Gaussian 16 GINC-BELVIS3 PAULAPLA Optimization metconazole_trans CONF5 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-2587769/Gau-32349.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2587769/" chk=/home/paulapla/almacen/ADAMA/censo_results/metconazole_trans/octanol/CONF5/ #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 CONF5 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 1.7339 1.4155 0.968 1.3357 1.4493 1.3331 1.3107 1.3136 1.3446 1.5657 1.5686 1.5351 1.5342 1.5261 1.5324 1.5389 1.5326 1.0918 1.5189 1.0938 1.0924 1.0936 1.0911 1.0898 1.088 1.5075 1.0955 1.0935 1.0907 1.0905 1.0924 1.0911 1.0922 1.0911 1.3936 1.3923 1.0789 1.3859 1.0827 1.3875 1.0837 1.3858 1.0818 1.3848 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 20 109.0901 121.3876 109.4859 129.0709 103.0581 102.7407 110.537 104.672 109.0111 104.6068 115.11 112.3651 101.1543 115.3649 111.5589 110.5503 109.3959 108.5586 105.9981 119.1636 104.8813 110.9411 107.8021 107.4455 104.1291 109.7318 112.2479 110.3404 113.3068 107.0929 104.8988 110.6603 111.4218 110.3758 113.1954 106.3681 113.8459 107.3474 106.4385 109.4356 111.984 107.4897 116.5276 106.4225 110.7518 107.8864 109.6352 104.8849 113.3247 112.4228 109.3786 108.1341 106.482 106.7273 112.2144 109.8481 113.8268 106.5248 107.2397 106.7882 121.3542 120.8012 117.8357 110.2325 123.1007 126.6657 121.4923 120.2734 118.2344 121.586 119.7643 118.648 119.2336 120.0751 120.6913 119.1204 120.2133 120.6655 114.4807 121.9464 123.5722 119.579 119.6935 120.7276 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 77.1937 -170.6917 -50.2784 -177.9854 -0.4651 -57.5038 63.7756 178.6379 125.5077 -113.2129 1.6494 0.3587 -179.2842 177.6319 -2.011 0.4354 -179.8792 -0.0844 179.5427 -0.2297 -179.9093 78.2126 -41.0909 -165.5652 -33.9438 -153.2474 82.2783 -157.7502 82.9462 -41.528 -104.3639 129.7778 9.5444 11.9304 -113.9278 125.8387 137.4816 11.6233 -108.6102 64.9954 -55.1143 -174.201 -59.8419 -179.9515 60.9618 -179.4448 60.4455 -58.6412 44.1966 -73.9083 167.1384 166.8954 48.7904 -70.1629 -73.6099 168.2851 49.3318 -68.7824 54.2138 172.5858 177.2408 -59.7631 58.609 57.2422 -179.7616 -61.3896 74.8979 -166.8043 -47.1282 -174.0251 -55.7273 63.9488 -53.3102 64.9876 -175.3363 15.1916 -103.8454 138.025 145.9228 26.8857 -91.2438 -96.6884 144.2746 26.145 -71.0446 168.624 55.1669 165.4858 45.1544 -68.3027 47.8793 -72.4521 174.0908 -37.4126 81.8155 -159.0929 80.2731 -160.4988 -41.4072 -159.6589 -40.4308 78.6607 -45.7022 135.4066 73.8446 -105.0466 -172.4689 8.6399 -179.5984 0.4484 -0.6754 179.3714 179.4966 -0.9932 0.5674 -179.9225 0.212 -179.6719 -179.8339 0.2821 0.0021 179.6729 -179.5134 0.1574 -179.6032 0.3842 0.28 -179.7326 179.4986 -0.4888 -0.1707 179.8419 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2012.1704825030 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= 1.03D-06 NBF= 624 NBsUse= 623 1.00D-06 EigRej= 8.79D-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) 0.00186 0.00370 0.00423 0.00435 0.00556 0.00971 0.01120 0.01181 0.01575 0.01616 0.01731 0.02179 0.02222 0.02230 0.02237 0.02252 0.02271 0.02273 0.02279 0.02283 0.02434 0.02640 0.02644 0.03210 0.03726 0.03793 0.03955 0.04380 0.04582 0.04747 0.05006 0.05101 0.05210 0.05322 0.05389 0.05402 0.05615 0.05696 0.05737 0.05756 0.06438 0.06640 0.07100 0.07245 0.07588 0.07817 0.09307 0.09905 0.10079 0.10150 0.11708 0.13274 0.13441 0.13896 0.15139 0.15710 0.15923 0.16000 0.16000 0.16001 0.16001 0.16008 0.16024 0.16058 0.16132 0.16178 0.16919 0.17995 0.18476 0.19521 0.20485 