 9.5217 14.1679 34.9828 39.0893 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 13.7854 34.8518 38.9079 50.5092 72.2345 80.4344 116.3352 131.7025 151.7300 164.2361 213.6197 262.8974 275.4140 276.8452 304.1964 316.0050 321.7373 334.0364 354.8091 371.2413 380.5292 402.2179 413.9379 420.4346 420.7781 437.1523 444.6528 489.8091 531.1486 550.7228 594.9874 640.5643 644.9186 653.8119 673.5467 688.1414 711.2651 729.6026 773.1431 802.8286 821.0320 836.8042 855.6679 860.6667 881.2353 892.3979 901.3885 904.8907 924.0659 932.2415 950.5918 959.4578 964.9767 986.4441 989.2674 1011.7558 1022.0711 1025.0749 1025.6814 1042.9059 1055.5950 1090.1096 1093.6261 1113.9697 1128.9776 1132.1531 1159.2591 1190.5438 1203.2240 1203.7253 1216.6114 1221.6943 1227.3237 1233.4393 1236.8270 1275.4717 1287.1580 1304.1106 1312.4049 1321.1042 1329.2847 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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=Water) 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/water/CONF3 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction metconazole_trans CONF35 water 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 1983.8173972100 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 -0.0563876469 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 8.776950 0.000000 8.412791 2.887262 0.000000 7.732741 4.063011 1.363568 0.000000 8.470657 4.142180 2.196107 2.259247 0.000000 8.276505 1.448730 2.498272 3.457024 4.328570 0.000000 9.029113 2.491869 3.913653 4.808669 5.875718 1.582952 0.000000 6.764571 2.344665 3.054185 3.528496 4.510834 1.546639 2.491551 0.000000 8.223752 3.164122 4.900486 5.615082 6.659280 2.469494 1.565835 2.431433 0.000000 6.986382 2.828354 4.485222 5.065879 5.876791 2.392107 2.503733 1.540086 1.541871 0.000000 8.815905 2.407981 1.464007 2.468299 3.622062 1.537180 2.609510 2.620574 3.822957 3.829460 0.000000 6.073378 3.766693 3.457294 3.383379 4.974801 2.624709 3.261519 1.547762 3.154730 2.553032 3.100067 0.000000 10.407342 2.770147 4.688473 5.812714 6.513043 2.583898 1.537186 3.772540 2.562643 3.580201 3.405217 4.757268 0.000000 9.440165 3.808866 4.309827 4.961419 6.470162 2.599501 1.541568 3.377883 2.550756 3.629404 2.897840 3.484894 2.482594 0.000000 4.562983 4.806032 4.448257 4.078459 5.451564 3.925818 4.629456 2.523180 4.178498 3.199366 4.441177 1.510730 6.095209 4.936939 0.000000 8.813352 2.978424 1.342656 2.206746 1.329506 3.224874 4.719849 3.754391 5.640013 5.050871 2.533322 4.459015 5.231264 5.385338 5.247003 0.000000 4.027449 5.171487 4.403573 3.802189 4.829399 4.539341 5.572762 3.205692 5.281610 4.105638 4.839662 2.524814 6.953701 5.987985 1.401570 4.957458 0.000000 4.029153 5.812540 5.794786 5.453733 6.832591 4.928369 5.300040 3.495476 4.493243 3.623041 5.624517 2.538928 6.761283 5.535230 1.397895 6.603934 2.403050 0.000000 2.735373 6.387068 5.701002 5.016981 5.801597 5.865932 6.857703 4.461898 6.392457 5.125200 6.220866 3.814440 8.228314 7.297540 2.435970 6.116261 1.392516 2.788398 0.000000 2.734181 6.923320 6.845508 6.374639 7.567991 6.177223 6.638336 4.678589 5.753817 4.745231 6.857773 3.826459 8.067195 6.930090 2.435841 7.527341 2.788554 1.395803 2.426883 0.000000 7.778938 4.605487 2.099182 1.321051 1.361713 4.357984 5.844257 4.324055 6.576393 5.819702 3.505922 4.350655 6.738024 6.181219 4.741369 2.100616 4.090353 6.127125 5.084681 6.847937 0.000000 1.771602 7.151958 6.785112 6.172279 7.105952 6.553210 7.297079 5.051759 6.572952 5.374645 7.089440 4.301824 8.702762 7.683292 2.791381 7.298425 2.396233 2.396422 1.392004 1.389212 6.388044 0.000000 6.408509 2.399357 2.885783 3.283525 3.820926 2.149648 3.414491 1.093017 3.383884 2.197505 2.971328 2.150241 4.506656 4.381753 2.629545 3.261989 2.813982 3.744223 3.991675 4.702077 3.764283 4.781733 0.000000 8.930813 3.604006 5.758090 6.584441 7.439417 3.264928 2.211340 3.360791 1.092395 2.196602 4.661726 4.218058 2.559442 3.247967 5.137497 6.364486 6.212882 5.325562 7.249655 6.499475 7.489223 7.354704 4.187539 0.000000 8.047068 4.127300 5.427206 5.948893 7.279251 3.178840 2.187980 2.933027 1.093114 2.173416 4.317160 3.115769 3.307882 2.502187 4.062524 6.330759 5.335532 4.135836 6.392600 5.423646 7.008674 6.408813 3.966665 1.755270 0.000000 6.191963 3.870357 5.251295 5.615997 6.522541 3.373449 3.426889 2.199350 2.204474 1.092320 4.702273 2.682046 4.565673 4.320459 2.849083 5.848923 3.849620 2.881104 4.657833 3.888780 6.335676 4.653917 2.709439 2.752278 2.394505 0.000000 7.379080 2.598149 4.774661 5.505080 5.902397 2.755365 3.002158 2.168948 2.180664 1.091654 4.249630 3.467665 3.683287 4.368977 3.979369 5.062734 4.643844 4.430325 5.566329 5.388974 6.081211 5.874724 2.412154 2.400949 3.036843 1.761263 0.000000 8.721924 3.372425 2.052693 2.507340 4.218889 2.191948 