Gaussian 16 GINC-CIBELES2-327 PAULAPLA Optimization metconazole_trans CONF6 octanol EM64L-G16RevC.01 26-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 44 44 85 85 624 (5D, 7F) 6-311+G(d,p) 126 126 C1[X(C17H22ClN3O)] C1[X(C17H22ClN3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 297.6543999999998 0 1 AuxInfo=1/0/N:13,14,17,18,19,20,10,9,12,11,21,16,15,8,22,7,6,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,19.2,20.2/rA:44ClONN2N2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s3s6;s8;s7;s7;s12;s3s5;s15;s15;s17;s18;s4s5;s1s19s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s2;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2587765/Gau-9289.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2587765/" chk=/home/paulapla/almacen/ADAMA/censo_results/metconazole_trans/octanol/CONF6/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization metconazole_trans CONF6 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 2 3 3 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 16 17 17 18 18 19 19 20 20 21 22 6 38 4 11 16 21 16 21 7 8 11 9 13 14 10 12 23 10 24 25 26 27 28 29 15 30 31 32 33 34 35 36 37 17 18 39 19 40 20 41 22 42 22 43 44 1.7345 1.4167 0.9687 1.3365 1.4494 1.3328 1.3111 1.3138 1.3445 1.5652 1.5674 1.5349 1.5341 1.5272 1.5325 1.5409 1.533 1.092 1.5197 1.0933 1.0923 1.0935 1.091 1.0903 1.0882 1.507 1.0953 1.0931 1.0926 1.0909 1.0903 1.091 1.092 1.0909 1.3922 1.3939 1.0789 1.3872 1.0836 1.3861 1.083 1.3843 1.0818 1.3861 1.0818 1.0789 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 20 108.8776 121.2291 109.4602 129.308 103.0807 102.7857 110.3016 104.5749 109.0208 104.6976 115.2822 112.3958 101.0022 115.6525 111.6404 110.2834 109.6372 108.3765 105.7623 119.3719 105.1106 110.2486 108.3475 107.5 104.3965 109.6653 112.1413 110.5211 113.0709 107.0626 105.3726 110.3928 111.5521 110.1496 113.1173 106.3178 113.5049 107.4991 106.6259 109.4623 111.9513 107.5245 117.4493 106.0515 110.6154 107.6376 109.3403 104.9215 109.1477 113.4168 112.5803 106.3797 106.7042 108.2206 112.2058 109.8664 113.8769 106.4447 107.2339 106.8065 120.3849 121.734 117.8574 110.2349 123.1711 126.5914 121.635 119.7093 118.6555 121.4287 120.2567 118.3146 119.0629 120.211 120.7258 119.2344 120.1406 120.625 114.4374 121.9555 123.607 119.6208 119.5999 120.7793 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 78.9154 -169.0165 -48.616 -179.7712 -0.3218 -57.1471 64.0568 179.1218 123.5238 -115.2723 -0.2073 0.2288 -179.2159 179.6204 0.1757 0.3205 -179.8103 -0.0296 179.3915 -0.1894 179.9439 76.7389 -42.2826 -166.809 -35.25 -154.2715 81.2021 -159.2717 81.7068 -42.8196 -101.571 133.5723 12.9488 14.4582 -110.3986 128.978 140.306 15.4492 -105.1742 64.9118 -55.1848 -174.312 -59.7478 -179.8444 61.0283 -179.6236 60.2798 -58.8474 43.6801 -74.7487 166.4477 166.5019 48.0731 -70.7306 -74.241 167.3301 48.5265 170.1311 -71.4651 51.8424 56.3527 174.7565 -61.936 -63.6676 54.7362 178.0437 73.4061 -168.3896 -48.6436 -175.5206 -57.3164 62.4297 -55.0974 63.1068 -177.1471 12.4132 -106.4911 135.5322 142.7542 23.8498 -94.1269 -99.8575 141.2381 23.2614 -70.4548 169.2311 55.9958 166.8703 46.5562 -66.6791 48.9588 -71.3553 175.4094 -35.4197 83.6468 -157.5337 82.4237 -158.5098 -39.6903 -157.5788 -38.5123 80.3072 136.108 -45.7039 -104.4132 73.775 9.0368 -172.775 178.6056 -1.5588 0.3485 -179.8159 -178.7437 1.192 -0.5115 179.4242 0.0865 179.8919 -179.7508 0.0546 0.2366 -179.8139 -179.7003 0.2491 179.668 -0.3762 -0.1364 179.8194 -179.826 0.2182 0.2247 -179.7311 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2011.6969232905 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= 1.04D-06 NBF= 624 NBsUse= 623 1.00D-06 EigRej= 8.43D-07 NBFU= 623 Berny optimization. local minimum Step number 12 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00231 0.00363 0.00414 0.00418 0.00541 0.00970 0.01158 0.01171 0.01584 0.01607 0.01782 0.02177 0.02223 0.02235 0.02249 0.02253 0.02269 0.02275 0.02280 0.02285 0.02491 0.02615 0.02668 0.02694 0.03705 0.03879 0.04087 0.04475 0.04512 0.04665 0.04999 0.05146 0.05209 0.05310 0.05367 0.05373 0.05610 0.05694 0.05710 0.05755 0.06358 0.06605 0.07093 0.07241 0.07566 0.07821 0.09453 0.09932 0.10059 0.10203 0.11632 0.13410 0.13447 0.14239 0.15224 0.15493 0.15916 0.16000 0.16000 0.16001 0.16003 0.16020 0.16029 0.16035 0.16139 0.16250 0.16893 0.17930 0.18345 0.19188 0.19853 0.21991 0.22392 0.23195 0.23290 0.23711 0.24108 0.24972 0.26405 0.27124 0.27483 0.28037 0.28637 0.28811 0.29393 0.29613 0.29827 0.30567 0.31795 0.34016 0.34194 0.34417 0.34457 0.34500 0.34532 0.34542 0.34559 0.34616 0.34678 0.34716 0.34850 0.35027 0.35059 0.35523 0.35578 0.35672 0.35777 0.35782 0.36122 0.36149 0.36773 0.38349 0.39146 0.43123 0.43338 0.45510 0.46689 0.47648 0.48065 0.49514 0.50286 0.52932 0.53945 0.57993 0.60320 0.64191 -3.95012702e-08 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 3.34491 2.73195 1.83639 2.57088 2.76691 2.53665 2.50078 2.51001 2.56681 2.97654 2.97601 2.90523 2.91843 2.89931 2.91414 2.93371 2.91824 2.06105 2.89210 2.06773 2.06673 2.06795 2.06475 2.05834 2.05477 2.86268 2.07251 2.06579 2.06922 2.06390 2.06319 2.06417 2.06797 2.06256 2.64298 2.64588 2.03836 2.63472 2.05046 2.63216 2.04908 2.62603 2.04683 2.62879 2.04665 2.03965 1.89271 2.11540 1.90713 2.26065 1.79928 1.79857 1.91651 1.81696 1.88904 1.83492 2.02216 1.97309 1.75756 2.00872 1.94535 1.93303 1.92020 1.89531 1.84028 2.07868 1.82581 1.93151 1.90166 1.87827 1.82802 1.90282 1.95096 1.92665 1.97551 1.87933 1.84428 1.91835 1.94506 1.92081 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0.00013 0.00014 0.00015 0.00011 0.00018 0.00019 0.00015 0.00011 0.00012 0.00011 0.00011 0.00012 0.00010 0.00008 0.00009 0.00008 -0.00020 -0.00020 -0.00016 -0.00022 -0.00022 -0.00018 -0.00017 -0.00017 -0.00013 -0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00002 -0.00001 -0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00002 0.00001 0.00003 0.00002 -0.00002 -0.00001 -0.00001 -0.00000 3.34490 2.73189 1.83638 2.57086 2.76695 2.53664 2.50077 2.50998 2.56680 2.97658 2.97601 2.90525 2.91843 2.89931 2.91415 2.93371 2.91826 2.06104 2.89209 2.06773 2.06673 2.06795 2.06474 2.05833 2.05476 2.86269 2.07250 2.06578 2.06921 2.06389 2.06318 2.06416 2.06796 2.06254 2.64297 2.64588 2.03837 2.63473 2.05046 2.63214 2.04908 2.62602 2.04682 2.62880 2.04665 2.03965 1.89267 2.11544 1.90712 2.26061 1.79928 1.79858 1.91648 1.81698 1.88906 1.83489 2.02215 1.97311 1.75752 2.00868 1.94537 1.93304 1.92021 1.89535 1.84028 2.07864 1.82580 1.93155 1.90166 1.87829 1.82797 1.90282 1.95095 1.92666 1.97551 1.87937 1.84425 1.91836 1.94504 1.92082 1.97062 1.86537 1.98091 1.87392 1.85991 1.90309 1.94798 1.89483 2.04483 1.85031 1.92180 1.88124 1.90832 1.84589 1.90364 1.96547 1.95137 1.87029 1.87616 1.89310 1.94840 1.90943 1.97422 1.87103 1.88096 1.87560 2.10658 2.11671 2.05980 1.92524 2.14400 2.21394 2.12224 2.08730 2.07359 2.11886 2.09468 2.06964 2.07240 2.10582 2.10496 2.07562 2.10484 2.10273 1.99453 2.12833 2.16033 2.08370 2.08213 2.11736 1.41531 -2.91099 -0.80749 3.13968 -0.00631 -1.02386 1.08058 3.10818 2.12310 -2.05564 -0.02804 0.00433 -3.13867 3.14106 -0.00195 0.00640 -3.13728 -0.00038 -3.14049 -0.00394 3.13978 1.32125 -0.75782 -2.92591 -0.62395 -2.70303 1.41208 -2.81572 1.38839 -0.77969 -1.73911 2.36335 0.26545 0.27604 -1.90468 2.28060 2.49802 0.31729 -1.78061 1.13298 -0.95492 -3.04815 -1.02758 -3.11548 1.07447 3.13618 1.04828 -1.04495 0.75092 -1.31113 2.89636 2.88394 0.82189 -1.25380 -1.30366 2.91747 0.84179 2.97708 -1.23219 0.90457 0.99843 3.07234 -1.07409 -1.11195 0.96197 3.09872 1.25955 -2.95558 -0.86549 -3.08934 -1.02129 1.06880 -0.97107 1.09698 -3.09611 0.18812 -1.88380 2.33471 2.45787 0.38596 -1.67872 -1.76338 2.44789 0.38322 -1.22688 2.95676 0.96783 2.92027 0.82073 -1.16820 0.84414 -1.25540 3.03885 -0.59564 1.47464 -2.72588 1.45014 -2.76277 -0.68010 -2.72510 -0.65482 1.42784 2.26437 -0.89247 -1.93566 1.19069 0.06299 -3.09384 3.13703 -0.01551 0.01019 3.14083 -3.13857 0.00805 -0.01183 3.13479 -0.00004 3.13618 -3.13077 0.00545 0.00328 -3.13754 3.13992 -0.00090 3.13325 -0.00897 -0.00297 3.13800 -3.13483 0.00739 0.00599 -3.13498 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000004 0.000611 0.000134 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.930813e-08 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 1.77 1.4457 0.9718 1.3604 1.4642 1.3423 1.3234 1.3282 1.3583 1.5751 1.5748 1.5374 1.5444 1.5342 1.5421 1.5525 1.5443 1.0907 1.5304 1.0942 1.0937 1.0943 1.0926 1.0892 1.0873 1.5149 1.0967 1.0932 1.095 1.0922 1.0918 1.0923 1.0943 1.0915 1.3986 1.4001 1.0787 1.3942 1.0851 1.3929 1.0843 1.3896 1.0831 1.3911 1.083 1.0793 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 108.4443 121.2034 109.2704 129.5257 103.0912 103.0507 109.8079 104.1043 108.2339 105.1331 115.8614 113.0496 100.7006 115.0909 111.4605 110.7547 110.0196 108.5933 105.4405 119.0997 104.6113 110.6676 108.9572 107.6171 104.7378 109.0233 111.7815 110.3887 113.1881 107.6779 105.6695 109.9131 111.4436 110.0546 112.9084 106.8761 113.4989 107.3678 106.5662 109.0398 111.6111 108.5622 117.1616 106.0148 110.1115 107.7866 109.3374 105.7609 109.0712 112.6134 111.8071 107.1584 107.4956 108.4662 111.6367 109.4019 113.1144 107.2022 107.7695 107.4639 120.6969 121.2792 118.0183 110.308 122.8439 126.8481 121.5951 119.5935 118.8085 121.4017 120.0171 118.5806 118.7401 120.6537 120.6055 118.9242 120.5971 120.4787 114.2783 121.9443 123.7772 119.3864 119.2978 121.3158 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 81.0986 -166.7779 -46.2594 179.8784 -0.3684 -58.6642 61.9134 178.0825 121.6378 -117.7846 -1.6154 0.2432 -179.8281 179.9695 -0.1017 0.3841 -179.7557 -0.0073 -179.9326 -0.2459 179.8968 75.7054 -43.4183 -167.6383 -35.7468 -154.8704 80.9096 -161.3259 79.5504 -44.6696 -99.6418 135.4132 15.2113 15.8197 -109.1253 130.6728 143.1306 18.1856 -102.0162 64.9157 -54.7135 -174.6429 -58.8766 -178.5057 61.5649 179.6875 60.0584 -59.871 43.0154 -75.1322 165.9419 165.2318 47.0842 -71.8417 -74.7033 167.1491 48.2233 170.5721 -70.6021 51.8255 57.2004 176.0261 -61.5463 -63.7132 55.1125 177.5402 72.1627 -169.3462 -49.5925 -177.0088 -58.5176 61.2361 -55.643 62.8481 -177.3981 10.7694 -107.9432 133.7619 140.8179 22.1053 -96.1896 -101.0443 140.2432 21.9482 -70.3013 169.4029 55.4465 167.3133 47.0175 -66.9389 48.3613 -71.9345 174.1091 -34.1158 84.5026 -156.1719 83.0995 -158.282 -38.9566 -156.1274 -37.5089 81.8165 129.739 -51.1347 -110.9042 68.222 3.6084 -177.2654 179.7391 -0.8889 0.5851 179.957 -179.8277 0.4604 -0.6788 179.6094 -0.0025 179.6895 -179.3792 0.3128 0.1882 -179.7669 179.9041 -0.051 179.5205 -0.5148 -0.1716 179.7931 -179.6112 0.4241 0.344 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0574184300 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.6543999999998 AuxInfo=1/0/N:13,14,17,18,19,20,10,9,12,11,21,16,15,8,22,7,6,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,19.2,20.2/rA:44ClONN2N2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s3s6;s8;s7;s7;s12;s3s5;s15;s15;s17;s18;s4s5;s1s19s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s2;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.378991 0.000000 7.085923 2.946153 0.000000 7.519532 2.824232 1.336525 0.000000 8.530724 4.815889 2.171165 2.232697 0.000000 7.207405 1.416700 2.496236 3.021455 4.527816 0.000000 8.677968 2.448612 3.100100 3.634102 4.653786 1.565221 0.000000 6.893427 2.362523 3.881243 4.493301 5.986821 1.567440 2.480267 0.000000 9.264589 2.938647 4.523934 4.930940 6.162215 2.391655 1.534130 2.434246 0.000000 8.337481 3.222139 4.872319 5.466100 6.794144 2.478589 2.412995 1.540891 1.519747 0.000000 6.343284 2.404251 1.449374 2.428092 3.586296 1.534922 2.618779 2.578015 3.797570 3.749799 0.000000 6.031200 3.653794 4.369978 5.247698 6.453958 2.676615 3.586968 1.533042 3.700538 2.521843 2.928845 0.000000 9.643762 2.888073 3.225637 3.327250 4.168548 2.617585 1.527159 3.852264 2.511998 3.778882 3.402268 5.040829 0.000000 8.903308 3.788773 3.420106 4.342101 4.699710 2.562773 1.532535 3.171508 2.506483 2.997758 2.969256 3.702271 2.481242 0.000000 4.524502 4.076400 4.459596 5.266651 6.510940 3.378018 4.639108 2.598290 4.978691 3.907309 3.091607 1.506982 5.940004 4.816299 0.000000 7.745218 4.218829 1.332840 2.179380 1.313837 3.618333 3.838992 4.951831 5.359486 5.796173 2.514891 5.260194 3.769731 3.707107 5.363571 0.000000 3.987554 5.092412 4.687063 5.650238 6.492526 4.260451 5.418113 3.763193 5.989511 5.002599 3.512681 2.516236 6.661203 5.279407 1.392164 5.311914 0.000000 3.988935 4.093457 4.991485 5.494562 7.057240 3.870153 5.311748 3.112426 5.523611 4.486560 3.737090 2.534469 6.481007 5.811708 1.393870 6.060671 2.386310 0.000000 2.701592 5.939234 5.380644 6.202732 7.010080 5.318474 6.598816 4.936035 7.232185 6.273814 4.407814 3.802716 7.731867 6.536188 2.426578 5.953907 1.387193 2.771557 0.000000 2.702808 5.096448 5.646239 6.055719 7.536988 5.004779 6.507816 4.452330 6.845030 5.864531 4.586420 3.812694 7.572320 6.974362 2.424679 6.632814 2.767597 1.386111 2.408641 0.000000 8.355438 4.067062 2.073248 1.311067 1.344468 4.172965 4.483240 5.688477 5.875154 6.557377 3.466851 6.377925 3.869528 4.960522 6.393685 2.077401 6.601782 6.699538 7.082578 7.170539 0.000000 1.734549 5.927789 5.812540 6.380461 7.506163 5.620656 7.062230 5.202042 7.590132 6.624569 4.864449 4.296663 8.128744 7.276988 2.789964 6.574437 2.388789 2.391512 1.384321 1.386125 7.344431 0.000000 6.656873 2.247643 4.373035 4.730303 6.506104 2.131145 3.235857 1.092017 2.995735 2.150859 3.138036 2.132967 4.403263 4.176725 2.752752 5.579672 4.087150 2.740142 5.069115 4.048495 6.007929 5.040064 0.000000 9.526405 2.708196 4.848183 4.968137 6.452721 2.726156 2.162844 2.863192 1.093347 2.161018 4.233757 4.316408 2.655777 3.447551 5.447569 5.805653 6.574933 5.739764 7.726462 7.019883 5.946686 7.907167 3.049240 0.000000 10.237945 3.983479 5.293039 5.742137 6.722067 3.383007 2.193136 3.395572 1.092310 2.191759 4.673755 4.481419 2.871542 2.688581 5.859578 5.952179 6.794654 6.504626 8.092083 7.845444 6.551446 8.542506 4.014292 1.757665 0.000000 8.564985 4.126353 5.261133 6.054108 7.101156 3.117035 2.848353 2.178189 2.156489 1.093548 4.114449 2.537212 4.281425 2.849088 4.041558 6.005816 4.938400 4.876179 6.288707 6.237713 7.061669 6.830698 2.985832 3.042344 2.419206 0.000000 8.654737 3.755338 5.806140 6.281068 7.769708 3.330905 3.375991 2.190840 2.191325 1.091015 4.653637 3.069280 4.601696 4.064103 4.349071 6.807534 5.563331 4.694128 6.770303 6.067657 7.427406 6.971561 2.322627 2.430916 2.706148 1.748310 0.000000 5.337027 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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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3855524 0.1644122 0.1312706 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= 642 640 642 642 642 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 1998.6782146633 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 -0.0572756555 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 646 A 624 A 624 985 646 85 85 2003.9832250663 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 -0.0570154812 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 646 A 624 A 624 985 646 85 85 2001.9053176632 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 -0.0575179756 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 646 A 624 A 624 985 646 85 85 1997.5872923565 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 -0.0571846057 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 646 A 624 A 624 985 646 85 85 2001.6698575644 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 -0.0575013649 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 646 A 624 A 624 985 646 85 85 2000.9159680381 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 -0.0573834986 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 646 A 624 A 624 985 646 85 85 2001.5925182597 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 -0.0574411532 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 646 A 624 A 624 985 646 85 85 2001.9618387321 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 -0.0575075262 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 646 A 624 A 624 985 646 85 85 2001.4644095849 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 -0.0574604755 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 646 A 624 A 624 985 646 85 85 2001.2774572789 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 -0.0574503020 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 646 A 624 A 624 985 646 85 85 2001.3218869776 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 -0.0574528683 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 624 RedAO= T EigKep= 1.10D-06 NBF= 624 NBsUse= 623 1.00D-06 EigRej= 9.52D-07 NBFU= 623 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= 642 640 642 642 642 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -1360.46710582043 -1360.71329119631 -0.246185375880 -1361.04327529714 -0.329984100833 -1361.05984754729 -0.016572250146 -1361.07103447087 -0.011186923586 -1361.07154865062 -0.000514179749 -1361.07160100249 -0.000052351874 -1361.07160364780 -0.000002645300 -1361.07160393371 -0.000000285918 -1361.07160397720 -0.000000043487 -1361.07160397925 -0.000000002046 -1361.07160397972 -0.000000000474 -1361.07160397982 -0.000000000100 -1361.07160397970 0.000000000118 -1361.07160397971 -0.000000000010 -1361.07160398 15 1.356559076110e+03 -7.211016592040e+03 2.481751911349e+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. -4.35433316e-01 -1.48042353e+00 1.41378229e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 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 0.014961242 -0.001572823 0.002702711 -0.000075820 -0.004094507 0.013559849 0.000276149 0.010042757 -0.004515003 -0.000939075 -0.000848118 0.018449487 -0.000016874 -0.012894260 -0.008739503 0.002694136 0.005388244 -0.010404610 -0.003247886 -0.002455262 -0.001640465 0.001280723 0.003393187 0.003123755 -0.005465685 0.001596670 0.002254855 -0.002768038 0.004934785 0.000674703 0.004609999 0.006667060 -0.001134215 -0.000193420 0.002546890 -0.002638352 -0.001673290 -0.004830234 0.000219913 0.000507723 0.001151945 -0.006848980 -0.001573728 0.000947576 -0.000567417 0.001805108 0.008445895 -0.014160338 -0.001363137 0.000042947 -0.004449111 -0.003126843 0.000833705 0.003855347 0.002435396 -0.000303512 -0.004829934 0.000902575 0.000009598 0.004900211 -0.001295052 -0.015434319 0.006865101 -0.007366277 0.000571991 -0.000998489 -0.000251474 -0.001326545 -0.000673780 0.000697372 -0.000843192 0.000910712 -0.000800819 -0.000359690 -0.001038345 0.000330739 -0.000071098 -0.000836137 -0.000239305 0.000624244 0.001263879 -0.000972017 -0.000211370 0.001118529 -0.000873214 0.000052396 0.000470597 -0.000116781 0.001353620 0.000770968 -0.000332410 -0.001091845 -0.000217850 -0.001688080 0.000752721 -0.000795189 0.002205319 -0.000259540 -0.000570400 0.001033886 0.000434876 0.001607673 0.000794090 -0.001114881 0.000428644 -0.002056076 -0.000049107 0.000255703 0.000736246 0.000604658 0.001020041 0.000842636 -0.002528754 0.000010961 -0.000434396 0.000773563 0.000392380 -0.000744329 -0.000098652 -0.001058282 -0.000515734 -0.000166977 0.000436662 0.001201836 -0.000150755 -0.000478372 0.000937174 -0.000099827 0.000866063 -0.000122588 -0.000364060 0.000436030 0.018449487 0.004197760 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1361.07489341272 -1361.07489562383 -0.000002211110 -1361.07489563750 -0.000000013667 -1361.07489564949 -0.000000011985 -1361.07489565015 -0.000000000668 -1361.07489565046 -0.000000000304 -1361.07489565059 -0.000000000130 -1361.07489565045 0.000000000133 -1361.07489565 8 1.355961620557e+03 -7.189792676778e+03 2.471496890180e+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) PT127074.100S Tue Jul 27 00:45:50 2021 -4.51658970e-01 -1.51570959e+00 1.47270134e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1361.0748957 5.767E-9 8.946E-6 -4.5898583,-3.5510519,8.1409102,-5.0222363,0.1186335,-4.8052169 C01 [X(C17H22Cl1N3O1)] -1.0607604 1.4536574 -1.1966152 0.000005646 -0.000001752 0.000002454 -0.000006812 0.000016363 -0.000007288 -0.000006872 -0.000022773 -0.000008414 -0.000026297 -0.000010791 -0.000022223 -0.000026179 0.000021304 0.000016936 0.000019192 -0.000010599 0.000025568 -0.000012424 0.000003541 -0.000003967 -0.000011770 0.000003348 0.000001558 -0.000000078 0.000001853 0.000005009 -0.000002162 0.000000869 -0.000003955 0.000018606 0.000021910 -0.000007274 0.000001900 0.000005617 -0.000007474 0.000001600 -0.000006274 0.000003170 0.000003879 0.000008543 -0.000007334 0.000004201 -0.000005175 -0.000007034 0.000012155 -0.000018986 0.000027414 -0.000008163 -0.000000012 0.000006269 0.000008490 -0.000001182 -0.000000123 0.000016324 -0.000003251 0.000004026 -0.000005212 0.000000991 0.000005722 0.000035951 0.000007507 -0.000004433 -0.000012241 -0.000001720 -0.000015130 -0.000002886 -0.000000897 -0.000000576 0.000003642 0.000001507 -0.000000536 0.000001080 0.000001824 -0.000000823 0.000002258 -0.000002355 -0.000002882 0.000002045 0.000000062 -0.000003555 -0.000004170 -0.000000707 0.000002932 -0.000005388 -0.000007066 0.000000209 0.000002638 -0.000004663 -0.000002157 -0.000000432 -0.000000086 0.000001250 0.000001706 0.000002975 