0.21999 0.22561 0.23339 0.23397 0.23712 0.24430 0.24981 0.26345 0.27005 0.27729 0.28002 0.28695 0.28740 0.29410 0.29742 0.29862 0.30280 0.31897 0.33989 0.34179 0.34379 0.34411 0.34450 0.34502 0.34545 0.34549 0.34586 0.34695 0.34711 0.34866 0.34986 0.35064 0.35384 0.35564 0.35729 0.35772 0.35778 0.36130 0.36146 0.36888 0.39167 0.40792 0.43131 0.43348 0.43955 0.46846 0.47643 0.47969 0.49732 0.50117 0.53029 0.53947 0.58199 0.60708 0.64108 -5.35805528e-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 3.34487 2.73190 1.83640 2.57087 2.76691 2.53667 2.50079 2.51001 2.56683 2.97658 2.97603 2.90527 2.91844 2.89932 2.91412 2.93373 2.91820 2.06104 2.89213 2.06773 2.06673 2.06794 2.06475 2.05834 2.05477 2.86271 2.07251 2.06579 2.06390 2.06319 2.06923 2.06418 2.06797 2.06257 2.64587 2.64300 2.03836 2.63217 2.04907 2.63471 2.05046 2.62880 2.04666 2.62605 2.04683 2.03965 1.89271 2.11541 1.90713 2.26064 1.79929 1.79859 1.91648 1.81700 1.88909 1.83491 2.02214 1.97307 1.75754 2.00868 1.94540 1.93302 1.92019 1.89533 1.84028 2.07861 1.82580 1.93151 1.90165 1.87837 1.82802 1.90282 1.95094 1.92665 1.97551 1.87934 1.84428 1.91836 1.94504 1.92083 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0.00026 0.00030 0.00026 0.00029 0.00032 0.00028 0.00026 0.00030 0.00026 0.00003 0.00011 0.00008 -0.00002 0.00006 0.00003 -0.00001 0.00007 0.00004 -0.00022 -0.00025 -0.00021 -0.00025 -0.00029 -0.00024 -0.00021 -0.00024 -0.00019 -0.00022 -0.00026 -0.00031 -0.00035 -0.00024 -0.00028 0.00000 0.00002 0.00004 0.00006 -0.00001 -0.00000 -0.00004 -0.00004 -0.00000 -0.00002 -0.00002 -0.00004 0.00001 0.00001 0.00000 -0.00000 -0.00002 -0.00003 -0.00001 -0.00001 0.00002 0.00003 0.00003 0.00003 3.34491 2.73188 1.83639 2.57086 2.76697 2.53664 2.50078 2.50998 2.56681 2.97664 2.97603 2.90525 2.91844 2.89932 2.91414 2.93371 2.91823 2.06104 2.89208 2.06772 2.06673 2.06794 2.06474 2.05832 2.05476 2.86270 2.07250 2.06578 2.06389 2.06317 2.06921 2.06417 2.06796 2.06254 2.64587 2.64298 2.03837 2.63215 2.04907 2.63473 2.05046 2.62879 2.04665 2.62602 2.04682 2.03965 1.89268 2.11545 1.90713 2.26059 1.79927 1.79857 1.91647 1.81701 1.88907 1.83490 2.02213 1.97310 1.75753 2.00867 1.94536 1.93303 1.92024 1.89535 1.84030 2.07861 1.82579 1.93155 1.90165 1.87833 1.82800 1.90280 1.95094 1.92664 1.97550 1.87939 1.84425 1.91835 1.94504 1.92081 1.97061 1.86539 1.98089 1.87392 1.85990 1.90309 1.94798 1.89486 2.04487 1.85033 1.92178 1.88122 1.90829 1.84589 1.96547 1.95136 1.90363 1.89311 1.87030 1.87617 1.94837 1.90942 1.97421 1.87105 1.88098 1.87561 2.11677 2.10652 2.05980 1.92524 2.14399 2.21395 2.11886 2.09469 2.06963 2.12225 2.08730 2.07359 2.07563 2.10484 2.10272 2.07239 2.10583 2.10495 1.99453 2.12832 2.16033 2.08213 2.08369 2.11736 1.41525 -2.91103 -0.80753 3.13971 -0.00632 -1.02390 1.08053 3.10816 2.12312 -2.05564 -0.02801 0.00436 -3.13870 3.14103 -0.00203 0.00640 -3.13726 -0.00041 -3.14046 -0.00392 3.13978 1.32137 -0.75768 -2.92575 -0.62386 -2.70292 1.41220 -2.81561 1.38852 -0.77955 -1.73920 2.36328 0.26534 0.27595 -1.90475 2.28050 2.49790 0.31720 -1.78074 1.13299 -0.95489 -3.04817 -1.02755 -3.11544 1.07448 3.13622 1.04834 -1.04493 0.75087 -1.31117 2.89632 2.88388 0.82184 -1.25386 -1.30371 2.91743 0.84173 -1.23220 0.90455 2.97706 3.07234 -1.07409 0.99841 0.96194 3.09869 -1.11199 1.25952 -2.95562 -0.86552 -3.08936 -1.02132 1.06879 -0.97109 1.09695 -3.09613 0.18818 -1.88373 2.33476 2.45789 0.38598 -1.67872 -1.76331 2.44796 0.38326 -1.22679 2.95682 0.96790 2.92038 0.82080 -1.16812 0.84423 -1.25534 