2.859777 2.955700 4.013076 4.171475 1.085212 2.887002 3.865540 2.578921 4.277402 3.337042 4.801089 5.392965 6.186067 6.663245 3.762001 6.978310 3.482774 4.951460 4.235219 4.900208 4.812141 0.000000 9.893439 2.635079 2.081725 3.228430 4.017826 2.155885 2.860362 3.533741 4.300517 4.540868 1.091837 4.143572 3.159574 3.097555 5.516765 2.805643 5.916457 6.666857 7.291076 7.920718 4.128164 8.170174 3.877340 4.974217 4.867764 5.506546 4.830765 1.763727 0.000000 6.528387 4.267161 4.210959 4.210627 5.940427 2.980151 3.061698 2.181571 2.807571 2.682477 3.524834 1.091193 4.596302 2.964059 2.135794 5.312177 3.400307 2.628659 4.562114 4.017138 5.299328 4.785072 3.052441 3.864380 2.422493 2.710118 3.744334 3.116232 4.453925 0.000000 6.506957 3.987409 2.849394 2.520757 4.424836 2.789958 3.616010 2.177493 3.921242 3.475541 2.675723 1.089971 5.051217 3.583861 2.125096 3.997852 2.719612 3.301751 4.066476 4.483322 3.616818 4.765584 2.578353 5.004562 3.904432 3.745981 4.309854 2.254777 3.737012 1.757818 0.000000 11.006163 3.837747 5.668385 6.726252 7.568013 3.527881 2.162689 4.570934 2.857580 4.165823 4.307862 5.389960 1.093538 2.644003 6.718345 6.290839 7.707256 7.222479 8.958289 8.543113 7.724069 9.310266 5.408003 2.608543 3.358562 5.023455 4.341605 4.585426 4.043185 5.025441 5.735855 0.000000 11.014741 2.928234 4.414789 5.612908 6.216781 2.828296 2.189392 4.264545 3.522519 4.398875 3.163982 5.201146 1.095665 2.781278 6.611750 4.898254 7.352987 7.426634 8.681416 8.747079 6.506647 9.286950 4.893668 3.643304 4.217505 5.430383 4.489703 3.671119 2.584914 5.133888 5.278239 1.766393 0.000000 10.422665 2.541130 5.006968 6.198786 6.573953 2.880070 2.195254 3.910465 2.765872 3.499709 3.925692 5.141622 1.091975 3.456674 6.335938 5.308873 7.103251 6.982531 8.306029 8.204138 6.969716 8.780403 4.470737 2.490453 3.709643 4.499262 3.276105 4.578032 3.718156 5.111586 5.548350 1.763610 1.775695 0.000000 8.675187 4.218069 4.204486 4.561703 6.339105 2.821772 2.205132 3.180204 2.841895 3.632407 2.971028 2.808829 3.461848 1.091412 4.206429 5.414791 5.298749 4.774923 6.578932 6.163677 5.835033 6.925476 4.188300 3.742182 2.517180 4.126779 4.547431 2.353533 3.465770 2.160174 2.835272 3.686773 3.770132 4.344883 0.000000 10.202093 4.036192 4.149461 4.859524 6.327813 2.941342 2.194901 4.018428 3.516114 4.501713 2.725840 4.148091 2.688201 1.093733 5.647899 5.212083 6.560157 6.391249 7.917648 7.779922 6.075723 8.432736 4.902222 4.141197 3.587475 5.280848 5.143040 2.361459 2.604636 3.776476 3.985732 2.895350 2.537200 3.741296 1.770612 0.000000 9.991418 4.620194 5.398222 6.041572 7.549220 3.532161 2.160999 4.191484 2.744684 4.100820 3.977245 4.262967 2.735677 1.093750 5.616244 6.444609 6.784798 5.993288 8.033428 7.373263 7.266935 8.268475 5.244288 3.173203 2.457457 4.675623 4.827080 3.653360 4.085695 3.545617 4.493365 2.440372 3.185316 3.702018 1.763355 1.764068 0.000000 9.730998 0.965471 3.163644 4.472767 4.430871 1.983550 2.687497 3.209289 3.646833 3.629347 2.564327 4.538560 2.470350 3.904304 5.685023 3.157609 6.062653 6.698588 7.305881 7.848817 5.012225 8.095245 3.334493 3.946070 4.615450 4.706289 3.377614 3.567117 2.369536 4.945210 4.645641 3.551412 2.335015 2.235838 4.498692 3.918757 4.668153 0.000000 9.516804 2.635660 2.128920 3.232941 2.151904 3.305552 4.679389 4.072279 5.641860 5.142431 2.859699 5.054657 4.884061 5.526399 5.919392 1.076485 5.728936 7.216593 6.877367 8.171728 3.155213 8.004389 3.620568 6.209830 6.463623 6.043108 4.967828 3.839193 2.822717 5.834987 4.743645 5.963245 4.487556 4.810489 5.757530 5.323440 6.522689 2.576248 0.000000 4.877166 4.770171 3.597718 2.915263 3.785017 4.246776 5.501986 3.162436 5.490020 4.347857 4.300735 2.719920 6.792595 5.950642 2.154364 4.040266 1.085143 3.388899 2.141848 3.873679 3.034337 3.378066 2.574102 6.439157 5.689898 4.352567 4.785765 4.359667 5.337020 3.746207 2.587018 7.643547 7.044832 6.941680 5.338473 6.365925 6.862485 5.599262 4.883271 0.000000 4.877397 5.946216 6.188675 5.984070 7.486931 4.963880 5.001208 3.672600 4.051035 3.502306 5.761046 2.745941 6.439794 5.111829 2.151357 7.094714 3.389413 1.084522 3.872892 2.143280 6.810059 3.376602 4.187464 4.818325 3.480634 2.705952 4.412188 5.459637 6.736401 2.396838 3.600861 6.748978 7.184687 6.722654 4.371205 6.054649 5.392088 6.773326 7.632866 4.290181 0.000000 2.873162 6.911205 6.026511 5.255373 5.730611 6.525049 7.656346 5.207705 7.288489 5.966360 6.758661 4.680645 8.971972 8.140432 3.417716 6.264545 2.156549 3.871265 1.082876 3.406369 5.053976 2.154768 4.572063 8.135701 7.369754 5.578044 6.295121 6.786950 7.796771 5.515471 4.789166 9.767772 9.352707 9.005819 7.446921 8.683687 8.937466 7.806076 7.049547 2.473302 4.955749 0.000000 2.873139 7.769822 7.857173 7.416567 8.640227 7.013401 7.303595 5.532233 