0.000000224 -0.000001021 0.000002342 0.000003236 0.000000597 0.000005916 -0.000001020 -0.000001394 -0.000003211 0.000003733 0.000002562 0.000000843 -0.000000699 -0.000002479 -0.000002822 0.000000782 -0.000004079 -0.000000054 -0.000005716 -0.000003366 0.000002240 0.000001466 0.000001485 -0.000002003 0.000000001 -0.000001274 0.000001505 -0.000002393 0.000000348 -0.000003469 0.000001775 0.000002398 -0.000000456 -0.000003067 -0.000004001 -0.000000758 0.000004340 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-CIBELES2-327 PAULAPLA Optimization metconazole_trans CONF6 octanol EM64L-G16RevC.01 126 C1[X(C17H22ClN3O)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.6543999999998 AuxInfo=1/0/N:13,14,17,18,19,20,10,9,12,11,21,16,15,8,22,7,6,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,19.2,20.2/rA:44ClONN2N2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s3s6;s8;s7;s7;s12;s3s5;s15;s15;s17;s18;s4s5;s1s19s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s2;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization metconazole_trans CONF6 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/metconazole_trans/octanol/CONF6/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 1.77 1.4457 0.9718 1.3604 1.4642 1.3423 1.3234 1.3282 1.3583 1.5751 1.5748 1.5374 1.5444 1.5342 1.5421 1.5525 1.5443 1.0907 1.5304 1.0942 1.0937 1.0943 1.0926 1.0892 1.0873 1.5149 1.0967 1.0932 1.095 1.0922 1.0918 1.0923 1.0943 1.0915 1.3986 1.4001 1.0787 1.3942 1.0851 1.3929 1.0843 1.3896 1.0831 1.3911 1.083 1.0793 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 20 108.4443 121.2034 109.2704 129.5257 103.0912 103.0507 109.8079 104.1043 108.2339 105.1331 115.8614 113.0496 100.7006 115.0909 111.4605 110.7547 110.0196 108.5933 105.4405 119.0997 104.6113 110.6676 108.9572 107.6171 104.7378 109.0233 111.7815 110.3887 113.1881 107.6779 105.6695 109.9131 111.4436 110.0546 112.9084 106.8761 113.4989 107.3678 106.5662 109.0398 111.6111 108.5622 117.1616 106.0148 110.1115 107.7866 109.3374 105.7609 109.0712 112.6134 111.8071 107.1584 107.4956 108.4662 111.6367 109.4019 113.1144 107.2022 107.7695 107.4639 120.6969 121.2792 118.0183 110.308 122.8439 126.8481 121.5951 119.5935 118.8085 121.4017 120.0171 118.5806 118.7401 120.6537 120.6055 118.9242 120.5971 120.4787 114.2783 121.9443 123.7772 119.3864 119.2978 121.3158 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 81.0986 -166.7779 -46.2594 179.8784 -0.3684 -58.6642 61.9134 178.0825 121.6378 -117.7846 -1.6154 0.2432 -179.8281 179.9695 -0.1017 0.3841 -179.7557 -0.0073 -179.9326 -0.2459 179.8968 75.7054 -43.4183 -167.6383 -35.7468 -154.8704 80.9096 -161.3259 79.5504 -44.6696 -99.6418 135.4132 15.2113 15.8197 -109.1253 130.6728 143.1306 18.1856 -102.0162 64.9157 -54.7135 -174.6429 -58.8766 -178.5057 61.5649 179.6875 60.0584 -59.871 43.0154 -75.1322 165.9419 165.2318 47.0842 -71.8417 -74.7033 167.1491 48.2233 170.5721 -70.6021 51.8255 57.2004 176.0261 -61.5463 -63.7132 55.1125 177.5402 72.1627 -169.3462 -49.5925 -177.0088 -58.5176 61.2361 -55.643 62.8481 -177.3981 10.7694 -107.9432 133.7619 140.8179 22.1053 -96.1896 -101.0443 140.2432 21.9482 -70.3013 169.4029 55.4465 167.3133 47.0175 -66.9389 48.3613 -71.9345 174.1091 -34.1158 84.5026 -156.1719 83.0995 -158.282 -38.9566 -156.1274 -37.5089 81.8165 129.739 -51.1347 -110.9042 68.222 3.6084 -177.2654 179.7391 -0.8889 0.5851 179.957 -179.8277 0.4604 -0.6788 179.6094 -0.0025 179.6895 -179.3792 0.3128 0.1882 -179.7669 179.9041 -0.051 179.5205 -0.5148 -0.1716 179.7931 -179.6112 0.4241 0.344 -179.6207 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00177 0.00305 0.00347 0.00477 0.00528 0.00628 0.00842 0.01018 0.01110 0.01526 0.01712 0.01745 0.01819 0.02050 0.02070 0.02214 0.02357 0.02520 0.02609 0.02623 0.02853 0.02881 0.03654 0.03812 0.03925 0.04015 0.04050 0.04076 0.04348 0.04416 0.04492 0.04567 0.04607 0.04666 0.04739 0.04983 0.05214 0.05484 0.05703 0.05832 0.06273 0.06376 0.07152 0.07322 0.07721 0.08062 0.08438 0.08555 0.09103 0.09506 0.10956 0.11217 0.11256 0.11503 0.11715 0.11773 0.11875 0.12286 0.12569 0.12822 0.13114 0.14208 0.14718 0.15079 0.15092 0.15270 0.16000 0.17776 0.17925 0.18848 0.19175 0.19280 0.19451 0.20032 0.20839 0.22089 0.22567 0.23217 0.23884 0.24095 0.24757 0.25409 0.25824 0.26059 0.26850 0.27712 0.27845 0.29098 0.29832 0.30499 0.31283 0.32378 0.32566 0.32816 0.32924 0.33098 0.33360 0.33446 0.33574 0.33631 0.33746 0.33930 0.34152 0.34256 0.34505 0.34914 0.35315 0.35419 0.35770 0.35924 0.36057 0.36911 0.37126 0.37255 0.38226 0.40843 0.40877 0.41944 0.44474 0.46130 0.46275 0.46782 0.49379 0.50221 0.51840 0.56744 Angle between quadratic step and forces= 74.33 degrees. 1 2 0.00022804 0.00000003 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 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 3.34491 2.73195 1.83639 2.57088 2.76691 2.53665 2.50078 2.51001 2.56681 2.97654 2.97601 2.90523 2.91843 2.89931 2.91414 2.93371 2.91824 2.06105 2.89210 2.06773 2.06673 2.06795 2.06475 2.05834 2.05477 2.86268 2.07251 2.06579 2.06922 2.06390 2.06319 2.06417 2.06797 2.06256 2.64298 2.64588 2.03836 2.63472 2.05046 2.63216 2.04908 2.62603 2.04683 2.62879 2.04665 2.03965 1.89271 2.11540 1.90713 2.26065 1.79928 1.79857 1.91651 1.81696 1.88904 1.83492 2.02216 1.97309 1.75756 2.00872 1.94535 1.93303 1.92020 1.89531 1.84028 2.07868 1.82581 1.93151 1.90166 1.87827 1.82802 1.90282 1.95096 1.92665 1.97551 1.87933 1.84428 1.91835 1.94506 1.92081 1.97062 1.86534 1.98093 1.87392 1.85993 1.90310 1.94798 1.89477 2.04486 1.85031 1.92181 1.88123 1.90830 1.84588 1.90365 1.96547 1.95140 1.87027 1.87615 1.89309 1.94843 1.90942 1.97422 1.87103 1.88093 1.87560 2.10656 2.11672 2.05981 1.92524 2.14403 2.21392 2.12223 2.08730 2.07360 2.11886 2.09469 2.06962 2.07241 2.10580 2.10496 2.07562 2.10482 2.10275 1.99453 2.12833 2.16032 2.08369 2.08214 2.11736 1.41544 -2.91082 -0.80738 3.13947 -0.00643 -1.02388 1.08059 3.10813 2.12298 -2.05573 -0.02819 0.00424 -3.13859 3.14106 -0.00178 0.00670 -3.13733 -0.00013 -3.14042 -0.00429 3.13979 1.32131 -0.75779 -2.92584 -0.62390 -2.70300 1.41214 -2.81567 1.38842 -0.77963 -1.73908 2.36341 0.26549 0.27611 -1.90460 2.28067 2.49810 0.31740 -1.78052 1.13299 -0.95493 -3.04809 -1.02759 -3.11551 1.07451 3.13614 1.04822 -1.04495 0.75076 -1.31130 2.89623 2.88384 0.82177 -1.25387 -1.30382 2.91730 0.84165 2.97705 -1.23224 0.90453 0.99833 3.07224 -1.07418 -1.11201 0.96190 3.09866 1.25948 -2.95565 -0.86555 -3.08939 -1.02133 1.06877 -0.97115 1.09691 -3.09618 0.18796 -1.88396 2.33458 2.45774 0.38581 -1.67883 -1.76356 2.44771 0.38307 -1.22699 2.95664 0.96772 2.92017 0.82061 -1.16830 0.84406 -1.25549 3.03878 -0.59543 1.47485 -2.72571 1.45036 -2.76254 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0.00003 0.00001 0.00004 0.00001 -0.00003 -0.00001 -0.00002 0.00000 3.34495 2.73187 1.83639 2.57085 2.76698 2.53661 2.50076 2.50996 2.56678 2.97661 2.97602 2.90524 2.91842 2.89931 2.91415 2.93369 2.91826 2.06105 2.89207 2.06773 2.06673 2.06795 2.06474 2.05832 2.05475 2.86269 2.07250 2.06578 2.06921 2.06389 2.06318 2.06417 2.06796 2.06254 2.64296 2.64589 2.03837 2.63475 2.05046 2.63214 2.04908 2.62600 2.04682 2.62880 2.04665 2.03965 1.89267 2.11545 1.90712 2.26060 1.79929 1.79858 1.91651 1.81699 1.88908 1.83487 2.02212 1.97312 1.75754 2.00869 1.94533 1.93304 1.92024 1.89534 1.84031 2.07865 1.82579 1.93154 1.90163 1.87831 1.82797 1.90280 1.95098 1.92664 1.97553 1.87937 1.84423 1.91835 1.94505 1.92081 1.97065 1.86536 1.98090 1.87392 1.85988 1.90311 1.94797 1.89486 2.04485 1.85030 1.92179 1.88123 1.90832 1.84588 1.90364 1.96548 1.95136 1.87028 1.87617 1.89311 1.94837 1.90944 1.97423 1.87103 1.88097 1.87560 2.10658 2.11670 2.05981 1.92525 2.14400 2.21394 2.12224 2.08730 2.07359 2.11886 2.09467 2.06965 2.07238 2.10582 2.10498 2.07561 2.10485 2.10273 1.99452 2.12833 2.16033 2.08369 2.08211 2.11739 1.41519 -2.91112 -0.80760 3.13981 -0.00633 -1.02390 1.08056 3.10817 2.12326 -2.05546 -0.02785 0.00428 -3.13870 3.14083 -0.00215 0.00650 -3.13729 -0.00028 -3.14041 -0.00407 3.13977 1.32133 -0.75776 -2.92581 -0.62389 -2.70297 1.41217 -2.81563 1.38847 -0.77957 -1.73925 2.36320 0.26528 0.27592 -1.90481 2.28045 2.49784 0.31711 -1.78081 1.13300 -0.95490 -3.04817 -1.02758 -3.11549 1.07443 3.13623 1.04832 -1.04495 0.75094 -1.31108 2.89642 2.88398 0.82196 -1.25373 -1.30361 2.91755 0.84186 2.97722 -1.23204 0.90472 0.99855 3.07247 -1.07396 -1.11186 0.96206 3.09882 1.25977 -2.95538 -0.86527 -3.08911 -1.02108 1.06904 -0.97083 1.09721 -3.09586 0.18824 -1.88365 2.33487 2.45801 0.38612 -1.67855 -1.76325 2.44805 0.38338 -1.22686 2.95677 0.96786 2.92026 0.82071 -1.16820 0.84417 -1.25539 3.03889 -0.59572 1.47453 -2.72599 1.45002 -2.76291 -0.68024 -2.72523 -0.65498 1.42769 2.26437 -0.89250 -1.93565 1.19066 0.06299 -3.09388 3.13701 -0.01554 0.01021 3.14085 -3.13855 0.00805 -0.01184 3.13476 -0.00005 3.13616 -3.13077 0.00544 0.00328 -3.13753 3.13994 -0.00088 3.13326 -0.00897 -0.00296 3.13800 -3.13484 0.00739 0.00598 -3.13497 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000004 0.000997 0.000228 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.032586e-08 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 1.77 1.4457 0.9718 1.3604 1.4642 1.3423 1.3234 1.3282 1.3583 1.5751 1.5748 1.5374 1.5444 1.5342 1.5421 1.5525 1.5443 1.0907 1.5304 1.0942 1.0937 1.0943 1.0926 1.0892 1.0873 1.5149 1.0967 1.0932 1.095 1.0922 1.0918 1.0923 1.0943 1.0915 1.3986 1.4001 1.0787 1.3942 1.0851 1.3929 1.0843 1.3896 1.0831 1.3911 1.083 1.0793 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 108.4443 121.2034 109.2704 129.5257 103.0912 103.0507 109.8079 104.1043 108.2339 105.1331 115.8614 113.0496 100.7006 115.0909 111.4605 110.7547 110.0196 108.5933 105.4405 119.0997 104.6113 110.6676 108.9572 107.6171 104.7378 109.0233 111.7815 110.3887 113.1881 107.6779 105.6695 109.9131 111.4436 110.0546 112.9084 106.8761 113.4989 107.3678 106.5662 109.0398 111.6111 108.5622 117.1616 106.0148 110.1115 107.7866 109.3374 105.7609 109.0712 112.6134 111.8071 107.1584 107.4956 108.4662 111.6367 109.4019 113.1144 107.2022 107.7695 107.4639 120.6969 121.2792 118.0183 110.308 122.8439 126.8481 121.5951 119.5935 118.8085 121.4017 120.0171 118.5806 118.7401 120.6537 120.6055 118.9242 120.5971 120.4787 114.2783 121.9443 123.7772 119.3864 119.2978 121.3158 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 81.0986 -166.7779 -46.2594 179.8784 -0.3684 -58.6642 61.9134 178.0825 121.6378 -117.7846 -1.6154 0.2432 -179.8281 179.9695 -0.1017 0.3841 -179.7557 -0.0073 -179.9326 -0.2459 179.8968 75.7054 -43.4183 -167.6383 -35.7468 -154.8704 80.9096 -161.3259 79.5504 -44.6696 -99.6418 135.4132 15.2113 