3.03892 -0.59565 1.47462 -2.72588 1.45012 -2.76279 -0.68011 -2.72512 -0.65484 1.42784 -0.89206 2.26476 1.19114 -1.93522 -3.09342 0.06341 -3.13857 0.00807 -0.01181 3.13483 3.13702 -0.01552 0.01017 3.14082 0.00328 -3.13753 3.13989 -0.00091 -0.00003 3.13618 -3.13076 0.00545 -3.13482 0.00738 0.00598 -3.13500 3.13324 -0.00897 -0.00297 3.13800 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000005 0.001335 0.000351 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.596866e-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 1.5343 1.5421 1.5525 1.5442 1.0907 1.5304 1.0942 1.0937 1.0943 1.0926 1.0892 1.0873 1.5149 1.0967 1.0932 1.0922 1.0918 1.095 1.0923 1.0943 1.0915 1.4001 1.3986 1.0787 1.3929 1.0843 1.3942 1.0851 1.3911 1.083 1.3896 1.0831 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 121.2038 109.2706 129.525 103.0918 103.0513 109.806 104.1063 108.2367 105.1324 115.8604 113.0487 100.6998 115.0891 111.4631 110.7541 110.0188 108.5945 105.4402 119.0957 104.6105 110.6677 108.9567 107.6225 104.7377 109.0236 111.7806 110.3888 113.1882 107.6784 105.6697 109.914 111.4425 110.0553 112.9067 106.8771 113.4968 107.3677 106.5666 109.0409 111.6119 108.5621 117.1651 106.0179 110.1097 107.787 109.3337 105.7591 112.6125 111.8068 109.0716 108.4662 107.1587 107.4964 111.6376 109.401 113.1133 107.2024 107.7701 107.4643 121.2855 120.6912 118.0177 110.3074 122.8433 126.8492 121.4015 120.0191 118.5788 121.5956 119.5939 118.8076 118.9257 120.5957 120.4786 118.7407 120.6535 120.605 114.2774 121.9447 123.7777 119.299 119.3871 121.3139 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 81.0973 -166.7799 -46.2601 179.8823 -0.3625 -58.6592 61.9183 178.0876 121.6404 -117.7821 -1.6128 0.2371 -179.8301 179.9656 -0.1015 0.3803 -179.757 -0.0039 -179.9334 -0.2456 179.8945 75.7032 -43.4183 -167.6407 -35.75 -154.8715 80.9061 -161.3267 79.5518 -44.6706 -99.6369 135.4212 15.2153 15.823 -109.119 130.6751 143.1315 18.1895 -102.0163 64.9134 -54.715 -174.6455 -58.8778 -178.5062 61.5632 179.6889 60.0605 -59.87 43.0171 -75.1307 165.9432 165.2307 47.0829 -71.8433 -74.7037 167.1484 48.2223 -70.6088 51.8179 170.5654 176.0219 -61.5514 57.1962 55.1089 177.5355 -63.7169 72.1537 -169.355 -49.6021 -177.0177 -58.5264 61.2265 -55.6524 62.839 -177.4081 10.767 -107.9469 133.757 140.8104 22.0964 -96.1997 -101.0454 140.2407 21.9446 -70.2919 169.4072 55.452 167.3261 47.0252 -66.93 48.3713 -71.9296 174.1152 -34.1157 84.5043 -156.1697 83.1 -158.28 -38.954 -156.1261 -37.506 81.82 -51.0985 129.7765 68.2649 -110.8601 -177.2262 3.6488 -179.8268 0.4615 -0.6791 179.6092 179.7384 -0.8892 0.5854 179.9578 0.188 -179.7658 179.9038 -0.0501 -0.0024 179.6896 -179.3795 0.3124 -179.6108 0.4248 0.3431 -179.6213 179.5202 -0.5154 -0.1719 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0572654745 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 7.214434 0.000000 7.083595 2.952238 0.000000 7.415282 2.840632 1.335651 0.000000 8.505431 4.841223 2.171092 2.233049 0.000000 7.158542 1.415507 2.501150 3.033043 4.550218 0.000000 8.664851 2.451502 3.104380 3.648086 4.696166 1.565653 0.000000 6.860962 2.364096 3.885065 4.505057 6.002352 1.568604 2.480012 0.000000 9.216773 2.961844 4.532279 4.960911 6.211168 2.394646 1.534183 2.424362 0.000000 8.312735 3.255316 4.865068 5.484808 6.809770 2.481822 2.408032 1.538932 1.518945 0.000000 6.360824 2.403297 1.449275 2.429137 3.584761 1.535091 2.616789 2.578663 3.793450 3.733590 0.000000 6.032032 3.627839 4.358310 5.230042 6.447527 2.674369 3.616165 1.532570 3.717601 