6.272854 5.378128 7.772468 4.696766 8.706415 7.548556 3.416729 8.562827 3.871349 2.159152 3.407059 1.082798 7.924861 2.152690 5.640985 6.919459 5.831408 4.409787 6.012491 7.543669 8.816282 4.703965 5.407552 9.082534 9.458125 8.836009 6.787222 8.458785 7.863472 8.687174 9.174249 4.956468 2.474240 4.299001 0.000000 7.528932 5.623142 3.139308 2.100033 2.154193 5.323025 6.784545 5.104237 7.424719 6.591042 4.491623 4.910614 7.758087 7.039123 5.040693 3.143118 4.178407 6.367166 4.950581 6.916560 1.078960 6.293125 4.504464 8.372512 7.775412 6.981347 6.891773 4.603366 5.148477 5.864833 4.145187 8.724207 7.552685 8.002723 6.579368 6.957725 8.111742 6.074166 4.168884 3.136645 7.145435 4.743690 7.989211 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3910890 0.1554618 0.1221563 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= 1.47D-06 NBF= 624 NBsUse= 621 1.00D-06 EigRej= 9.49D-07 NBFU= 621 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= 640 640 640 640 640 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -1361.06508000777 -1361.06508001 1 1.355968380376e+03 -7.155168277696e+03 2.454366734402e+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. PT1078.600S Tue Jul 27 05:56:17 2021 GINC-CIBELES2-315 PAULAPLA 27-Jul-2021 0 Wavefunction metconazole_trans CONF35 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1361.06508 RMSD=3.621e-09 Dipole=-3.3011957,0.3895429,-1.298266 Quadrupole=6.7996968,-4.1257408,-2.673956,1.9381285,1.1275398,0.1356519 PG=C01 [X(C17H22Cl1N3O1)] 0 5.1244947836 2.7639158418 1.1892805017 0 -2.6395579422 -1.3292673574 1.2032679643 0 -0.93225316 -2.7909439251 -0.6091590351 0 0.2924416331 -2.7765804086 -1.2085198359 0 0.3038744863 -4.1734159215 0.5671250699 0 -2.2638932406 -0.7473018776 -0.0691353806 0 -3.3737774688 0.2674124483 -0.563352241 0 -1.039316708 0.1242207292 0.2954934696 0 -2.9460504376 1.6201240661 0.0992646719 0 -1.7102913335 1.3323264906 0.9753002169 0 -2.0111187385 -1.9044222368 -1.0489829618 0 -0.1418318457 0.5633310082 -0.8865679522 0 -4.7794120935 -0.1581770639 -0.1094728577 0 -3.4057145995 0.4090152396 -2.0980706888 0 1.1730598855 1.1217027996 -0.3950533902 0 -0.9007221169 -3.6247193378 0.4427677215 0 2.1580616002 0.2624388895 0.1107476603 0 1.432563921 2.4952825718 -0.4018048352 0 3.3678663723 0.7530117368 0.5953201775 0 2.6375185917 3.0092933247 0.0800089368 0 0.9928472507 -3.6157006832 -0.4665729439 0 3.5901113482 2.1269936474 0.5739977714 0 -0.4188847733 -0.4455993299 0.9919524232 0 -3.7634850219 2.0546620951 0.6791828479 0 -2.6910774311 2.3428714883 -0.6801732471 0 -1.0392854308 2.1912852058 1.0467489186 0 -2.0117807109 1.0659643164 1.9901225614 0 -1.7330342163 -1.5529436533 -2.03732369 0 -2.9231995706 -2.4974062018 -1.1416502254 0 -0.6508098728 1.3174351475 -1.4890379553 0 0.0645337957 -0.2875649667 -1.5357414873 0 -5.5188565325 0.5384161631 -0.5142021744 0 -5.0322681853 -1.1592089245 -0.4761887247 0 -4.879910044 -0.1514089358 0.9778465334 0 -2.4264031238 0.6440234938 -2.5186664901 0 -3.776120489 -0.5003480978 -2.5798474468 0 -4.0849054456 1.2233015867 -2.3662638012 0 -3.4384337903 -1.8574281125 1.0808845857 0 -1.756733718 -3.8090421035 1.0689377462 0 1.9779740788 -0.8075493193 0.1258922975 0 0.6856911973 3.1797891733 -0.7888693025 0 4.1229584382 0.0790800776 0.9803810121 0 2.8262183133 4.0754761117 0.0700566137 0 2.0264204138 -3.8379244127 -0.6822068792 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=Water) 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/water/CONF3 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 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 CONF35 water 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 1983.8173972100 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 -0.0563876469 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 8.776950 0.000000 8.412791 2.887262 0.000000 7.732741 4.063011 1.363568 0.000000 8.470657 4.142180 2.196107 2.259247 0.000000 8.276505 1.448730 2.498272 3.457024 4.328570 0.000000 9.029113 2.491869 3.913653 4.808669 5.875718 1.582952 0.000000 6.764571 2.344665 3.054185 3.528496 4.510834 1.546639 2.491551 0.000000 8.223752 3.164122 4.900486 5.615082 6.659280 2.469494 1.565835 2.431433 0.000000 6.986382 2.828354 4.485222 5.065879 5.876791 2.392107 2.503733 1.540086 1.541871 0.000000 8.815905 2.407981 1.464007 2.468299 3.622062 1.537180 2.609510 2.620574 3.822957 3.829460 0.000000 6.073378 3.766693 3.457294 3.383379 4.974801 2.624709 3.261519 1.547762 3.154730 2.553032 3.100067 0.000000 10.407342 2.770147 4.688473 5.812714 6.513043 2.583898 1.537186 3.772540 2.562643 3.580201 3.405217 4.757268 0.000000 9.440165 3.808866 4.309827 4.961419 6.470162 2.599501 1.541568 3.377883 2.550756 3.629404 2.897840 3.484894 2.482594 0.000000 