15.8197 -109.1253 130.6728 143.1306 18.1856 -102.0162 64.9157 -54.7135 -174.6429 -58.8766 -178.5057 61.5649 179.6875 60.0584 -59.871 43.0154 -75.1322 165.9419 165.2318 47.0842 -71.8417 -74.7033 167.1491 48.2233 170.5721 -70.6021 51.8255 57.2004 176.0261 -61.5463 -63.7132 55.1125 177.5402 72.1627 -169.3462 -49.5925 -177.0088 -58.5176 61.2361 -55.643 62.8481 -177.3981 10.7694 -107.9432 133.7619 140.8179 22.1053 -96.1896 -101.0443 140.2432 21.9482 -70.3013 169.4029 55.4465 167.3133 47.0175 -66.9389 48.3613 -71.9345 174.1091 -34.1158 84.5026 -156.1719 83.0995 -158.282 -38.9566 -156.1274 -37.5089 81.8165 129.739 -51.1347 -110.9042 68.222 3.6084 -177.2654 179.7391 -0.8889 0.5851 179.957 -179.8277 0.4604 -0.6788 179.6094 -0.0025 179.6895 -179.3792 0.3128 0.1882 -179.7669 179.9041 -0.051 179.5205 -0.5148 -0.1716 179.7931 -179.6112 0.4241 0.344 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2001.3218869776 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 -0.0574528683 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 7.413505 0.000000 7.049355 2.957743 0.000000 7.495815 2.840327 1.360450 0.000000 8.502682 4.835269 2.191731 2.252645 0.000000 7.214722 1.445686 2.510476 3.061863 4.555452 0.000000 8.689261 2.472709 3.119424 3.679427 4.674099 1.575117 0.000000 6.926693 2.383219 3.910241 4.536692 6.031647 1.574836 2.501251 0.000000 9.307382 2.943535 4.546134 4.964449 6.184449 2.401959 1.544369 2.456779 0.000000 8.393966 3.222689 4.912997 5.511297 6.845784 2.488382 2.435132 1.552454 1.530435 0.000000 6.312671 2.417524 1.464188 2.461431 3.622438 1.537381 2.637627 2.596059 3.822008 3.786307 0.000000 6.080170 3.695125 4.415117 5.311889 6.518070 2.688932 3.601187 1.544269 3.723462 2.546996 2.960895 0.000000 9.629047 2.899961 3.204621 3.333216 4.134891 2.623830 1.534250 3.875496 2.533438 3.806977 3.396453 5.057699 0.000000 8.898739 3.825713 3.468525 4.418548 4.755015 2.576118 1.542095 3.191573 2.528586 3.036132 3.007517 3.702894 2.498148 0.000000 4.565320 4.123219 4.483602 5.315692 6.557959 3.386737 4.650409 2.610638 5.006048 3.936446 3.097569 1.514867 5.948118 4.808409 0.000000 7.709098 4.233429 1.342337 2.204103 1.328238 3.631100 3.846542 4.986336 5.377202 5.843966 2.539176 5.310891 3.727237 3.745821 5.392935 0.000000 4.027470 5.066143 4.598872 5.590309 6.423569 4.194740 5.355607 3.748877 5.972919 5.023620 3.420357 2.532607 6.574493 5.200926 1.398606 5.226731 0.000000 4.027803 4.214160 5.087162 5.620590 7.179520 3.946599 5.386201 3.152767 5.593050 4.523475 3.804724 2.541205 6.566512 5.857732 1.400140 6.158967 2.399224 0.000000 2.734617 5.912171 5.273918 6.119103 6.914929 5.257747 6.540583 4.927488 7.220967 6.299065 4.308911 3.824243 7.641479 6.462944 2.437873 5.846635 1.394234 2.787232 0.000000 2.734606 5.189684 5.706003 6.144008 7.626548 5.056898 6.563186 4.483157 6.904254 5.901396 4.619920 3.827549 7.631745 7.005243 2.435729 6.698535 2.783293 1.392879 2.423991 0.000000 8.335556 4.088815 2.101823 1.323355 1.358300 4.214717 4.523294 5.738657 5.906301 6.608344 3.508380 6.449648 3.862687 5.035901 6.451571 2.103328 6.545668 6.837069 7.000222 7.273322 0.000000 1.770049 5.945816 5.773859 6.363464 7.488816 5.604688 7.050739 5.204944 7.605624 6.649518 4.818240 4.310143 8.100000 7.248154 2.795301 6.541076 2.395454 2.397818 1.389637 1.391095 7.336942 0.000000 6.678003 2.252522 4.369729 4.738075 6.520800 2.129838 3.260418 1.090658 3.033262 2.167893 3.122258 2.143316 4.429760 4.197643 2.760288 5.585028 4.070480 2.776171 5.054157 4.070356 6.025399 5.033336 0.000000 9.574671 2.693617 4.841879 4.966012 6.439118 2.730437 2.164244 2.889832 1.094194 2.169402 4.238649 4.349496 2.661560 3.462908 5.486309 5.793115 6.562714 5.829445 7.718179 7.095986 5.939384 7.930982 3.098621 0.000000 10.277111 3.991057 5.318139 5.780515 6.745391 3.392037 2.198788 3.414586 1.093667 2.203735 4.700092 4.495471 2.898452 2.703908 5.878830 5.970579 6.773871 6.562539 8.077148 7.896561 6.586033 8.553052 4.052592 1.766395 0.000000 8.622618 4.139536 5.329697 6.127437 7.186877 3.133957 2.876923 2.182861 2.165262 1.094312 4.172956 2.548248 4.320300 2.899734 4.059735 6.086351 4.969385 4.886068 6.324123 6.256126 7.144193 6.853295 2.991725 3.049179 2.426154 0.000000 8.727584 3.728977 5.829627 6.298754 7.802730 3.331158 3.392611 2.200948 2.199517 1.092619 4.677542 3.110233 4.620913 4.105298 4.393333 6.842475 5.617347 4.726107 6.826456 6.104170 7.452056 7.013101 2.338993 2.433270 2.725867 1.756573 0.000000 5.325674 2.609880 2.069392 2.741616 4.148524 2.154649 3.555569 2.822634 4.535125 4.260833 1.089224 2.981713 4.315034 4.033377 2.611699 3.185117 2.940382 3.036573 3.586655 3.663287 3.871973 3.886394 3.030294 4.824976 5.503683 4.718633 4.997023 0.000000 6.325515 3.374075 2.057671 3.318126 3.908092 2.185679 2.925150 2.859443 4.103040 3.912110 1.087335 2.747257 3.865346 2.719357 2.955044 2.628680 2.966810 3.994334 3.993991 4.811625 4.145248 4.792503 3.615113 4.748415 4.835647 4.007060 4.884748 1.767129 0.000000 6.500284 4.444236 5.488008 6.340233 7.591417 3.561294 4.300113 2.126516 4.054582 2.620721 4.037518 1.096726 5.802380 4.385043 2.124300 6.383780 3.163315 2.869736 4.376883 4.165553 7.501963 4.760160 2.500246 4.659162 4.707731 2.454940 2.856734 4.027684 3.816375 0.000000 6.520404 4.199927 4.311127 5.405009 6.245152 2.925708 3.494313 2.177318 3.825129 2.843752 2.967585 1.093168 4.956805 3.139154 2.141622 4.964592 2.597425 3.426596 3.990274 4.576992 6.398917 4.781191 3.052993 4.652714 4.423592 2.497861 3.618952 3.253710 2.385611 1.746174 0.000000 10.639808 3.879424 4.195777 4.357316 4.861680 3.545683 2.156561 4.590554 2.736342 4.175588 4.379805 5.748056 1.094984 2.747666 6.788796 4.521266 7.415967 7.473469 8.552563 8.600313 4.719987 9.072290 5.201862 2.904568 2.670445 4.553699 4.933177 5.343182 4.701944 6.385169 5.553426 0.000000 9.499181 3.334707 2.634709 2.777580 3.123146 2.995267 2.198949 4.435012 3.502059 4.619955 3.256608 5.432627 1.092170 2.729374 6.141802 2.862280 6.561850 6.816757 7.532349 7.754873 3.014014 8.062517 5.026180 3.709688 3.869557 5.043621 5.517738 4.203132 3.675184 6.301163 5.224795 1.759956 0.000000 9.709656 2.544148 3.523886 3.249889 4.474225 2.841732 2.188712 4.074162 2.811379 4.079443 3.747953 5.429373 1.091792 3.469373 6.219489 4.251125 6.974420 6.615469 7.956780 7.637937 3.866754 8.237382 4.367529 2.494817 3.317878 4.806355 4.709553 4.479032 4.447824 6.142825 5.532668 1.763465 1.772070 0.000000 8.740753 4.149702 2.932568 4.001022 3.897661 2.936674 2.193942 3.837193 3.492503 3.999747 2.828558 4.185951 2.720959 1.092312 5.029416 2.873193 5.168749 6.119813 6.317046 7.121550 4.407032 7.188858 4.807993 4.314190 3.725252 3.889947 5.085516 3.894020 2.421539 5.014206 3.534055 3.074722 2.495331 3.732742 0.000000 9.972635 4.628935 4.398368 5.243709 5.396982 3.513984 2.167204 4.028190 2.744542 3.487390 4.078862 4.585771 2.746853 1.094321 5.802353 4.526786 6.209457 6.853446 7.499284 8.043678 5.727990 8.308661 5.011362 3.676155 2.468715 3.223268 4.459531 5.114143 3.795979 5.116302 3.988677 2.541605 3.069987 3.762296 1.760033 0.000000 8.420174 4.175227 3.938547 5.024959 5.438448 2.781227 2.211521 2.883599 2.820944 2.754406 3.126618 2.990495 3.476956 1.091459 4.180918 4.277149 4.537996 5.349580 5.872992 6.524551 5.755571 6.727328 3.969245 3.858381 3.031526 2.314323 3.809414 4.007437 2.586778 3.570807 2.254596 3.765822 3.746468 4.351758 1.764122 1.762304 0.000000 7.601221 0.971773 2.498409 2.018902 4.117585 1.980735 2.802326 3.238885 3.579318 4.079186 2.472283 4.431455 2.772807 4.089972 4.711321 3.732082 5.473973 4.809630 6.207033 5.620438 3.224620 6.253522 3.182131 3.309001 4.542068 4.935678 4.654723 2.693011 3.515582 5.277180 4.821154 3.820912 2.946103 2.314457 4.194356 4.879798 4.603636 0.000000 7.774442 4.890931 2.129773 3.231883 2.155480 4.009784 4.100666 5.169976 5.608349 5.953667 2.867889 5.241416 4.209505 3.583016 5.366347 1.078656 5.009156 6.323033 5.685248 6.879702 3.160222 6.578898 5.909888 6.198550 6.099380 6.001277 7.004616 3.564992 2.518524 6.280703 4.694808 4.872019 3.404567 4.920192 2.578802 4.320797 3.958594 4.547262 0.000000 4.874426 5.423759 4.569997 5.735554 6.230488 4.328008 5.228499 3.995979 5.941843 5.079924 3.484998 2.731551 6.451764 4.766880 2.152286 4.963854 1.085059 3.386714 2.139919 3.868293 6.563640 3.374775 4.565289 6.673865 6.617285 4.834856 5.801664 3.313578 2.722631 3.380002 2.337198 7.202564 6.374063 7.008727 4.646667 5.713423 4.036103 5.792846 4.537085 0.000000 4.870220 3.918853 5.425550 5.796988 7.571919 3.898452 5.294392 2.943918 5.248697 4.163840 4.145379 2.752222 6.447431 5.985054 2.157578 6.612823 3.388541 1.084325 3.871436 2.135636 7.083483 3.374478 2.244922 5.328549 6.233995 4.687973 4.151571 3.473058 4.502665 2.877694 3.800081 7.318226 6.845737 6.366250 6.395658 6.914634 5.543559 4.629259 6.878744 4.292843 0.000000 2.875115 6.769860 5.723833 6.626632 7.110816 6.044087 7.233937 5.835256 8.028060 7.165601 4.934839 4.689983 8.278154 6.990682 3.418421 6.076457 2.157997 3.870366 1.083134 3.405110 7.353598 2.153346 6.055722 8.585670 8.835169 7.103577 7.760759 4.298143 4.488699 5.253490 4.663254 9.168926 8.057703 8.666311 6.712690 8.002866 6.401326 6.978864 5.791763 2.469418 4.954556 0.000000 2.872191 5.625366 6.419469 6.670387 8.304019 5.735007 7.273025 5.163410 7.520605 6.540179 5.413355 4.696327 8.265375 7.865097 3.416717 7.477366 3.866333 2.156105 3.403936 1.083043 7.812375 2.153251 4.558273 7.577318 8.543545 6.998031 6.610487 4.413724 5.739270 4.940584 5.538495 9.250930 8.426792 8.145094 8.016856 8.893513 7.438547 6.036739 7.758275 4.951322 2.462961 4.297748 0.000000 9.005198 4.697001 3.142176 2.104209 2.154090 5.062589 5.331613 6.588174 6.622623 7.418866 4.493056 7.397797 4.470989 5.964861 7.373358 3.146549 7.514185 7.634769 7.892721 8.005947 1.079336 8.117792 6.771169 6.514862 7.284575 8.029171 8.198526 4.768573 5.197973 8.430608 7.412437 5.251019 3.667552 4.279552 5.378798 6.582871 6.741856 3.753195 4.174831 7.591698 7.812267 8.248974 8.443253 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3855524 0.1644122 0.1312706 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= 1.10D-06 NBF= 624 NBsUse= 623 1.00D-06 EigRej= 9.52D-07 NBFU= 623 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= 642 640 642 642 642 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -1361.07489565036 -1361.07489565052 -0.000000000164 -1361.07489565 2 1.355961621139e+03 -7.189792674954e+03 2.471496887774e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830302963 LenY= 2829885001 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 13603 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= 830000000 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= 4.57D-14 1.00D-09 XBig12= 2.04D+02 5.53D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 4.57D-14 1.00D-09 XBig12= 3.33D+01 1.15D+00. 