2.530414 2.914087 0.000000 9.591662 2.877501 3.243215 3.349729 4.248350 2.612933 1.526116 3.844748 2.515254 3.777414 3.406569 5.059909 0.000000 8.987280 3.786755 3.398202 4.327602 4.706572 2.561772 1.532387 3.182142 2.502679 2.980626 2.954064 3.765147 2.483118 0.000000 4.524603 4.000838 4.464288 5.232792 6.511047 3.364133 4.660118 2.585509 4.974065 3.902953 3.104019 1.507453 5.943277 4.897165 0.000000 7.783831 4.234201 1.333070 2.179199 1.313555 3.633053 3.866326 4.959798 5.384835 5.791158 2.512541 5.255782 3.827240 3.703179 5.386039 0.000000 3.987647 3.999504 5.029169 5.486191 7.086782 3.849224 5.299531 3.086507 5.472147 4.453964 3.785620 2.529974 6.444449 5.861410 1.393609 6.115495 0.000000 3.988601 4.994548 4.657924 5.566246 6.454697 4.238420 5.456953 3.752946 6.009269 5.014267 3.493532 2.522012 6.681680 5.396227 1.392341 5.309758 2.385965 0.000000 2.701689 4.967750 5.679393 6.019718 7.557850 4.970963 6.488563 4.421548 6.784955 5.829744 4.632449 3.810161 7.520787 7.031976 2.424986 6.692899 1.385859 2.768174 0.000000 2.702381 5.808688 5.353377 6.096397 6.965877 5.283537 6.621577 4.916517 7.231376 6.274156 4.397771 3.806806 7.729655 6.648134 2.426378 5.961510 2.770270 1.387453 2.408158 0.000000 8.251210 4.092901 2.071987 1.310748 1.344559 4.193347 4.518065 5.705275 5.925800 6.584482 3.466184 6.364297 3.930561 4.959876 6.365091 2.076601 6.695832 6.522137 7.139948 6.978731 0.000000 1.733904 5.783941 5.815006 6.297138 7.491427 5.581049 7.059727 5.174516 7.554709 6.605545 4.884023 4.298143 8.094100 7.362657 2.790731 6.612190 2.391017 2.390120 1.385814 1.384787 7.264991 0.000000 6.597501 2.238712 4.394561 4.754882 6.533030 2.128862 3.211754 1.091754 2.951767 2.141862 3.163009 2.131651 4.363908 4.173196 2.726979 5.602901 2.694842 4.059671 3.993781 5.027361 6.034773 4.987774 0.000000 9.401472 2.729200 4.869389 5.015829 6.525153 2.722278 2.164069 2.830971 1.093791 2.158373 4.232094 4.298753 2.667035 3.447180 5.392665 5.848328 5.628507 6.540499 6.890343 7.662389 6.021783 7.801697 2.969144 0.000000 10.220728 4.002609 5.298149 5.766629 6.771891 3.387512 2.194533 3.394647 1.092354 2.193944 4.670317 4.521256 2.872512 2.691082 5.881096 5.977555 6.470126 6.852548 7.805076 8.130042 6.599634 8.537072 3.975257 1.758401 0.000000 8.591450 4.140019 5.213898 6.034330 7.070188 3.100811 2.828815 2.179869 2.158665 1.093587 4.064855 2.568380 4.266720 2.809595 4.070658 5.955024 4.882345 4.987484 6.247737 6.332864 7.045707 6.858609 2.992602 3.046785 2.435047 0.000000 8.600123 3.814675 5.816272 6.325673 7.803284 3.346385 3.377019 2.187547 2.191628 1.091103 4.650213 3.052822 4.609974 4.044799 4.316725 6.815215 4.633791 5.545354 6.004045 6.740617 7.479763 6.922860 2.318418 2.436901 2.699121 1.748985 0.000000 5.318046 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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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3855456 0.1644216 0.1312781 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= 643 641 642 643 643 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 1996.2204967491 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 -0.0571602848 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 2001.0260451194 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 -0.0567179274 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 2000.1131364799 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 -0.0573197150 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 1997.8841570240 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 -0.0572054011 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 2003.5574623929 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 -0.0576831428 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 2001.1921092439 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 -0.0574413034 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 2001.1000508369 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 -0.0573945275 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 2001.4766316874 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 -0.0574606196 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 2001.4098705954 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 -0.0574556388 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 2001.3371276623 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 -0.0574529381 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 2001.3372948294 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 -0.0574536393 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 -1360.46621423850 -1360.71272206874 -0.246507830239 -1361.04282959532 -0.330107526576 -1361.05934837497 -0.016518779652 -1361.07058746602 -0.011239091046 -1361.07109871532 -0.000511249305 -1361.07115058521 -0.000051869887 -1361.07115329310 -0.000002707892 -1361.07115357749 -0.000000284393 -1361.07115362125 -0.000000043758 -1361.07115362342 -0.000000002164 -1361.07115362371 -0.000000000289 -1361.07115362384 -0.000000000133 -1361.07115362366 0.000000000178 -1361.07115362373 -0.000000000072 -1361.07115362 15 1.356568893510e+03 -7.212017628443e+03 2.482269885253e+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. -5.56627346e-01 -1.51228627e+00 1.44707711e+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 0.015149480 -0.001967804 0.002751146 0.000757710 -0.004955862 0.014017069 0.000016331 0.010485631 -0.004309014 0.000165522 -0.001811562 0.019003499 -0.000347639 -0.012465688 -0.009431133 0.001653943 0.006026750 -0.010949701 -0.003360389 -0.002236446 -0.001307492 0.001315600 0.003358400 0.003049271 -0.005373118 0.001398205 0.002711855 -0.002529539 0.004940834 0.000772400 0.004067734 0.006638910 -0.001326824 -0.000440816 0.002609056 -0.002665277 -0.001714579 -0.004985682 0.000366376 -0.000098581 0.000987020 -0.007203237 -0.001494811 0.001123146 -0.000716241 0.000083199 0.009688122 -0.013718420 -0.002714451 0.000874806 0.003916124 -0.001398707 0.000297953 -0.004332177 0.000780573 -0.000146335 0.005073654 0.002629708 -0.000198207 -0.004688808 -0.000067040 -0.016164499 0.006077172 -0.007727176 0.000900033 -0.001450369 -0.000199968 -0.001330259 -0.000672625 0.000686735 -0.000847654 0.000699463 -0.000797124 -0.000300251 -0.001043623 0.000307483 -0.000077503 -0.000854132 -0.000167519 0.000674924 0.001248652 -0.000767568 -0.000282601 0.001384884 -0.000833433 0.000113585 0.000745928 -0.000147382 0.001112832 0.001035722 -0.000308121 -0.000940726 -0.000247889 0.001887339 -0.000231818 -0.000876850 0.001097300 0.000344508 0.001559040 -0.001819812 0.000895991 -0.000741749 0.001120165 -0.001291365 0.000355925 -0.001835477 -0.000138767 0.000339837 0.000993292 0.000637089 0.001114814 0.001203556 -0.002639934 -0.000411454 -0.000326962 0.000645691 0.000390399 -0.000626456 -0.000084690 0.000541014 -0.000747803 -0.000032668 -0.000937786 0.001003385 -0.000082506 0.000793836 0.001161529 -0.000125850 -0.000508047 -0.000236113 -0.000414810 0.000444767 0.019003499 0.004286667 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1361.07489319504 -1361.07489555366 -0.000002358625 -1361.07489555010 0.000000003561 -1361.07489558012 -0.000000030016 -1361.07489558048 -0.000000000359 -1361.07489558102 -0.000000000543 -1361.07489558102 -0.000000000000 -1361.07489558081 0.000000000216 -1361.07489558090 -0.000000000100 -1361.07489558 9 1.355961452429e+03 -7.189823401963e+03 2.471512376383e+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) PT125330.400S Tue Jul 27 01:14:08 2021 -4.51406239e-01 -1.51575782e+00 1.47238190e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1361.0748956 3.833E-9 1.015E-5 -4.5579837,-3.0438369,7.6018205,-5.162635,0.1903865,-5.2651124 C01 [X(C17H22Cl1N3O1)] -1.0939205 1.5114168 -1.0900252 0.000010341 -0.000002707 0.000002704 0.000001412 0.000010552 0.000000728 -0.000017420 -0.000027068 -0.000021261 -0.000013407 -0.000017030 -0.000023978 -0.000030784 0.000021081 0.000021309 0.000013559 -0.000000703 0.000003823 -0.000010436 0.000001651 0.000004197 -0.000017575 -0.000010094 0.000000352 0.000003366 0.000004938 0.000002566 -0.000003719 -0.000003468 0.000004096 0.000009416 0.000018360 0.000002357 0.000009774 0.000009824 -0.000003971 0.000000593 -0.000005118 -0.000001024 0.000006629 0.000009489 -0.000008139 0.000003896 -0.000002158 -0.000018604 0.000024653 -0.000023392 0.000041527 0.000008557 0.000001185 0.000001258 -0.000006811 -0.000002782 0.000010549 0.000000170 -0.000000685 0.000006836 0.000020622 -0.000003858 0.000005628 0.000030268 0.000021314 -0.000010881 -0.000028695 0.000001839 -0.000016202 0.000000802 0.000003242 -0.000001143 0.000003703 0.000002602 -0.000001960 0.000001147 0.000002802 0.000000731 0.000002428 -0.000001686 -0.000003113 0.000001363 0.000002185 -0.000005203 -0.000004671 -0.000000640 0.000003374 -0.000005825 -0.000008242 0.000001214 0.000001857 -0.000004793 0.000001160 -0.000000386 0.000002011 0.000002244 -0.000001577 0.000000746 0.000002625 -0.000001853 0.000006009 -0.000002466 0.000003946 0.000002659 0.000001428 -0.000002625 -0.000001899 0.000004735 0.000003566 0.000001624 -0.000001442 -0.000005144 -0.000008939 -0.000000948 -0.000003399 0.000006386 -0.000004007 -0.000003194 0.000000886 0.000000353 -0.000003498 0.000000947 -0.000003730 0.000000300 -0.000002523 0.000000333 0.000002485 -0.000000146 -0.000004586 -0.000000192 -0.000003523 0.000002355 -0.000003641 -0.000000877 0.000004177 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-BELVIS3 PAULAPLA Optimization metconazole_trans CONF5 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 CONF5 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/CONF5/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 1.5343 1.5421 1.5525 1.5442 1.0907 1.5304 1.0942 1.0937 1.0943 1.0926 1.0892 1.0873 1.5149 1.0967 1.0932 1.0922 1.0918 1.095 1.0923 1.0943 1.0915 1.4001 1.3986 1.0787 1.3929 1.0843 1.3942 1.0851 1.3911 1.083 1.3896 1.0831 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 121.2038 109.2706 129.525 103.0918 103.0513 109.806 104.1063 108.2367 105.1324 115.8604 113.0487 100.6998 115.0891 111.4631 110.7541 110.0188 108.5945 105.4402 119.0957 104.6105 110.6677 108.9567 107.6225 104.7377 109.0236 111.7806 110.3888 113.1882 107.6784 105.6697 109.914 111.4425 110.0553 112.9067 106.8771 113.4968 107.3677 106.5666 109.0409 111.6119 108.5621 117.1651 106.0179 110.1097 107.787 109.3337 105.7591 112.6125 111.8068 109.0716 108.4662 107.1587 107.4964 111.6376 109.401 113.1133 107.2024 107.7701 107.4643 121.2855 120.6912 118.0177 110.3074 122.8433 126.8492 121.4015 120.0191 118.5788 