4.562983 4.806032 4.448257 4.078459 5.451564 3.925818 4.629456 2.523180 4.178498 3.199366 4.441177 1.510730 6.095209 4.936939 0.000000 8.813352 2.978424 1.342656 2.206746 1.329506 3.224874 4.719849 3.754391 5.640013 5.050871 2.533322 4.459015 5.231264 5.385338 5.247003 0.000000 4.027449 5.171487 4.403573 3.802189 4.829399 4.539341 5.572762 3.205692 5.281610 4.105638 4.839662 2.524814 6.953701 5.987985 1.401570 4.957458 0.000000 4.029153 5.812540 5.794786 5.453733 6.832591 4.928369 5.300040 3.495476 4.493243 3.623041 5.624517 2.538928 6.761283 5.535230 1.397895 6.603934 2.403050 0.000000 2.735373 6.387068 5.701002 5.016981 5.801597 5.865932 6.857703 4.461898 6.392457 5.125200 6.220866 3.814440 8.228314 7.297540 2.435970 6.116261 1.392516 2.788398 0.000000 2.734181 6.923320 6.845508 6.374639 7.567991 6.177223 6.638336 4.678589 5.753817 4.745231 6.857773 3.826459 8.067195 6.930090 2.435841 7.527341 2.788554 1.395803 2.426883 0.000000 7.778938 4.605487 2.099182 1.321051 1.361713 4.357984 5.844257 4.324055 6.576393 5.819702 3.505922 4.350655 6.738024 6.181219 4.741369 2.100616 4.090353 6.127125 5.084681 6.847937 0.000000 1.771602 7.151958 6.785112 6.172279 7.105952 6.553210 7.297079 5.051759 6.572952 5.374645 7.089440 4.301824 8.702762 7.683292 2.791381 7.298425 2.396233 2.396422 1.392004 1.389212 6.388044 0.000000 6.408509 2.399357 2.885783 3.283525 3.820926 2.149648 3.414491 1.093017 3.383884 2.197505 2.971328 2.150241 4.506656 4.381753 2.629545 3.261989 2.813982 3.744223 3.991675 4.702077 3.764283 4.781733 0.000000 8.930813 3.604006 5.758090 6.584441 7.439417 3.264928 2.211340 3.360791 1.092395 2.196602 4.661726 4.218058 2.559442 3.247967 5.137497 6.364486 6.212882 5.325562 7.249655 6.499475 7.489223 7.354704 4.187539 0.000000 8.047068 4.127300 5.427206 5.948893 7.279251 3.178840 2.187980 2.933027 1.093114 2.173416 4.317160 3.115769 3.307882 2.502187 4.062524 6.330759 5.335532 4.135836 6.392600 5.423646 7.008674 6.408813 3.966665 1.755270 0.000000 6.191963 3.870357 5.251295 5.615997 6.522541 3.373449 3.426889 2.199350 2.204474 1.092320 4.702273 2.682046 4.565673 4.320459 2.849083 5.848923 3.849620 2.881104 4.657833 3.888780 6.335676 4.653917 2.709439 2.752278 2.394505 0.000000 7.379080 2.598149 4.774661 5.505080 5.902397 2.755365 3.002158 2.168948 2.180664 1.091654 4.249630 3.467665 3.683287 4.368977 3.979369 5.062734 4.643844 4.430325 5.566329 5.388974 6.081211 5.874724 2.412154 2.400949 3.036843 1.761263 0.000000 8.721924 3.372425 2.052693 2.507340 4.218889 2.191948 2.859777 2.955700 4.013076 4.171475 1.085212 2.887002 3.865540 2.578921 4.277402 3.337042 4.801089 5.392965 6.186067 6.663245 3.762001 6.978310 3.482774 4.951460 4.235219 4.900208 4.812141 0.000000 9.893439 2.635079 2.081725 3.228430 4.017826 2.155885 2.860362 3.533741 4.300517 4.540868 1.091837 4.143572 3.159574 3.097555 5.516765 2.805643 5.916457 6.666857 7.291076 7.920718 4.128164 8.170174 3.877340 4.974217 4.867764 5.506546 4.830765 1.763727 0.000000 6.528387 4.267161 4.210959 4.210627 5.940427 2.980151 3.061698 2.181571 2.807571 2.682477 3.524834 1.091193 4.596302 2.964059 2.135794 5.312177 3.400307 2.628659 4.562114 4.017138 5.299328 4.785072 3.052441 3.864380 2.422493 2.710118 3.744334 3.116232 4.453925 0.000000 6.506957 3.987409 2.849394 2.520757 4.424836 2.789958 3.616010 2.177493 3.921242 3.475541 2.675723 1.089971 5.051217 3.583861 2.125096 3.997852 2.719612 3.301751 4.066476 4.483322 3.616818 4.765584 2.578353 5.004562 3.904432 3.745981 4.309854 2.254777 3.737012 1.757818 0.000000 11.006163 3.837747 5.668385 6.726252 7.568013 3.527881 2.162689 4.570934 2.857580 4.165823 4.307862 5.389960 1.093538 2.644003 6.718345 6.290839 7.707256 7.222479 8.958289 8.543113 7.724069 9.310266 5.408003 2.608543 3.358562 5.023455 4.341605 4.585426 4.043185 5.025441 5.735855 0.000000 11.014741 2.928234 4.414789 5.612908 6.216781 2.828296 2.189392 4.264545 3.522519 4.398875 3.163982 5.201146 1.095665 2.781278 6.611750 4.898254 7.352987 7.426634 8.681416 8.747079 6.506647 9.286950 4.893668 3.643304 4.217505 5.430383 4.489703 3.671119 2.584914 5.133888 5.278239 1.766393 0.000000 10.422665 2.541130 5.006968 6.198786 6.573953 2.880070 2.195254 3.910465 2.765872 3.499709 3.925692 5.141622 1.091975 3.456674 6.335938 5.308873 7.103251 6.982531 8.306029 8.204138 6.969716 8.780403 4.470737 2.490453 3.709643 4.499262 3.276105 4.578032 3.718156 5.111586 5.548350 1.763610 1.775695 0.000000 8.675187 4.218069 4.204486 4.561703 6.339105 2.821772 2.205132 3.180204 2.841895 3.632407 2.971028 2.808829 3.461848 1.091412 4.206429 5.414791 5.298749 4.774923 6.578932 6.163677 5.835033 6.925476 4.188300 3.742182 2.517180 4.126779 4.547431 2.353533 3.465770 2.160174 2.835272 3.686773 3.770132 4.344883 0.000000 10.202093 4.036192 