132 vectors produced by pass 2 Test12= 4.57D-14 1.00D-09 XBig12= 2.87D-01 5.18D-02. 132 vectors produced by pass 3 Test12= 4.57D-14 1.00D-09 XBig12= 1.01D-03 3.08D-03. 132 vectors produced by pass 4 Test12= 4.57D-14 1.00D-09 XBig12= 2.95D-06 1.65D-04. 115 vectors produced by pass 5 Test12= 4.57D-14 1.00D-09 XBig12= 5.95D-09 7.40D-06. 36 vectors produced by pass 6 Test12= 4.57D-14 1.00D-09 XBig12= 8.21D-12 2.32D-07. 3 vectors produced by pass 7 Test12= 4.57D-14 1.00D-09 XBig12= 9.77D-15 8.98D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 814 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 309.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 325.542 23.306 305.936 -11.516 10.655 298.115 338.067 24.455 328.608 -15.671 16.143 352.035 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT128936.400S Tue Jul 27 03:33:03 2021 -4.51659142e-01 -1.51570944e+00 1.47270164e+00 3.25541686e+02 2.33058912e+01 3.05936464e+02 -1.15160192e+01 1.06550552e+01 2.98114656e+02 -7.2417 -0.0024 -0.0010 0.0006 4.2394 15.5490 22.1755 35.7125 47.4276 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 21.7991 35.6102 47.2586 80.0277 86.5260 108.4728 126.1439 134.7386 182.3713 208.4487 232.1073 243.9986 260.8165 279.0103 296.4708 309.7737 314.5426 326.0147 343.4498 366.8410 381.7581 401.6955 409.0027 419.0062 445.4060 452.1952 483.6164 518.0983 526.4322 579.5362 583.4562 631.7509 645.1595 655.1368 665.8777 683.5723 693.7904 727.8048 751.1535 803.2586 815.6180 834.3220 844.8572 874.4507 878.1518 904.5736 906.8759 923.4291 927.1880 955.9805 958.7636 961.8517 972.3809 985.1446 992.0921 1012.8028 1023.7727 1025.6422 1035.9196 1050.3323 1082.6354 1093.2435 1101.8078 1118.3454 1139.9971 1151.3947 1155.4322 1201.7041 1206.9368 1216.9356 1221.6857 1231.1615 1232.3851 1239.0510 1257.5047 1273.9372 1294.7620 1299.5569 1321.0810 1330.0937 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0.0792737 340.1506144|-6.8335875|284.6070914|5.0697871|11.2385007|304.8351005 0.000005647 -0.000001752 0.000002454 -0.000006812 0.000016366 -0.000007289 -0.000006871 -0.000022769 -0.000008413 -0.000026300 -0.000010801 -0.000022222 -0.000026179 0.000021306 0.000016941 0.000019198 -0.000010601 0.000025568 -0.000012418 0.000003545 -0.000003971 -0.000011772 0.000003346 0.000001557 -0.000000082 0.000001856 0.000005009 -0.000002164 0.000000867 -0.000003956 0.000018601 0.000021913 -0.000007271 0.000001910 0.000005616 -0.000007472 0.000001599 -0.000006275 0.000003169 0.000003881 0.000008542 -0.000007335 0.000004191 -0.000005174 -0.000007059 0.000012153 -0.000018992 0.000027409 -0.000008175 -0.000000009 0.000006267 0.000008480 -0.000001182 -0.000000118 0.000016324 -0.000003246 0.000004039 -0.000005192 0.000000985 0.000005717 0.000035954 0.000007511 -0.000004434 -0.000012242 -0.000001721 -0.000015136 -0.000002886 -0.000000896 -0.000000574 0.000003642 0.000001507 -0.000000536 0.000001081 0.000001824 -0.000000822 0.000002258 -0.000002355 -0.000002882 0.000002045 0.000000063 -0.000003555 -0.000004169 -0.000000707 0.000002932 -0.000005388 -0.000007066 0.000000209 0.000002638 -0.000004661 -0.000002156 -0.000000431 -0.000000086 0.000001252 0.000001706 0.000002975 0.000000224 -0.000001021 0.000002342 0.000003236 0.000000597 0.000005916 -0.000001019 -0.000001396 -0.000003209 0.000003735 0.000002561 0.000000843 -0.000000699 -0.000002480 -0.000002824 0.000000782 -0.000004079 -0.000000056 -0.000005717 -0.000003366 0.000002241 0.000001466 0.000001487 -0.000002003 0.000000006 -0.000001277 0.000001506 -0.000002388 0.000000348 -0.000003470 0.000001775 0.000002398 -0.000000455 -0.000003064 -0.000004001 -0.000000756 0.000004339 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 27-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 126 C1[X(C17H22ClN3O)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.6543999999998 AuxInfo=1/0/N:13,14,17,18,19,20,10,9,12,11,21,16,15,8,22,7,6,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,19.2,20.2/rA:44ClONN2N2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s3s6;s8;s7;s7;s12;s3s5;s15;s15;s17;s18;s4s5;s1s19s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s2;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/metconazole_trans/octanol/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction metconazole_trans CONF6 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 646 A 624 A 624 985 646 85 85 2001.3218869776 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 -0.0574528683 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 7.413505 0.000000 7.049355 2.957743 0.000000 7.495815 2.840327 1.360450 0.000000 8.502682 4.835269 2.191731 2.252645 0.000000 7.214722 1.445686 2.510476 3.061863 4.555452 0.000000 8.689261 2.472709 3.119424 3.679427 4.674099 1.575117 0.000000 6.926693 2.383219 3.910241 4.536692 6.031647 1.574836 2.501251 0.000000 9.307382 2.943535 4.546134 4.964449 6.184449 2.401959 1.544369 2.456779 0.000000 8.393966 3.222689 4.912997 5.511297 6.845784 2.488382 2.435132 1.552454 1.530435 0.000000 6.312671 2.417524 1.464188 2.461431 3.622438 1.537381 2.637627 2.596059 3.822008 3.786307 0.000000 6.080170 3.695125 4.415117 5.311889 6.518070 2.688932 3.601187 1.544269 3.723462 2.546996 2.960895 0.000000 9.629047 2.899961 3.204621 3.333216 4.134891 2.623830 1.534250 3.875496 2.533438 3.806977 3.396453 5.057699 0.000000 8.898739 3.825713 3.468525 4.418548 4.755015 2.576118 1.542095 3.191573 2.528586 3.036132 3.007517 3.702894 2.498148 0.000000 4.565320 4.123219 4.483602 5.315692 6.557959 3.386737 4.650409 2.610638 5.006048 3.936446 3.097569 1.514867 5.948118 4.808409 0.000000 7.709098 4.233429 1.342337 2.204103 1.328238 3.631100 3.846542 4.986336 5.377202 5.843966 2.539176 5.310891 3.727237 3.745821 5.392935 0.000000 4.027470 5.066143 4.598872 5.590309 6.423569 4.194740 5.355607 3.748877 5.972919 5.023620 3.420357 2.532607 6.574493 5.200926 1.398606 5.226731 0.000000 4.027803 4.214160 5.087162 5.620590 7.179520 3.946599 5.386201 3.152767 5.593050 4.523475 3.804724 2.541205 6.566512 5.857732 1.400140 6.158967 2.399224 0.000000 2.734617 5.912171 5.273918 6.119103 6.914929 5.257747 6.540583 4.927488 7.220967 6.299065 4.308911 3.824243 7.641479 6.462944 2.437873 5.846635 1.394234 2.787232 0.000000 2.734606 5.189684 5.706003 6.144008 7.626548 5.056898 6.563186 4.483157 6.904254 5.901396 4.619920 3.827549 7.631745 7.005243 2.435729 6.698535 2.783293 1.392879 2.423991 0.000000 8.335556 4.088815 2.101823 1.323355 1.358300 4.214717 4.523294 5.738657 5.906301 6.608344 3.508380 6.449648 3.862687 5.035901 6.451571 2.103328 6.545668 6.837069 7.000222 7.273322 0.000000 1.770049 5.945816 5.773859 6.363464 7.488816 5.604688 7.050739 5.204944 7.605624 6.649518 4.818240 4.310143 8.100000 7.248154 2.795301 6.541076 2.395454 2.397818 1.389637 1.391095 7.336942 0.000000 6.678003 2.252522 4.369729 4.738075 6.520800 2.129838 3.260418 1.090658 3.033262 2.167893 3.122258 2.143316 4.429760 4.197643 2.760288 5.585028 4.070480 2.776171 5.054157 4.070356 6.025399 5.033336 0.000000 9.574671 2.693617 4.841879 4.966012 6.439118 2.730437 2.164244 2.889832 1.094194 2.169402 4.238649 4.349496 2.661560 3.462908 5.486309 5.793115 6.562714 5.829445 7.718179 7.095986 5.939384 7.930982 3.098621 0.000000 10.277111 3.991057 5.318139 5.780515 6.745391 3.392037 2.198788 3.414586 1.093667 2.203735 4.700092 4.495471 2.898452 2.703908 5.878830 5.970579 6.773871 6.562539 8.077148 7.896561 6.586033 8.553052 4.052592 1.766395 0.000000 8.622618 4.139536 5.329697 6.127437 7.186877 3.133957 2.876923 2.182861 2.165262 1.094312 4.172956 2.548248 4.320300 2.899734 4.059735 6.086351 4.969385 4.886068 6.324123 6.256126 7.144193 6.853295 2.991725 3.049179 2.426154 0.000000 8.727584 3.728977 5.829627 6.298754 7.802730 3.331158 3.392611 2.200948 2.199517 1.092619 4.677542 3.110233 4.620913 4.105298 4.393333 6.842475 5.617347 4.726107 6.826456 6.104170 7.452056 7.013101 2.338993 2.433270 2.725867 1.756573 0.000000 5.325674 2.609880 2.069392 2.741616 4.148524 2.154649 3.555569 2.822634 4.535125 4.260833 1.089224 2.981713 4.315034 4.033377 2.611699 3.185117 2.940382 3.036573 3.586655 3.663287 3.871973 3.886394 3.030294 4.824976 5.503683 4.718633 4.997023 0.000000 6.325515 3.374075 2.057671 3.318126 3.908092 2.185679 2.925150 2.859443 4.103040 3.912110 1.087335 2.747257 3.865346 2.719357 2.955044 2.628680 2.966810 3.994334 3.993991 4.811625 4.145248 4.792503 3.615113 4.748415 4.835647 4.007060 4.884748 1.767129 0.000000 6.500284 4.444236 5.488008 6.340233 7.591417 3.561294 4.300113 2.126516 4.054582 2.620721 4.037518 1.096726 5.802380 4.385043 2.124300 6.383780 3.163315 2.869736 4.376883 4.165553 7.501963 4.760160 2.500246 4.659162 4.707731 2.454940 2.856734 4.027684 3.816375 0.000000 6.520404 4.199927 4.311127 5.405009 6.245152 2.925708 3.494313 2.177318 3.825129 2.843752 2.967585 1.093168 4.956805 3.139154 2.141622 4.964592 2.597425 3.426596 3.990274 4.576992 6.398917 4.781191 3.052993 4.652714 4.423592 2.497861 3.618952 3.253710 2.385611 1.746174 0.000000 10.639808 3.879424 4.195777 4.357316 4.861680 3.545683 2.156561 4.590554 2.736342 4.175588 4.379805 5.748056 1.094984 2.747666 6.788796 4.521266 7.415967 7.473469 8.552563 8.600313 4.719987 9.072290 5.201862 2.904568 2.670445 4.553699 4.933177 5.343182 4.701944 6.385169 5.553426 0.000000 9.499181 3.334707 2.634709 2.777580 3.123146 2.995267 2.198949 4.435012 3.502059 4.619955 3.256608 5.432627 1.092170 2.729374 6.141802 2.862280 6.561850 6.816757 7.532349 7.754873 3.014014 8.062517 5.026180 3.709688 3.869557 5.043621 5.517738 4.203132 3.675184 6.301163 5.224795 1.759956 0.000000 9.709656 2.544148 3.523886 3.249889 4.474225 2.841732 2.188712 4.074162 2.811379 4.079443 3.747953 5.429373 1.091792 3.469373 6.219489 4.251125 6.974420 6.615469 7.956780 7.637937 3.866754 8.237382 4.367529 2.494817 3.317878 4.806355 4.709553 4.479032 4.447824 6.142825 5.532668 1.763465 1.772070 0.000000 8.740753 4.149702 2.932568 4.001022 3.897661 2.936674 2.193942 3.837193 3.492503 3.999747 2.828558 4.185951 2.720959 1.092312 5.029416 2.873193 5.168749 6.119813 6.317046 7.121550 4.407032 7.188858 4.807993 4.314190 3.725252 3.889947 5.085516 3.894020 2.421539 5.014206 3.534055 3.074722 2.495331 3.732742 0.000000 9.972635 4.628935 4.398368 5.243709 5.396982 3.513984 2.167204 4.028190 2.744542 3.487390 4.078862 4.585771 2.746853 1.094321 5.802353 4.526786 6.209457 6.853446 7.499284 8.043678 5.727990 8.308661 5.011362 3.676155 2.468715 3.223268 4.459531 5.114143 3.795979 5.116302 