121.5956 119.5939 118.8076 118.9257 120.5957 120.4786 118.7407 120.6535 120.605 114.2774 121.9447 123.7777 119.299 119.3871 121.3139 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 81.0973 -166.7799 -46.2601 179.8823 -0.3625 -58.6592 61.9183 178.0876 121.6404 -117.7821 -1.6128 0.2371 -179.8301 179.9656 -0.1015 0.3803 -179.757 -0.0039 -179.9334 -0.2456 179.8945 75.7032 -43.4183 -167.6407 -35.75 -154.8715 80.9061 -161.3267 79.5518 -44.6706 -99.6369 135.4212 15.2153 15.823 -109.119 130.6751 143.1315 18.1895 -102.0163 64.9134 -54.715 -174.6455 -58.8778 -178.5062 61.5632 179.6889 60.0605 -59.87 43.0171 -75.1307 165.9432 165.2307 47.0829 -71.8433 -74.7037 167.1484 48.2223 -70.6088 51.8179 170.5654 176.0219 -61.5514 57.1962 55.1089 177.5355 -63.7169 72.1537 -169.355 -49.6021 -177.0177 -58.5264 61.2265 -55.6524 62.839 -177.4081 10.767 -107.9469 133.757 140.8104 22.0964 -96.1997 -101.0454 140.2407 21.9446 -70.2919 169.4072 55.452 167.3261 47.0252 -66.93 48.3713 -71.9296 174.1152 -34.1157 84.5043 -156.1697 83.1 -158.28 -38.954 -156.1261 -37.506 81.82 -51.0985 129.7765 68.2649 -110.8601 -177.2262 3.6488 -179.8268 0.4615 -0.6791 179.6092 179.7384 -0.8892 0.5854 179.9578 0.188 -179.7658 179.9038 -0.0501 -0.0024 179.6896 -179.3795 0.3124 -179.6108 0.4248 0.3431 -179.6213 179.5202 -0.5154 -0.1719 179.7925 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 0.00304 0.00347 0.00477 0.00530 0.00628 0.00842 0.01019 0.01110 0.01525 0.01712 0.01744 0.01819 0.02050 0.02069 0.02214 0.02357 0.02519 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 0.04984 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 0.11255 0.11504 0.11715 0.11773 0.11875 0.12286 0.12569 0.12822 0.13114 0.14207 0.14718 0.15079 0.15093 0.15270 0.16000 0.17775 0.17924 0.18847 0.19174 0.19280 0.19452 0.20033 0.20842 0.22095 0.22570 0.23219 0.23885 0.24095 0.24758 0.25408 0.25823 0.26060 0.26851 0.27712 0.27846 0.29099 0.29832 0.30500 0.31284 0.32378 0.32566 0.32816 0.32924 0.33098 0.33361 0.33447 0.33575 0.33631 0.33746 0.33932 0.34153 0.34255 0.34505 0.34914 0.35316 0.35420 0.35771 0.35923 0.36056 0.36911 0.37126 0.37256 0.38232 0.40842 0.40876 0.41946 0.44478 0.46129 0.46275 0.46785 0.49380 0.50220 0.51842 0.56746 Angle between quadratic step and forces= 77.05 degrees. 1 2 0.00055013 0.00000016 0.00000009 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 3.34487 2.73190 1.83640 2.57087 2.76691 2.53667 2.50079 2.51001 2.56683 2.97658 2.97603 2.90527 2.91844 2.89932 2.91412 2.93373 2.91820 2.06104 2.89213 2.06773 2.06673 2.06794 2.06475 2.05834 2.05477 2.86271 2.07251 2.06579 2.06390 2.06319 2.06923 2.06418 2.06797 2.06257 2.64587 2.64300 2.03836 2.63217 2.04907 2.63471 2.05046 2.62880 2.04666 2.62605 2.04683 2.03965 1.89271 2.11541 1.90713 2.26064 1.79929 1.79859 1.91648 1.81700 1.88909 1.83491 2.02214 1.97307 1.75754 2.00868 1.94540 1.93302 1.92019 1.89533 1.84028 2.07861 1.82580 1.93151 1.90165 1.87837 1.82802 1.90282 1.95094 1.92665 1.97551 1.87934 1.84428 1.91836 1.94504 1.92083 1.97059 1.86536 1.98089 1.87392 1.85994 1.90312 1.94799 1.89477 2.04492 1.85036 1.92178 1.88124 1.90823 1.84585 1.96546 1.95140 1.90366 1.89309 1.87027 1.87617 1.94844 1.90941 1.97420 1.87103 1.88094 1.87561 2.11683 2.10646 2.05980 1.92523 2.14402 2.21394 2.11886 2.09473 2.06959 2.12224 2.08731 2.07358 2.07565 2.10479 2.10275 2.07242 2.10580 2.10495 1.99452 2.12834 2.16033 2.08216 2.08370 2.11733 1.41542 -2.91086 -0.80739 3.13954 -0.00633 -1.02380 1.08068 3.10821 2.12303 -2.05568 -0.02815 0.00414 -3.13863 