4.149461 4.859524 6.327813 2.941342 2.194901 4.018428 3.516114 4.501713 2.725840 4.148091 2.688201 1.093733 5.647899 5.212083 6.560157 6.391249 7.917648 7.779922 6.075723 8.432736 4.902222 4.141197 3.587475 5.280848 5.143040 2.361459 2.604636 3.776476 3.985732 2.895350 2.537200 3.741296 1.770612 0.000000 9.991418 4.620194 5.398222 6.041572 7.549220 3.532161 2.160999 4.191484 2.744684 4.100820 3.977245 4.262967 2.735677 1.093750 5.616244 6.444609 6.784798 5.993288 8.033428 7.373263 7.266935 8.268475 5.244288 3.173203 2.457457 4.675623 4.827080 3.653360 4.085695 3.545617 4.493365 2.440372 3.185316 3.702018 1.763355 1.764068 0.000000 9.730998 0.965471 3.163644 4.472767 4.430871 1.983550 2.687497 3.209289 3.646833 3.629347 2.564327 4.538560 2.470350 3.904304 5.685023 3.157609 6.062653 6.698588 7.305881 7.848817 5.012225 8.095245 3.334493 3.946070 4.615450 4.706289 3.377614 3.567117 2.369536 4.945210 4.645641 3.551412 2.335015 2.235838 4.498692 3.918757 4.668153 0.000000 9.516804 2.635660 2.128920 3.232941 2.151904 3.305552 4.679389 4.072279 5.641860 5.142431 2.859699 5.054657 4.884061 5.526399 5.919392 1.076485 5.728936 7.216593 6.877367 8.171728 3.155213 8.004389 3.620568 6.209830 6.463623 6.043108 4.967828 3.839193 2.822717 5.834987 4.743645 5.963245 4.487556 4.810489 5.757530 5.323440 6.522689 2.576248 0.000000 4.877166 4.770171 3.597718 2.915263 3.785017 4.246776 5.501986 3.162436 5.490020 4.347857 4.300735 2.719920 6.792595 5.950642 2.154364 4.040266 1.085143 3.388899 2.141848 3.873679 3.034337 3.378066 2.574102 6.439157 5.689898 4.352567 4.785765 4.359667 5.337020 3.746207 2.587018 7.643547 7.044832 6.941680 5.338473 6.365925 6.862485 5.599262 4.883271 0.000000 4.877397 5.946216 6.188675 5.984070 7.486931 4.963880 5.001208 3.672600 4.051035 3.502306 5.761046 2.745941 6.439794 5.111829 2.151357 7.094714 3.389413 1.084522 3.872892 2.143280 6.810059 3.376602 4.187464 4.818325 3.480634 2.705952 4.412188 5.459637 6.736401 2.396838 3.600861 6.748978 7.184687 6.722654 4.371205 6.054649 5.392088 6.773326 7.632866 4.290181 0.000000 2.873162 6.911205 6.026511 5.255373 5.730611 6.525049 7.656346 5.207705 7.288489 5.966360 6.758661 4.680645 8.971972 8.140432 3.417716 6.264545 2.156549 3.871265 1.082876 3.406369 5.053976 2.154768 4.572063 8.135701 7.369754 5.578044 6.295121 6.786950 7.796771 5.515471 4.789166 9.767772 9.352707 9.005819 7.446921 8.683687 8.937466 7.806076 7.049547 2.473302 4.955749 0.000000 2.873139 7.769822 7.857173 7.416567 8.640227 7.013401 7.303595 5.532233 6.272854 5.378128 7.772468 4.696766 8.706415 7.548556 3.416729 8.562827 3.871349 2.159152 3.407059 1.082798 7.924861 2.152690 5.640985 6.919459 5.831408 4.409787 6.012491 7.543669 8.816282 4.703965 5.407552 9.082534 9.458125 8.836009 6.787222 8.458785 7.863472 8.687174 9.174249 4.956468 2.474240 4.299001 0.000000 7.528932 5.623142 3.139308 2.100033 2.154193 5.323025 6.784545 5.104237 7.424719 6.591042 4.491623 4.910614 7.758087 7.039123 5.040693 3.143118 4.178407 6.367166 4.950581 6.916560 1.078960 6.293125 4.504464 8.372512 7.775412 6.981347 6.891773 4.603366 5.148477 5.864833 4.145187 8.724207 7.552685 8.002723 6.579368 6.957725 8.111742 6.074166 4.168884 3.136645 7.145435 4.743690 7.989211 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3910890 0.1554618 0.1221563 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= 1.47D-06 NBF= 624 NBsUse= 621 1.00D-06 EigRej= 9.49D-07 NBFU= 621 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= 640 640 640 640 640 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -1361.06508000777 -1361.06508001 1 1.355968380376e+03 -7.155168277696e+03 2.454366734402e+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 5.0957 243.31 0.0082 0.000 84 86 0.16588 84 87 0.32041 85 86 0.55676 85 87 -0.23580 -1360.87781744 2 Singlet-A 5.6042 221.23 0.1982 0.000 84 86 -0.26301 85 86 0.27942 85 87 0.58269 3 Singlet-A 5.8205 213.01 0.0001 0.000 85 89 0.50897 85 90 -0.42540 85 91 0.17005 4 Singlet-A 5.9042 209.99 0.0009 0.000 85 88 0.69640 5 Singlet-A 6.0758 204.06 0.0023 0.000 85 89 0.36970 85 90 0.53804 85 91 0.24828 6 Singlet-A 6.1402 201.92 0.0025 0.000 83 86 0.69572 7 Singlet-A 6.2526 198.29 0.0052 0.000 83 87 0.68439 83 88 -0.10747 8 Singlet-A 6.3154 196.32 0.0786 0.000 82 86 0.60000 84 86 -0.16350 84 87 -0.25433 85 86 0.14606 85 87 -0.10960 9 Singlet-A 6.3394 195.58 0.0097 0.000 80 88 -0.11442 81 88 0.30904 82 86 0.13914 82 88 0.26015 83 87 0.13772 83 88 0.43853 84 87 0.20644 84 88 -0.10506 85 86 -0.10315 10 Singlet-A 6.3638 194.83 0.3295 0.000 81 88 -0.25784 82 86 0.32084 84 86 0.26671 84 87 0.35036 85 86 -0.20422 85 87 0.16915 PT58602.200S Tue Jul 27 06:57:28 2021 GINC-CIBELES2-315 PAULAPLA 27-Jul-2021 0 Electronic spectrum metconazole_trans CONF35 