3.988677 2.541605 3.069987 3.762296 1.760033 0.000000 8.420174 4.175227 3.938547 5.024959 5.438448 2.781227 2.211521 2.883599 2.820944 2.754406 3.126618 2.990495 3.476956 1.091459 4.180918 4.277149 4.537996 5.349580 5.872992 6.524551 5.755571 6.727328 3.969245 3.858381 3.031526 2.314323 3.809414 4.007437 2.586778 3.570807 2.254596 3.765822 3.746468 4.351758 1.764122 1.762304 0.000000 7.601221 0.971773 2.498409 2.018902 4.117585 1.980735 2.802326 3.238885 3.579318 4.079186 2.472283 4.431455 2.772807 4.089972 4.711321 3.732082 5.473973 4.809630 6.207033 5.620438 3.224620 6.253522 3.182131 3.309001 4.542068 4.935678 4.654723 2.693011 3.515582 5.277180 4.821154 3.820912 2.946103 2.314457 4.194356 4.879798 4.603636 0.000000 7.774442 4.890931 2.129773 3.231883 2.155480 4.009784 4.100666 5.169976 5.608349 5.953667 2.867889 5.241416 4.209505 3.583016 5.366347 1.078656 5.009156 6.323033 5.685248 6.879702 3.160222 6.578898 5.909888 6.198550 6.099380 6.001277 7.004616 3.564992 2.518524 6.280703 4.694808 4.872019 3.404567 4.920192 2.578802 4.320797 3.958594 4.547262 0.000000 4.874426 5.423759 4.569997 5.735554 6.230488 4.328008 5.228499 3.995979 5.941843 5.079924 3.484998 2.731551 6.451764 4.766880 2.152286 4.963854 1.085059 3.386714 2.139919 3.868293 6.563640 3.374775 4.565289 6.673865 6.617285 4.834856 5.801664 3.313578 2.722631 3.380002 2.337198 7.202564 6.374063 7.008727 4.646667 5.713423 4.036103 5.792846 4.537085 0.000000 4.870220 3.918853 5.425550 5.796988 7.571919 3.898452 5.294392 2.943918 5.248697 4.163840 4.145379 2.752222 6.447431 5.985054 2.157578 6.612823 3.388541 1.084325 3.871436 2.135636 7.083483 3.374478 2.244922 5.328549 6.233995 4.687973 4.151571 3.473058 4.502665 2.877694 3.800081 7.318226 6.845737 6.366250 6.395658 6.914634 5.543559 4.629259 6.878744 4.292843 0.000000 2.875115 6.769860 5.723833 6.626632 7.110816 6.044087 7.233937 5.835256 8.028060 7.165601 4.934839 4.689983 8.278154 6.990682 3.418421 6.076457 2.157997 3.870366 1.083134 3.405110 7.353598 2.153346 6.055722 8.585670 8.835169 7.103577 7.760759 4.298143 4.488699 5.253490 4.663254 9.168926 8.057703 8.666311 6.712690 8.002866 6.401326 6.978864 5.791763 2.469418 4.954556 0.000000 2.872191 5.625366 6.419469 6.670387 8.304019 5.735007 7.273025 5.163410 7.520605 6.540179 5.413355 4.696327 8.265375 7.865097 3.416717 7.477366 3.866333 2.156105 3.403936 1.083043 7.812375 2.153251 4.558273 7.577318 8.543545 6.998031 6.610487 4.413724 5.739270 4.940584 5.538495 9.250930 8.426792 8.145094 8.016856 8.893513 7.438547 6.036739 7.758275 4.951322 2.462961 4.297748 0.000000 9.005198 4.697001 3.142176 2.104209 2.154090 5.062589 5.331613 6.588174 6.622623 7.418866 4.493056 7.397797 4.470989 5.964861 7.373358 3.146549 7.514185 7.634769 7.892721 8.005947 1.079336 8.117792 6.771169 6.514862 7.284575 8.029171 8.198526 4.768573 5.197973 8.430608 7.412437 5.251019 3.667552 4.279552 5.378798 6.582871 6.741856 3.753195 4.174831 7.591698 7.812267 8.248974 8.443253 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3855524 0.1644122 0.1312706 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= 1.10D-06 NBF= 624 NBsUse= 623 1.00D-06 EigRej= 9.52D-07 NBFU= 623 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= 642 640 642 642 642 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -1361.07489565044 -1361.07489565 1 1.355961621045e+03 -7.189792674000e+03 2.471496886914e+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. PT1175.400S Tue Jul 27 03:34:21 2021 GINC-CIBELES2-327 PAULAPLA 27-Jul-2021 0 Wavefunction metconazole_trans CONF6 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1361.0748957 RMSD=4.182e-09 Dipole=-1.0607604,1.4536571,-1.1966158 Quadrupole=-4.5898589,-3.55105,8.1409089,-5.0222356,0.1186324,-4.8052173 PG=C01 [X(C17H22Cl1N3O1)] 0 5.3182814918 1.4980531036 0.8134853279 0 -1.6876895275 -0.7843340583 1.630266215 0 -0.5160354805 -2.1505390747 -0.7168503809 0 -0.6161889539 -3.0519692697 0.2971598903 0 -0.558181608 -4.1148600567 -1.6881126349 0 -1.6806740937 -0.1811671862 0.3164360012 0 -3.0765775914 -0.4011107598 -0.3793156876 0 -1.6039826965 1.3652004867 0.6044853485 0 -3.9386311416 0.6360312561 0.3731969551 0 -3.0591624904 1.8857034743 0.4573703724 0 -0.458294935 -0.7120195314 -0.4500664648 0 -0.628283913 2.2348675399 -0.2179843527 0 -3.6646357482 -1.8099810536 -0.2270188913 0 -3.0202348721 -0.0514169287 -1.8801807604 0 0.8521541619 2.0506775255 0.0450724057 0 -0.4798980794 -2.8041960157 -1.8887277438 0 1.7447102976 1.8434300544 -1.011568324 0 1.371288817 2.1001274538 1.344474343 0 3.1113591912 1.6770797372 -0.7913740264 0 2.7325247635 1.9346388823 1.58893645 0 -0.6429347638 -4.2136824779 -0.336066369 0 3.5880551915 1.7199605495 0.5132385955 0 -1.3066427965 1.4356229326 1.6514644987 0 -4.1589206506 0.2566955029 1.3756132945 0 -4.8923833918 0.8138636891 -0.13161864 0 -3.1536807293 2.4736263629 -0.460742739 0 -3.3335613534 2.5439223377 1.2851810625 0 0.4387454701 -0.5263748057 0.1392250282 0 -0.346520581 -0.2221202658 -1.4143297262 0 -0.8826332101 3.2763030245 0.0133726793 0 -0.8241688468 2.1116791547 -1.2863801402 0 -4.696084862 -1.8088085688 -0.5945800296 0 -3.1175423421 -2.5581163957 -0.8047882904 0 -3.6885576404 -2.1288263105 0.8169036611 0 -2.459721708 -0.7982280527 -2.4469636243 0 -4.0358645666 -0.0314459298 -2.2871657038 0 -2.5694897937 0.9230505182 -2.0764557801 0 -1.5225510784 -1.7369313833 1.532128154 0 -0.3992915406 -2.2988095003 -2.838246122 0 1.3699094313 1.799976945 -2.0289127602 0 0.7092705152 2.265560053 2.1871626073 0 3.78832777 1.5124857704 -1.6207120402 0 3.1195607526 1.9715892985 2.5997871866 0 -0.7232902516 -5.1508798716 0.1932445909 Gaussian 16 27-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 126 C1[X(C17H22ClN3O)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.6543999999998 AuxInfo=1/0/N:13,14,17,18,19,20,10,9,12,11,21,16,15,8,22,7,6,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,19.2,20.2/rA:44ClONN2N2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s3s6;s8;s7;s7;s12;s3s5;s15;s15;s17;s18;s4s5;s1s19s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s2;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/metconazole_trans/octanol/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum metconazole_trans CONF6 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 646 A 624 A 624 985 646 85 85 2001.3218869776 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 -0.0574528683 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 7.413505 0.000000 7.049355 2.957743 0.000000 7.495815 2.840327 1.360450 0.000000 8.502682 4.835269 2.191731 2.252645 0.000000 7.214722 1.445686 2.510476 3.061863 4.555452 0.000000 8.689261 2.472709 3.119424 3.679427 4.674099 1.575117 0.000000 6.926693 2.383219 3.910241 4.536692 6.031647 1.574836 2.501251 0.000000 9.307382 2.943535 4.546134 4.964449 6.184449 2.401959 1.544369 2.456779 0.000000 8.393966 3.222689 4.912997 5.511297 6.845784 2.488382 2.435132 1.552454 1.530435 0.000000 6.312671 2.417524 1.464188 2.461431 3.622438 1.537381 2.637627 2.596059 3.822008 3.786307 0.000000 6.080170 3.695125 4.415117 5.311889 6.518070 2.688932 3.601187 1.544269 3.723462 2.546996 2.960895 0.000000 9.629047 2.899961 3.204621 3.333216 4.134891 2.623830 1.534250 3.875496 2.533438 3.806977 3.396453 5.057699 0.000000 8.898739 3.825713 3.468525 4.418548 4.755015 2.576118 1.542095 3.191573 2.528586 3.036132 3.007517 3.702894 2.498148 0.000000 4.565320 4.123219 4.483602 5.315692 6.557959 3.386737 4.650409 2.610638 5.006048 3.936446 3.097569 1.514867 5.948118 4.808409 0.000000 7.709098 4.233429 1.342337 2.204103 1.328238 3.631100 3.846542 4.986336 5.377202 5.843966 2.539176 5.310891 3.727237 3.745821 5.392935 0.000000 4.027470 5.066143 4.598872 5.590309 6.423569 4.194740 5.355607 3.748877 5.972919 5.023620 3.420357 2.532607 6.574493 5.200926 1.398606 5.226731 0.000000 4.027803 4.214160 5.087162 5.620590 7.179520 3.946599 5.386201 3.152767 5.593050 4.523475 3.804724 2.541205 6.566512 5.857732 1.400140 6.158967 2.399224 0.000000 2.734617 5.912171 5.273918 6.119103 6.914929 5.257747 6.540583 4.927488 7.220967 6.299065 4.308911 3.824243 7.641479 6.462944 2.437873 5.846635 1.394234 2.787232 0.000000 2.734606 5.189684 5.706003 6.144008 7.626548 5.056898 6.563186 4.483157 6.904254 5.901396 4.619920 3.827549 7.631745 7.005243 2.435729 6.698535 2.783293 1.392879 2.423991 0.000000 8.335556 4.088815 2.101823 1.323355 1.358300 4.214717 4.523294 5.738657 5.906301 6.608344 3.508380 6.449648 3.862687 5.035901 6.451571 2.103328 6.545668 6.837069 7.000222 7.273322 0.000000 1.770049 5.945816 5.773859 6.363464 7.488816 5.604688 7.050739 5.204944 7.605624 6.649518 4.818240 4.310143 8.100000 7.248154 2.795301 6.541076 2.395454 2.397818 1.389637 1.391095 7.336942 0.000000 6.678003 2.252522 4.369729 4.738075 6.520800 2.129838 3.260418 1.090658 3.033262 2.167893 3.122258 2.143316 4.429760 4.197643 2.760288 5.585028 4.070480 2.776171 5.054157 4.070356 6.025399 5.033336 0.000000 9.574671 2.693617 4.841879 4.966012 6.439118 2.730437 2.164244 2.889832 1.094194 2.169402 4.238649 4.349496 2.661560 3.462908 5.486309 5.793115 6.562714 5.829445 7.718179 7.095986 5.939384 7.930982 3.098621 0.000000 10.277111 3.991057 5.318139 5.780515 6.745391 3.392037 2.198788 3.414586 1.093667 2.203735 4.700092 4.495471 2.898452 2.703908 5.878830 5.970579 6.773871 6.562539 8.077148 7.896561 6.586033 8.553052 4.052592 1.766395 0.000000 8.622618 4.139536 5.329697 6.127437 7.186877 3.133957 2.876923 2.182861 2.165262 1.094312 4.172956 2.548248 4.320300 2.899734 4.059735 6.086351 4.969385 4.886068 6.324123 6.256126 7.144193 6.853295 2.991725 3.049179 2.426154 0.000000 8.727584 3.728977 5.829627 6.298754 7.802730 3.331158 3.392611 2.200948 2.199517 1.092619 4.677542 3.110233 4.620913 4.105298 4.393333 6.842475 5.617347 4.726107 6.826456 6.104170 7.452056 7.013101 2.338993 2.433270 2.725867 1.756573 0.000000 5.325674 2.609880 2.069392 2.741616 4.148524 2.154649 3.555569 2.822634 4.535125 4.260833 1.089224 2.981713 4.315034 4.033377 2.611699 3.185117 2.940382 3.036573 3.586655 3.663287 3.871973 3.886394 3.030294 4.824976 5.503683 4.718633 4.997023 0.000000 6.325515 3.374075 2.057671 3.318126 3.908092 2.185679 2.925150 2.859443 4.103040 3.912110 1.087335 2.747257 3.865346 2.719357 2.955044 2.628680 2.966810 3.994334 3.993991 4.811625 4.145248 4.792503 3.615113 4.748415 4.835647 4.007060 4.884748 1.767129 0.000000 6.500284 4.444236 5.488008 6.340233 7.591417 3.561294 4.300113 2.126516 4.054582 2.620721 4.037518 1.096726 5.802380 4.385043 2.124300 6.383780 3.163315 2.869736 4.376883 4.165553 7.501963 4.760160 2.500246 4.659162 4.707731 2.454940 2.856734 