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1361.06508 RMSD=3.810e-09 PG=C01 [X(C17H22Cl1N3O1)] 0 5.1244947836 2.7639158418 1.1892805017 0 -2.6395579422 -1.3292673574 1.2032679643 0 -0.93225316 -2.7909439251 -0.6091590351 0 0.2924416331 -2.7765804086 -1.2085198359 0 0.3038744863 -4.1734159215 0.5671250699 0 -2.2638932406 -0.7473018776 -0.0691353806 0 -3.3737774688 0.2674124483 -0.563352241 0 -1.039316708 0.1242207292 0.2954934696 0 -2.9460504376 1.6201240661 0.0992646719 0 -1.7102913335 1.3323264906 0.9753002169 0 -2.0111187385 -1.9044222368 -1.0489829618 0 -0.1418318457 0.5633310082 -0.8865679522 0 -4.7794120935 -0.1581770639 -0.1094728577 0 -3.4057145995 0.4090152396 -2.0980706888 0 1.1730598855 1.1217027996 -0.3950533902 0 -0.9007221169 -3.6247193378 0.4427677215 0 2.1580616002 0.2624388895 0.1107476603 0 1.432563921 2.4952825718 -0.4018048352 0 3.3678663723 0.7530117368 0.5953201775 0 2.6375185917 3.0092933247 0.0800089368 0 0.9928472507 -3.6157006832 -0.4665729439 0 3.5901113482 2.1269936474 0.5739977714 0 -0.4188847733 -0.4455993299 0.9919524232 0 -3.7634850219 2.0546620951 0.6791828479 0 -2.6910774311 2.3428714883 -0.6801732471 0 -1.0392854308 2.1912852058 1.0467489186 0 -2.0117807109 1.0659643164 1.9901225614 0 -1.7330342163 -1.5529436533 -2.03732369 0 -2.9231995706 -2.4974062018 -1.1416502254 0 -0.6508098728 1.3174351475 -1.4890379553 0 0.0645337957 -0.2875649667 -1.5357414873 0 -5.5188565325 0.5384161631 -0.5142021744 0 -5.0322681853 -1.1592089245 -0.4761887247 0 -4.879910044 -0.1514089358 0.9778465334 0 -2.4264031238 0.6440234938 -2.5186664901 0 -3.776120489 -0.5003480978 -2.5798474468 0 -4.0849054456 1.2233015867 -2.3662638012 0 -3.4384337903 -1.8574281125 1.0808845857 0 -1.756733718 -3.8090421035 1.0689377462 0 1.9779740788 -0.8075493193 0.1258922975 0 0.6856911973 3.1797891733 -0.7888693025 0 4.1229584382 0.0790800776 0.9803810121 0 2.8262183133 4.0754761117 0.0700566137 0 2.0264204138 -3.8379244127 -0.6822068792 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=Water) 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/water/CONF3 #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point metconazole_trans CONF35 water 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 1983.8173972100 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 -0.0563876469 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 8.776950 0.000000 8.412791 2.887262 0.000000 7.732741 4.063011 1.363568 0.000000 8.470657 4.142180 2.196107 2.259247 0.000000 8.276505 1.448730 2.498272 3.457024 4.328570 0.000000 9.029113 2.491869 3.913653 4.808669 5.875718 1.582952 0.000000 6.764571 2.344665 3.054185 3.528496 4.510834 1.546639 2.491551 0.000000 8.223752 3.164122 4.900486 5.615082 6.659280 2.469494 1.565835 2.431433 0.000000 6.986382 2.828354 4.485222 5.065879 5.876791 2.392107 2.503733 1.540086 1.541871 0.000000 8.815905 2.407981 1.464007 2.468299 3.622062 1.537180 2.609510 2.620574 3.822957 3.829460 0.000000 6.073378 3.766693 3.457294 3.383379 4.974801 2.624709 3.261519 1.547762 3.154730 2.553032 3.100067 0.000000 10.407342 2.770147 4.688473 5.812714 6.513043 2.583898 1.537186 3.772540 2.562643 3.580201 3.405217 4.757268 0.000000 9.440165 3.808866 4.309827 4.961419 6.470162 2.599501 1.541568 3.377883 2.550756 3.629404 2.897840 3.484894 2.482594 0.000000 4.562983 4.806032 4.448257 4.078459 5.451564 3.925818 4.629456 2.523180 4.178498 3.199366 4.441177 1.510730 6.095209 4.936939 0.000000 8.813352 2.978424 1.342656 2.206746 1.329506 3.224874 4.719849 3.754391 5.640013 5.050871 2.533322 4.459015 5.231264 5.385338 5.247003 0.000000 4.027449 5.171487 4.403573 3.802189 4.829399 4.539341 5.572762 3.205692 5.281610 4.105638 4.839662 2.524814 6.953701 5.987985 1.401570 4.957458 0.000000 4.029153 5.812540 5.794786 5.453733 6.832591 4.928369 5.300040 3.495476 4.493243 3.623041 5.624517 2.538928 6.761283 5.535230 1.397895 6.603934 2.403050 0.000000 2.735373 6.387068 5.701002 5.016981 5.801597 5.865932 6.857703 4.461898 6.392457 5.125200 6.220866 3.814440 8.228314 7.297540 2.435970 6.116261 1.392516 2.788398 0.000000 2.734181 6.923320 6.845508 6.374639 7.567991 6.177223 6.638336 4.678589 5.753817 4.745231 6.857773 3.826459 8.067195 6.930090 2.435841 7.527341 2.788554 1.395803 2.426883 0.000000 7.778938 4.605487 2.099182 1.321051 1.361713 4.357984 5.844257 4.324055 6.576393 5.819702 3.505922 4.350655 6.738024 6.181219 4.741369 2.100616 4.090353 6.127125 5.084681 6.847937 0.000000 1.771602 7.151958 6.785112 6.172279 7.105952 6.553210 7.297079 5.051759 6.572952 5.374645 7.089440 4.301824 8.702762 7.683292 2.791381 7.298425 2.396233 2.396422 1.392004 1.389212 6.388044 0.000000 6.408509 2.399357 2.885783 3.283525 3.820926 2.149648 3.414491 1.093017 3.383884 2.197505 2.971328 2.150241 4.506656 4.381753 2.629545 3.261989 2.813982 3.744223 3.991675 4.702077 3.764283 4.781733 0.000000 8.930813 3.604006 5.758090 6.584441 7.439417 3.264928 2.211340 3.360791 1.092395 2.196602 4.661726 4.218058 2.559442 3.247967 5.137497 6.364486 6.212882 5.325562 7.249655 6.499475 7.489223 7.354704 4.187539 0.000000 8.047068 4.127300 5.427206 5.948893 7.279251 3.178840 2.187980 2.933027 1.093114 2.173416 4.317160 3.115769 3.307882 2.502187 4.062524 6.330759 5.335532 4.135836 6.392600 5.423646 7.008674 6.408813 3.966665 1.755270 0.000000 6.191963 3.870357 5.251295 5.615997 6.522541 3.373449 3.426889 2.199350 2.204474 1.092320 4.702273 2.682046 4.565673 4.320459 2.849083 5.848923 3.849620 2.881104 4.657833 3.888780 6.335676 4.653917 2.709439 2.752278 2.394505 0.000000 7.379080 2.598149 4.774661 5.505080 5.902397 2.755365 3.002158 2.168948 2.180664 1.091654 4.249630 3.467665 3.683287 4.368977 3.979369 5.062734 4.643844 4.430325 5.566329 5.388974 6.081211 5.874724 2.412154 2.400949 3.036843 1.761263 0.000000 8.721924 3.372425 2.052693 2.507340 4.218889 2.191948 2.859777 2.955700 4.013076 4.171475 1.085212 2.887002 3.865540 2.578921 4.277402 3.337042 4.801089 5.392965 6.186067 6.663245 3.762001 6.978310 3.482774 4.951460 4.235219 4.900208 4.812141 0.000000 9.893439 2.635079 2.081725 3.228430 4.017826 2.155885 2.860362 3.533741 4.300517 4.540868 1.091837 4.143572 3.159574 3.097555 5.516765 2.805643 5.916457 6.666857 7.291076 7.920718 4.128164 8.170174 3.877340 4.974217 4.867764 5.506546 4.830765 1.763727 0.000000 6.528387 4.267161 4.210959 4.210627 5.940427 2.980151 3.061698 2.181571 2.807571 2.682477 3.524834 1.091193 4.596302 2.964059 2.135794 5.312177 3.400307 2.628659 4.562114 4.017138 5.299328 4.785072 3.052441 3.864380 2.422493 2.710118 3.744334 3.116232 4.453925 0.000000 6.506957 3.987409 2.849394 2.520757 4.424836 2.789958 3.616010 2.177493 3.921242 3.475541 2.675723 1.089971 5.051217 3.583861 2.125096 3.997852 2.719612 3.301751 4.066476 4.483322 3.616818 4.765584 2.578353 5.004562 3.904432 3.745981 4.309854 2.254777 3.737012 1.757818 0.000000 11.006163 3.837747 5.668385 6.726252 7.568013 3.527881 2.162689 4.570934 2.857580 4.165823 4.307862 5.389960 1.093538 2.644003 6.718345 6.290839 7.707256 7.222479 8.958289 8.543113 7.724069 9.310266 5.408003 2.608543 3.358562 5.023455 4.341605 4.585426 4.043185 5.025441 5.735855 0.000000 11.014741 2.928234 4.414789 5.612908 6.216781 2.828296 2.189392 4.264545 3.522519 4.398875 3.163982 5.201146 1.095665 2.781278 6.611750 4.898254 7.352987 7.426634 8.681416 8.747079 6.506647 9.286950 4.893668 3.643304 4.217505 5.430383 4.489703 3.671119 2.584914 5.133888 5.278239 1.766393 0.000000 10.422665 2.541130 5.006968 6.198786 6.573953 2.880070 2.195254 3.910465 2.765872 3.499709 3.925692 5.141622 1.091975 3.456674 6.335938 5.308873 7.103251 6.982531 8.306029 8.204138 6.969716 8.780403 4.470737 2.490453 3.709643 4.499262 3.276105 4.578032 3.718156 5.111586 5.548350 1.763610 1.775695 0.000000 8.675187 4.218069 4.204486 4.561703 6.339105 2.821772 2.205132 3.180204 2.841895 3.632407 2.971028 2.808829 3.461848 1.091412 4.206429 5.414791 5.298749 4.774923 6.578932 6.163677 5.835033 6.925476 4.188300 3.742182 2.517180 4.126779 4.547431 2.353533 3.465770 2.160174 2.835272 3.686773 3.770132 4.344883 0.000000 10.202093 4.036192 4.149461 4.859524 6.327813 2.941342 2.194901 4.018428 3.516114 4.501713 2.725840 4.148091 2.688201 1.093733 5.647899 5.212083 6.560157 6.391249 7.917648 7.779922 6.075723 8.432736 4.902222 4.141197 3.587475 5.280848 5.143040 2.361459 2.604636 3.776476 3.985732 2.895350 2.537200 3.741296 1.770612 0.000000 9.991418 4.620194 5.398222 6.041572 7.549220 3.532161 2.160999 4.191484 2.744684 4.100820 3.977245 4.262967 2.735677 1.093750 5.616244 6.444609 6.784798 5.993288 8.033428 7.373263 7.266935 8.268475 5.244288 3.173203 2.457457 4.675623 4.827080 3.653360 4.085695 3.545617 4.493365 2.440372 3.185316 3.702018 1.763355 1.764068 0.000000 9.730998 0.965471 3.163644 4.472767 4.430871 1.983550 2.687497 3.209289 3.646833 3.629347 2.564327 4.538560 2.470350 3.904304 5.685023 3.157609 6.062653 6.698588 7.305881 7.848817 5.012225 8.095245 3.334493 3.946070 4.615450 4.706289 3.377614 3.567117 2.369536 4.945210 4.645641 3.551412 2.335015 2.235838 4.498692 3.918757 4.668153 0.000000 9.516804 2.635660 2.128920 3.232941 2.151904 3.305552 4.679389 4.072279 5.641860 5.142431 2.859699 5.054657 4.884061 5.526399 5.919392 1.076485 5.728936 7.216593 6.877367 8.171728 3.155213 8.004389 3.620568 6.209830 6.463623 6.043108 4.967828 3.839193 2.822717 5.834987 4.743645 5.963245 4.487556 4.810489 5.757530 5.323440 6.522689 2.576248 0.000000 4.877166 4.770171 3.597718 2.915263 3.785017 4.246776 5.501986 3.162436 5.490020 4.347857 4.300735 2.719920 