4.027684 3.816375 0.000000 6.520404 4.199927 4.311127 5.405009 6.245152 2.925708 3.494313 2.177318 3.825129 2.843752 2.967585 1.093168 4.956805 3.139154 2.141622 4.964592 2.597425 3.426596 3.990274 4.576992 6.398917 4.781191 3.052993 4.652714 4.423592 2.497861 3.618952 3.253710 2.385611 1.746174 0.000000 10.639808 3.879424 4.195777 4.357316 4.861680 3.545683 2.156561 4.590554 2.736342 4.175588 4.379805 5.748056 1.094984 2.747666 6.788796 4.521266 7.415967 7.473469 8.552563 8.600313 4.719987 9.072290 5.201862 2.904568 2.670445 4.553699 4.933177 5.343182 4.701944 6.385169 5.553426 0.000000 9.499181 3.334707 2.634709 2.777580 3.123146 2.995267 2.198949 4.435012 3.502059 4.619955 3.256608 5.432627 1.092170 2.729374 6.141802 2.862280 6.561850 6.816757 7.532349 7.754873 3.014014 8.062517 5.026180 3.709688 3.869557 5.043621 5.517738 4.203132 3.675184 6.301163 5.224795 1.759956 0.000000 9.709656 2.544148 3.523886 3.249889 4.474225 2.841732 2.188712 4.074162 2.811379 4.079443 3.747953 5.429373 1.091792 3.469373 6.219489 4.251125 6.974420 6.615469 7.956780 7.637937 3.866754 8.237382 4.367529 2.494817 3.317878 4.806355 4.709553 4.479032 4.447824 6.142825 5.532668 1.763465 1.772070 0.000000 8.740753 4.149702 2.932568 4.001022 3.897661 2.936674 2.193942 3.837193 3.492503 3.999747 2.828558 4.185951 2.720959 1.092312 5.029416 2.873193 5.168749 6.119813 6.317046 7.121550 4.407032 7.188858 4.807993 4.314190 3.725252 3.889947 5.085516 3.894020 2.421539 5.014206 3.534055 3.074722 2.495331 3.732742 0.000000 9.972635 4.628935 4.398368 5.243709 5.396982 3.513984 2.167204 4.028190 2.744542 3.487390 4.078862 4.585771 2.746853 1.094321 5.802353 4.526786 6.209457 6.853446 7.499284 8.043678 5.727990 8.308661 5.011362 3.676155 2.468715 3.223268 4.459531 5.114143 3.795979 5.116302 3.988677 2.541605 3.069987 3.762296 1.760033 0.000000 8.420174 4.175227 3.938547 5.024959 5.438448 2.781227 2.211521 2.883599 2.820944 2.754406 3.126618 2.990495 3.476956 1.091459 4.180918 4.277149 4.537996 5.349580 5.872992 6.524551 5.755571 6.727328 3.969245 3.858381 3.031526 2.314323 3.809414 4.007437 2.586778 3.570807 2.254596 3.765822 3.746468 4.351758 1.764122 1.762304 0.000000 7.601221 0.971773 2.498409 2.018902 4.117585 1.980735 2.802326 3.238885 3.579318 4.079186 2.472283 4.431455 2.772807 4.089972 4.711321 3.732082 5.473973 4.809630 6.207033 5.620438 3.224620 6.253522 3.182131 3.309001 4.542068 4.935678 4.654723 2.693011 3.515582 5.277180 4.821154 3.820912 2.946103 2.314457 4.194356 4.879798 4.603636 0.000000 7.774442 4.890931 2.129773 3.231883 2.155480 4.009784 4.100666 5.169976 5.608349 5.953667 2.867889 5.241416 4.209505 3.583016 5.366347 1.078656 5.009156 6.323033 5.685248 6.879702 3.160222 6.578898 5.909888 6.198550 6.099380 6.001277 7.004616 3.564992 2.518524 6.280703 4.694808 4.872019 3.404567 4.920192 2.578802 4.320797 3.958594 4.547262 0.000000 4.874426 5.423759 4.569997 5.735554 6.230488 4.328008 5.228499 3.995979 5.941843 5.079924 3.484998 2.731551 6.451764 4.766880 2.152286 4.963854 1.085059 3.386714 2.139919 3.868293 6.563640 3.374775 4.565289 6.673865 6.617285 4.834856 5.801664 3.313578 2.722631 3.380002 2.337198 7.202564 6.374063 7.008727 4.646667 5.713423 4.036103 5.792846 4.537085 0.000000 4.870220 3.918853 5.425550 5.796988 7.571919 3.898452 5.294392 2.943918 5.248697 4.163840 4.145379 2.752222 6.447431 5.985054 2.157578 6.612823 3.388541 1.084325 3.871436 2.135636 7.083483 3.374478 2.244922 5.328549 6.233995 4.687973 4.151571 3.473058 4.502665 2.877694 3.800081 7.318226 6.845737 6.366250 6.395658 6.914634 5.543559 4.629259 6.878744 4.292843 0.000000 2.875115 6.769860 5.723833 6.626632 7.110816 6.044087 7.233937 5.835256 8.028060 7.165601 4.934839 4.689983 8.278154 6.990682 3.418421 6.076457 2.157997 3.870366 1.083134 3.405110 7.353598 2.153346 6.055722 8.585670 8.835169 7.103577 7.760759 4.298143 4.488699 5.253490 4.663254 9.168926 8.057703 8.666311 6.712690 8.002866 6.401326 6.978864 5.791763 2.469418 4.954556 0.000000 2.872191 5.625366 6.419469 6.670387 8.304019 5.735007 7.273025 5.163410 7.520605 6.540179 5.413355 4.696327 8.265375 7.865097 3.416717 7.477366 3.866333 2.156105 3.403936 1.083043 7.812375 2.153251 4.558273 7.577318 8.543545 6.998031 6.610487 4.413724 5.739270 4.940584 5.538495 9.250930 8.426792 8.145094 8.016856 8.893513 7.438547 6.036739 7.758275 4.951322 2.462961 4.297748 0.000000 9.005198 4.697001 3.142176 2.104209 2.154090 5.062589 5.331613 6.588174 6.622623 7.418866 4.493056 7.397797 4.470989 5.964861 7.373358 3.146549 7.514185 7.634769 7.892721 8.005947 1.079336 8.117792 6.771169 6.514862 7.284575 8.029171 8.198526 4.768573 5.197973 8.430608 7.412437 5.251019 3.667552 4.279552 5.378798 6.582871 6.741856 3.753195 4.174831 7.591698 7.812267 8.248974 8.443253 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3855524 0.1644122 0.1312706 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= 1.10D-06 NBF= 624 NBsUse= 623 1.00D-06 EigRej= 9.52D-07 NBFU= 623 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= 642 640 642 642 642 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -1361.07489565044 -1361.07489565 1 1.355961621045e+03 -7.189792674000e+03 2.471496886914e+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 5.0441 245.80 0.0091 0.000 83 87 0.10393 84 86 0.14173 84 87 -0.28575 85 86 0.55084 85 87 0.26593 -1360.88952705 2 Singlet-A 5.5091 225.05 0.2189 0.000 83 86 -0.11391 84 86 0.19648 85 86 -0.30830 85 87 0.58347 3 Singlet-A 5.6959 217.67 0.0124 0.000 85 88 0.67541 85 89 0.16429 4 Singlet-A 5.7972 213.87 0.0014 0.000 85 88 -0.15648 85 89 0.52244 85 90 0.39324 85 91 -0.12463 5 Singlet-A 5.9991 206.67 0.0111 0.000 83 86 0.61463 84 86 0.25504 84 87 0.18694 85 86 0.11178 6 Singlet-A 6.0668 204.36 0.0044 0.000 83 87 0.40295 83 88 -0.15952 84 86 -0.16394 84 87 0.22291 85 89 0.22620 85 90 -0.37496 85 91 -0.13419 7 Singlet-A 6.0853 203.74 0.0076 0.000 83 87 0.40404 84 86 -0.13776 84 87 0.23362 85 89 -0.25849 85 90 0.38270 85 91 0.15049 8 Singlet-A 6.1653 201.10 0.0232 0.000 81 88 -0.14767 82 88 -0.10856 83 88 0.56228 84 88 0.31096 85 88 -0.10225 85 89 0.10236 85 90 -0.12122 9 Singlet-A 6.2876 197.19 0.2728 0.000 82 86 0.12923 83 87 0.36517 83 88 0.11755 84 86 0.33521 84 87 -0.29679 84 88 -0.16565 85 86 -0.21331 85 87 -0.17322 10 Singlet-A 6.3516 195.20 0.0069 0.000 80 88 0.11114 81 88 0.57149 84 88 0.31121 84 89 0.10030 PT57015.500S Tue Jul 27 04:34:04 2021 GINC-CIBELES2-327 PAULAPLA 27-Jul-2021 0 Electronic spectrum metconazole_trans CONF6 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1361.0748957 RMSD=5.933e-09 PG=C01 [X(C17H22Cl1N3O1)] 0 5.3182814918 1.4980531036 0.8134853279 0 -1.6876895275 -0.7843340583 1.630266215 0 -0.5160354805 -2.1505390747 -0.7168503809 0 -0.6161889539 -3.0519692697 0.2971598903 0 -0.558181608 -4.1148600567 -1.6881126349 0 -1.6806740937 -0.1811671862 0.3164360012 0 -3.0765775914 -0.4011107598 -0.3793156876 0 -1.6039826965 1.3652004867 0.6044853485 0 -3.9386311416 0.6360312561 0.3731969551 0 -3.0591624904 1.8857034743 0.4573703724 0 -0.458294935 -0.7120195314 -0.4500664648 0 -0.628283913 2.2348675399 -0.2179843527 0 -3.6646357482 -1.8099810536 -0.2270188913 0 -3.0202348721 -0.0514169287 -1.8801807604 0 0.8521541619 2.0506775255 0.0450724057 0 -0.4798980794 -2.8041960157 -1.8887277438 0 1.7447102976 1.8434300544 -1.011568324 0 1.371288817 2.1001274538 1.344474343 0 3.1113591912 1.6770797372 -0.7913740264 0 2.7325247635 1.9346388823 1.58893645 0 -0.6429347638 -4.2136824779 -0.336066369 0 3.5880551915 1.7199605495 0.5132385955 0 -1.3066427965 1.4356229326 1.6514644987 0 -4.1589206506 0.2566955029 1.3756132945 0 -4.8923833918 0.8138636891 -0.13161864 0 -3.1536807293 2.4736263629 -0.460742739 0 -3.3335613534 2.5439223377 1.2851810625 0 0.4387454701 -0.5263748057 0.1392250282 0 -0.346520581 -0.2221202658 -1.4143297262 0 -0.8826332101 3.2763030245 0.0133726793 0 -0.8241688468 2.1116791547 -1.2863801402 0 -4.696084862 -1.8088085688 -0.5945800296 0 -3.1175423421 -2.5581163957 -0.8047882904 0 -3.6885576404 -2.1288263105 0.8169036611 0 -2.459721708 -0.7982280527 -2.4469636243 0 -4.0358645666 -0.0314459298 -2.2871657038 0 -2.5694897937 0.9230505182 -2.0764557801 0 -1.5225510784 -1.7369313833 1.532128154 0 -0.3992915406 -2.2988095003 -2.838246122 0 1.3699094313 1.799976945 -2.0289127602 0 0.7092705152 2.265560053 2.1871626073 0 3.78832777 1.5124857704 -1.6207120402 0 3.1195607526 1.9715892985 2.5997871866 0 -0.7232902516 -5.1508798716 0.1932445909 Gaussian 16 27-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 126 C1[X(C17H22ClN3O)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.6543999999998 AuxInfo=1/0/N:13,14,17,18,19,20,10,9,12,11,21,16,15,8,22,7,6,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,19.2,20.2/rA:44ClONN2N2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s3s6;s8;s7;s7;s12;s3s5;s15;s15;s17;s18;s4s5;s1s19s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s2;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/metconazole_trans/octanol/CON #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point metconazole_trans CONF6 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1196 A 1064 A 1064 1535 1196 85 85 2001.3218869776 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 -0.0574528683 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 7.413505 0.000000 7.049355 2.957743 0.000000 7.495815 2.840327 1.360450 0.000000 8.502682 4.835269 2.191731 2.252645 0.000000 7.214722 1.445686 2.510476 3.061863 4.555452 0.000000 8.689261 2.472709 3.119424 3.679427 4.674099 1.575117 0.000000 6.926693 2.383219 3.910241 4.536692 6.031647 1.574836 2.501251 0.000000 9.307382 2.943535 4.546134 4.964449 6.184449 2.401959 1.544369 2.456779 0.000000 8.393966 3.222689 4.912997 5.511297 6.845784 2.488382 2.435132 1.552454 1.530435 0.000000 6.312671 2.417524 1.464188 2.461431 3.622438 1.537381 2.637627 2.596059 3.822008 3.786307 0.000000 6.080170 3.695125 4.415117 5.311889 6.518070 2.688932 3.601187 1.544269 3.723462 2.546996 2.960895 0.000000 9.629047 2.899961 3.204621 3.333216 4.134891 2.623830 1.534250 3.875496 2.533438 3.806977 3.396453 5.057699 0.000000 8.898739 3.825713 3.468525 4.418548 4.755015 2.576118 1.542095 3.191573 2.528586 3.036132 3.007517 3.702894 2.498148 0.000000 4.565320 4.123219 4.483602 5.315692 6.557959 3.386737 4.650409 2.610638 5.006048 3.936446 3.097569 1.514867 5.948118 4.808409 0.000000 7.709098 4.233429 1.342337 2.204103 1.328238 3.631100 3.846542 4.986336 5.377202 5.843966 2.539176 5.310891 3.727237 3.745821 5.392935 0.000000 4.027470 5.066143 4.598872 5.590309 6.423569 4.194740 5.355607 3.748877 5.972919 5.023620 3.420357 2.532607 6.574493 5.200926 1.398606 5.226731 0.000000 4.027803 4.214160 5.087162 5.620590 7.179520 3.946599 5.386201 3.152767 5.593050 4.523475 3.804724 2.541205 6.566512 5.857732 1.400140 6.158967 2.399224 0.000000 2.734617 5.912171 5.273918 6.119103 6.914929 5.257747 6.540583 4.927488 7.220967 6.299065 4.308911 3.824243 7.641479 6.462944 2.437873 5.846635 1.394234 2.787232 0.000000 2.734606 5.189684 5.706003 6.144008 7.626548 5.056898 6.563186 4.483157 6.904254 5.901396 4.619920 3.827549 7.631745 7.005243 2.435729 6.698535 2.783293 1.392879 2.423991 0.000000 8.335556 4.088815 2.101823 1.323355 1.358300 4.214717 4.523294 5.738657 5.906301 6.608344 3.508380 6.449648 3.862687 5.035901 6.451571 2.103328 6.545668 6.837069 7.000222 7.273322 0.000000 1.770049 5.945816 5.773859 6.363464 7.488816 5.604688 7.050739 5.204944 7.605624 6.649518 4.818240 4.310143 8.100000 7.248154 2.795301 6.541076 2.395454 2.397818 1.389637 1.391095 7.336942 0.000000 6.678003 2.252522 4.369729 4.738075 6.520800 2.129838 3.260418 1.090658 3.033262 2.167893 3.122258 2.143316 4.429760 4.197643 2.760288 5.585028 4.070480 2.776171 5.054157 4.070356 6.025399 5.033336 0.000000 9.574671 2.693617 4.841879 4.966012 6.439118 2.730437 2.164244 2.889832 1.094194 2.169402 4.238649 4.349496 2.661560 3.462908 5.486309 5.793115 6.562714 5.829445 7.718179 7.095986 5.939384 7.930982 3.098621 0.000000 10.277111 3.991057 5.318139 5.780515 6.745391 3.392037 2.198788 3.414586 1.093667 2.203735 4.700092 4.495471 2.898452 2.703908 5.878830 5.970579 6.773871 6.562539 8.077148 7.896561 6.586033 8.553052 4.052592 1.766395 0.000000 8.622618 4.139536 5.329697 6.127437 7.186877 3.133957 2.876923 2.182861 2.165262 1.094312 4.172956 2.548248 4.320300 2.899734 4.059735 6.086351 4.969385 4.886068 6.324123 6.256126 7.144193 6.853295 2.991725 3.049179 2.426154 0.000000 8.727584 3.728977 5.829627 6.298754 7.802730 3.331158 3.392611 2.200948 2.199517 1.092619 4.677542 3.110233 4.620913 4.105298 4.393333 6.842475 5.617347 4.726107 6.826456 6.104170 7.452056 7.013101 2.338993 2.433270 2.725867 1.756573 0.000000 5.325674 2.609880 2.069392 2.741616 4.148524 2.154649 3.555569 2.822634 4.535125 4.260833 1.089224 2.981713 4.315034 4.033377 2.611699 3.185117 2.940382 3.036573 3.586655 3.663287 3.871973 3.886394 3.030294 4.824976 5.503683 4.718633 4.997023 0.000000 6.325515 3.374075 2.057671 3.318126 3.908092 2.185679 2.925150 2.859443 4.103040 3.912110 1.087335 2.747257 3.865346 2.719357 2.955044 2.628680 2.966810 3.994334 3.993991 4.811625 4.145248 4.792503 3.615113 4.748415 4.835647 4.007060 4.884748 1.767129 0.000000 6.500284 4.444236 5.488008 6.340233 7.591417 3.561294 4.300113 2.126516 4.054582 2.620721 4.037518 1.096726 5.802380 4.385043 2.124300 6.383780 3.163315 2.869736 4.376883 4.165553 7.501963 4.760160 2.500246 4.659162 4.707731 2.454940 2.856734 4.027684 3.816375 0.000000 6.520404 4.199927 4.311127 5.405009 6.245152 2.925708 3.494313 2.177318 3.825129 2.843752 2.967585 1.093168 4.956805 3.139154 2.141622 4.964592 2.597425 3.426596 3.990274 4.576992 6.398917 4.781191 3.052993 4.652714 4.423592 2.497861 3.618952 3.253710 2.385611 1.746174 0.000000 10.639808 3.879424 4.195777 4.357316 4.861680 3.545683 2.156561 4.590554 2.736342 4.175588 4.379805 5.748056 1.094984 2.747666 6.788796 4.521266 7.415967 7.473469 8.552563 8.600313 4.719987 9.072290 5.201862 2.904568 2.670445 4.553699 4.933177 5.343182 4.701944 6.385169 5.553426 0.000000 9.499181 3.334707 2.634709 2.777580 3.123146 2.995267 2.198949 4.435012 3.502059 4.619955 3.256608 5.432627 1.092170 2.729374 6.141802 2.862280 6.561850 6.816757 7.532349 7.754873 3.014014 8.062517 5.026180 3.709688 3.869557 5.043621 5.517738 4.203132 3.675184 6.301163 5.224795 1.759956 0.000000 9.709656 2.544148 3.523886 3.249889 4.474225 2.841732 2.188712 4.074162 2.811379 4.079443 3.747953 5.429373 1.091792 3.469373 6.219489 4.251125 6.974420 6.615469 7.956780 7.637937 3.866754 8.237382 4.367529 2.494817 3.317878 4.806355 4.709553 4.479032 4.447824 6.142825 5.532668 1.763465 1.772070 0.000000 8.740753 4.149702 2.932568 4.001022 3.897661 2.936674 2.193942 3.837193 3.492503 3.999747 2.828558 4.185951 2.720959 1.092312 5.029416 2.873193 5.168749 6.119813 6.317046 7.121550 4.407032 7.188858 4.807993 4.314190 3.725252 3.889947 5.085516 3.894020 2.421539 5.014206 3.534055 3.074722 2.495331 3.732742 0.000000 9.972635 4.628935 4.398368 5.243709 5.396982 3.513984 2.167204 4.028190 2.744542 3.487390 4.078862 4.585771 2.746853 1.094321 5.802353 4.526786 6.209457 6.853446 7.499284 8.043678 5.727990 8.308661 5.011362 3.676155 2.468715 3.223268 4.459531 5.114143 3.795979 5.116302 3.988677 2.541605 3.069987 3.762296 1.760033 0.000000 8.420174 4.175227 3.938547 5.024959 5.438448 2.781227 2.211521 2.883599 2.820944 2.754406 3.126618 2.990495 3.476956 1.091459 4.180918 4.277149 4.537996 5.349580 5.872992 6.524551 5.755571 6.727328 3.969245 3.858381 3.031526 2.314323 3.809414 4.007437 2.586778 3.570807 2.254596 3.765822 3.746468 4.351758 1.764122 1.762304 0.000000 7.601221 0.971773 2.498409 2.018902 4.117585 1.980735 2.802326 3.238885 3.579318 4.079186 2.472283 4.431455 2.772807 4.089972 4.711321 3.732082 5.473973 4.809630 6.207033 5.620438 3.224620 6.253522 3.182131 3.309001 4.542068 4.935678 4.654723 2.693011 3.515582 5.277180 4.821154 3.820912 2.946103 2.314457 4.194356 4.879798 4.603636 0.000000 7.774442 4.890931 2.129773 3.231883 2.155480 4.009784 4.100666 5.169976 5.608349 5.953667 2.867889 5.241416 4.209505 3.583016 5.366347 1.078656 5.009156 6.323033 5.685248 6.879702 3.160222 6.578898 5.909888 6.198550 6.099380 6.001277 7.004616 3.564992 2.518524 6.280703 4.694808 4.872019 3.404567 4.920192 2.578802 4.320797 3.958594 4.547262 0.000000 4.874426 5.423759 4.569997 5.735554 6.230488 4.328008 5.228499 3.995979 5.941843 5.079924 3.484998 2.731551 6.451764 4.766880 2.152286 4.963854 1.085059 3.386714 2.139919 3.868293 6.563640 3.374775 4.565289 6.673865 6.617285 4.834856 5.801664 3.313578 2.722631 3.380002 2.337198 7.202564 6.374063 7.008727 4.646667 5.713423 4.036103 5.792846 4.537085 0.000000 4.870220 3.918853 5.425550 5.796988 7.571919 3.898452 5.294392 2.943918 5.248697 4.163840 4.145379 2.752222 6.447431 5.985054 2.157578 6.612823 3.388541 1.084325 3.871436 2.135636 7.083483 3.374478 2.244922 5.328549 6.233995 4.687973 4.151571 3.473058 4.502665 2.877694 3.800081 7.318226 6.845737 6.366250 6.395658 6.914634 5.543559 4.629259 6.878744 4.292843 0.000000 2.875115 6.769860 5.723833 6.626632 7.110816 6.044087 7.233937 5.835256 8.028060 7.165601 4.934839 4.689983 8.278154 6.990682 3.418421 6.076457 2.157997 3.870366 1.083134 3.405110 7.353598 2.153346 6.055722 8.585670 8.835169 7.103577 7.760759 4.298143 4.488699 5.253490 4.663254 9.168926 8.057703 8.666311 6.712690 8.002866 6.401326 6.978864 5.791763 2.469418 4.954556 0.000000 2.872191 5.625366 6.419469 6.670387 8.304019 5.735007 7.273025 5.163410 7.520605 6.540179 5.413355 4.696327 8.265375 7.865097 3.416717 7.477366 3.866333 2.156105 3.403936 1.083043 7.812375 2.153251 4.558273 7.577318 8.543545 6.998031 6.610487 4.413724 5.739270 4.940584 5.538495 9.250930 8.426792 8.145094 8.016856 8.893513 7.438547 6.036739 7.758275 4.951322 2.462961 4.297748 0.000000 9.005198 4.697001 3.142176 2.104209 2.154090 5.062589 5.331613 6.588174 6.622623 7.418866 4.493056 7.397797 4.470989 5.964861 7.373358 3.146549 7.514185 7.634769 7.892721 8.005947 1.079336 8.117792 6.771169 6.514862 7.284575 8.029171 8.198526 4.768573 5.197973 8.430608 7.412437 5.251019 3.667552 4.279552 5.378798 6.582871 6.741856 3.753195 4.174831 7.591698 7.812267 8.248974 8.443253 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3855524 0.1644122 0.1312706 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= 1.15D-06 NBF= 1064 NBsUse= 1060 1.00D-06 EigRej= 9.63D-07 NBFU= 1060 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= 1183 1180 1180 1180 1183 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -1361.08071341573 -1361.13676714875 -0.056053733018 -1361.13670445369 0.000062695056 -1361.13704327555 -0.000338821857 -1361.13707587602 -0.000032600475 -1361.13707971779 -0.000003841772 -1361.13708013417 -0.000000416381 -1361.13708016197 -0.000000027795 -1361.13708016676 -0.000000004789 -1361.13708016665 0.000000000104 -1361.13708016693 -0.000000000276 -1361.13708016690 0.000000000034 -1361.13708017 12 1.355694475924e+03 -7.189885814154e+03 2.471794987673e+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. PT47937.400S Tue Jul 27 05:24:05 2021 GINC-CIBELES2-327 PAULAPLA 27-Jul-2021 0 Single Point metconazole_trans CONF6 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1361.1370802 RMSD=3.109e-09 Dipole=-1.0533775,1.4445326,-1.1575425 Quadrupole=-4.784808,-3.3802222,8.1650301,-5.0107854,0.0096966,-4.7462904 PG=C01 [X(C17H22Cl1N3O1)] 0 5.3182814918 1.4980531036 0.8134853279 0 -1.6876895275 -0.7843340583 1.630266215 0 -0.5160354805 -2.1505390747 -0.7168503809 0 -0.6161889539 -3.0519692697 0.2971598903 0 -0.558181608 -4.1148600567 -1.6881126349 0 -1.6806740937 -0.1811671862 0.3164360012 0 -3.0765775914 -0.4011107598 -0.3793156876 0 -1.6039826965 1.3652004867 0.6044853485 0 -3.9386311416 0.6360312561 0.3731969551 0 -3.0591624904 1.8857034743 0.4573703724 0 -0.458294935 -0.7120195314 -0.4500664648 0 -0.628283913 2.2348675399 -0.2179843527 0 -3.6646357482 -1.8099810536 -0.2270188913 0 -3.0202348721 -0.0514169287 -1.8801807604 0 0.8521541619 2.0506775255 0.0450724057 0 -0.4798980794 -2.8041960157 -1.8887277438 0 1.7447102976 1.8434300544 -1.011568324 0 1.371288817 2.1001274538 1.344474343 0 3.1113591912 1.6770797372 -0.7913740264 0 2.7325247635 1.9346388823 1.58893645 0 -0.6429347638 -4.2136824779 -0.336066369 0 3.5880551915 1.7199605495 0.5132385955 0 -1.3066427965 1.4356229326 1.6514644987 0 -4.1589206506 0.2566955029 1.3756132945 0 -4.8923833918 0.8138636891 -0.13161864 0 -3.1536807293 2.4736263629 -0.460742739 0 -3.3335613534 2.5439223377 1.2851810625 0 0.4387454701 -0.5263748057 0.1392250282 0 -0.346520581 -0.2221202658 -1.4143297262 0 -0.8826332101 3.2763030245 0.0133726793 0 -0.8241688468 2.1116791547 -1.2863801402 0 -4.696084862 -1.8088085688 -0.5945800296 0 -3.1175423421 -2.5581163957 -0.8047882904 0 -3.6885576404 -2.1288263105 0.8169036611 0 -2.459721708 -0.7982280527 -2.4469636243 0 -4.0358645666 -0.0314459298 -2.2871657038 0 -2.5694897937 0.9230505182 -2.0764557801 0 -1.5225510784 -1.7369313833 1.532128154 0 -0.3992915406 -2.2988095003 -2.838246122 0 1.3699094313 1.799976945 -2.0289127602 0 0.7092705152 2.265560053 2.1871626073 0 3.78832777 1.5124857704 -1.6207120402 0 3.1195607526 1.9715892985 2.5997871866 0 -0.7232902516 -5.1508798716 0.1932445909