6.792595 5.950642 2.154364 4.040266 1.085143 3.388899 2.141848 3.873679 3.034337 3.378066 2.574102 6.439157 5.689898 4.352567 4.785765 4.359667 5.337020 3.746207 2.587018 7.643547 7.044832 6.941680 5.338473 6.365925 6.862485 5.599262 4.883271 0.000000 4.877397 5.946216 6.188675 5.984070 7.486931 4.963880 5.001208 3.672600 4.051035 3.502306 5.761046 2.745941 6.439794 5.111829 2.151357 7.094714 3.389413 1.084522 3.872892 2.143280 6.810059 3.376602 4.187464 4.818325 3.480634 2.705952 4.412188 5.459637 6.736401 2.396838 3.600861 6.748978 7.184687 6.722654 4.371205 6.054649 5.392088 6.773326 7.632866 4.290181 0.000000 2.873162 6.911205 6.026511 5.255373 5.730611 6.525049 7.656346 5.207705 7.288489 5.966360 6.758661 4.680645 8.971972 8.140432 3.417716 6.264545 2.156549 3.871265 1.082876 3.406369 5.053976 2.154768 4.572063 8.135701 7.369754 5.578044 6.295121 6.786950 7.796771 5.515471 4.789166 9.767772 9.352707 9.005819 7.446921 8.683687 8.937466 7.806076 7.049547 2.473302 4.955749 0.000000 2.873139 7.769822 7.857173 7.416567 8.640227 7.013401 7.303595 5.532233 6.272854 5.378128 7.772468 4.696766 8.706415 7.548556 3.416729 8.562827 3.871349 2.159152 3.407059 1.082798 7.924861 2.152690 5.640985 6.919459 5.831408 4.409787 6.012491 7.543669 8.816282 4.703965 5.407552 9.082534 9.458125 8.836009 6.787222 8.458785 7.863472 8.687174 9.174249 4.956468 2.474240 4.299001 0.000000 7.528932 5.623142 3.139308 2.100033 2.154193 5.323025 6.784545 5.104237 7.424719 6.591042 4.491623 4.910614 7.758087 7.039123 5.040693 3.143118 4.178407 6.367166 4.950581 6.916560 1.078960 6.293125 4.504464 8.372512 7.775412 6.981347 6.891773 4.603366 5.148477 5.864833 4.145187 8.724207 7.552685 8.002723 6.579368 6.957725 8.111742 6.074166 4.168884 3.136645 7.145435 4.743690 7.989211 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3910890 0.1554618 0.1221563 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= 1.20D-06 NBF= 1064 NBsUse= 1059 1.00D-06 EigRej= 8.92D-07 NBFU= 1059 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 -1361.07103987050 -1361.12679306365 -0.055753193149 -1361.12676319449 0.000029869161 -1361.12706224255 -0.000299048060 -1361.12708847369 -0.000026231140 -1361.12709191765 -0.000003443967 -1361.12709218517 -0.000000267514 -1361.12709220690 -0.000000021732 -1361.12709221050 -0.000000003597 -1361.12709221086 -0.000000000360 -1361.12709221097 -0.000000000118 -1361.12709221087 0.000000000100 -1361.12709221 12 1.355697934984e+03 -7.155238718805e+03 2.454645608699e+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. PT46386.700S Tue Jul 27 07:45:52 2021 GINC-CIBELES2-315 PAULAPLA 27-Jul-2021 0 Single Point metconazole_trans CONF35 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1361.1270922 RMSD=3.386e-09 Dipole=-3.2763126,0.3736238,-1.2645837 Quadrupole=6.4553172,-4.086422,-2.3688952,1.8511964,0.8998537,0.0454333 PG=C01 [X(C17H22Cl1N3O1)] 0 5.1244947836 2.7639158418 1.1892805017 0 -2.6395579422 -1.3292673574 1.2032679643 0 -0.93225316 -2.7909439251 -0.6091590351 0 0.2924416331 -2.7765804086 -1.2085198359 0 0.3038744863 -4.1734159215 0.5671250699 0 -2.2638932406 -0.7473018776 -0.0691353806 0 -3.3737774688 0.2674124483 -0.563352241 0 -1.039316708 0.1242207292 0.2954934696 0 -2.9460504376 1.6201240661 0.0992646719 0 -1.7102913335 1.3323264906 0.9753002169 0 -2.0111187385 -1.9044222368 -1.0489829618 0 -0.1418318457 0.5633310082 -0.8865679522 0 -4.7794120935 -0.1581770639 -0.1094728577 0 -3.4057145995 0.4090152396 -2.0980706888 0 1.1730598855 1.1217027996 -0.3950533902 0 -0.9007221169 -3.6247193378 0.4427677215 0 2.1580616002 0.2624388895 0.1107476603 0 1.432563921 2.4952825718 -0.4018048352 0 3.3678663723 0.7530117368 0.5953201775 0 2.6375185917 3.0092933247 0.0800089368 0 0.9928472507 -3.6157006832 -0.4665729439 0 3.5901113482 2.1269936474 0.5739977714 0 -0.4188847733 -0.4455993299 0.9919524232 0 -3.7634850219 2.0546620951 0.6791828479 0 -2.6910774311 2.3428714883 -0.6801732471 0 -1.0392854308 2.1912852058 1.0467489186 0 -2.0117807109 1.0659643164 1.9901225614 0 -1.7330342163 -1.5529436533 -2.03732369 0 -2.9231995706 -2.4974062018 -1.1416502254 0 -0.6508098728 1.3174351475 -1.4890379553 0 0.0645337957 -0.2875649667 -1.5357414873 0 -5.5188565325 0.5384161631 -0.5142021744 0 -5.0322681853 -1.1592089245 -0.4761887247 0 -4.879910044 -0.1514089358 0.9778465334 0 -2.4264031238 0.6440234938 -2.5186664901 0 -3.776120489 -0.5003480978 -2.5798474468 0 -4.0849054456 1.2233015867 -2.3662638012 0 -3.4384337903 -1.8574281125 1.0808845857 0 -1.756733718 -3.8090421035 1.0689377462 0 1.9779740788 -0.8075493193 0.1258922975 0 0.6856911973 3.1797891733 -0.7888693025 0 4.1229584382 0.0790800776 0.9803810121 0 2.8262183133 4.0754761117 0.0700566137 0 2.0264204138 -3.8379244127 -0.6822068792