3.14099 -0.00177 0.00664 -3.13735 -0.00007 -3.14043 -0.00429 3.13975 1.32127 -0.75779 -2.92588 -0.62395 -2.70302 1.41208 -2.81568 1.38844 -0.77965 -1.73899 2.36355 0.26556 0.27616 -1.90449 2.28071 2.49812 0.31747 -1.78052 1.13295 -0.95496 -3.04814 -1.02761 -3.11552 1.07448 3.13616 1.04825 -1.04493 0.75079 -1.31128 2.89625 2.88382 0.82175 -1.25390 -1.30383 2.91729 0.84164 -1.23236 0.90439 2.97693 3.07216 -1.07427 0.99826 0.96183 3.09858 -1.11207 1.25932 -2.95580 -0.86572 -3.08954 -1.02148 1.06860 -0.97132 1.09675 -3.09636 0.18792 -1.88403 2.33450 2.45760 0.38565 -1.67900 -1.76357 2.44766 0.38300 -1.22683 2.95671 0.96782 2.92039 0.82074 -1.16815 0.84424 -1.25541 3.03888 -0.59543 1.47488 -2.72567 1.45037 -2.76251 -0.67987 -2.72491 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-0.65495 1.42772 -0.89250 2.26436 1.19066 -1.93567 -3.09388 0.06297 -3.13857 0.00804 -0.01184 3.13477 3.13702 -0.01552 0.01021 3.14084 0.00329 -3.13753 3.13993 -0.00088 -0.00005 3.13617 -3.13077 0.00544 -3.13484 0.00739 0.00598 -3.13497 3.13326 -0.00898 -0.00296 3.13799 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000005 0.002768 0.000550 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.840892e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 646 A 624 A 624 985 646 85 85 2001.3372948294 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 -0.0574536393 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 7.413845 0.000000 7.048833 2.957735 0.000000 7.495618 2.840274 1.360446 0.000000 8.501860 4.835266 2.191735 2.252648 0.000000 7.214673 1.445658 2.510461 3.061797 4.555459 0.000000 8.689087 2.472675 3.119404 3.679336 4.674111 1.575138 0.000000 6.926848 2.383238 3.910235 4.536659 6.031658 1.574847 2.501264 0.000000 9.307473 2.943465 4.546106 4.964335 6.184451 2.401962 1.544369 2.456798 0.000000 8.394149 3.222653 4.912990 5.511228 6.845803 2.488393 2.435139 1.552462 1.530447 0.000000 6.312265 2.417560 1.464187 2.461432 3.622440 1.537401 2.637646 2.596071 3.822025 3.786331 0.000000 6.080195 3.695133 4.415016 5.311808 6.517960 2.688868 3.601077 1.544246 3.723413 2.546985 2.960805 0.000000 9.628833 2.899891 3.204571 3.333064 4.134880 2.623823 1.534253 3.875502 2.533432 3.806980 3.396451 5.057587 0.000000 8.898286 3.825707 3.468577 4.418529 4.755099 2.576170 1.542089 3.191581 2.528570 3.036124 3.007587 3.702746 2.498165 0.000000 4.565332 4.123312 4.483332 5.315545 6.557636 3.386642 4.650256 2.610679 5.006034 3.936503 3.097300 1.514880 5.947950 4.808146 0.000000 7.708257 4.233429 1.342348 2.204112 1.328241 3.631105 3.846534 4.986341 5.377193 5.843977 2.539178 5.310771 3.727203 3.745885 5.392580 0.000000 4.027815 4.213776 5.086160 5.619659 7.178431 3.946084 5.385799 3.152691 5.592996 4.523645 3.803810 2.541290 6.565983 5.857289 1.400134 6.157913 0.000000 4.027467 5.066754 4.599293 5.590934 6.423896 4.195078 5.355709 3.749084 5.973003 5.023647 3.420734 2.532555 6.574678 5.200783 1.398615 5.226976 2.399219 0.000000 2.734610 5.189495 5.704972 6.143116 7.625323 5.056490 6.562817 4.483167 6.904250 5.901593 4.619047 3.827612 7.631246 7.004749 2.435725 6.697351 1.392883 2.783277 0.000000 2.734616 5.912809 5.274153 6.119651 6.915029 5.258017 6.540630 4.927705 7.221073 6.299145 4.309096 3.824216 7.641598 6.462697 2.437885 5.846627 2.787235 1.394231 2.423979 0.000000 8.335099 4.088799 2.101835 1.323363 1.358308 4.214704 4.523276 5.738661 5.906260 6.608332 3.508393 6.449569 3.862625 5.035951 6.451362 2.103347 6.836057 6.546203 7.272263 7.000627 0.000000 1.770030 5.946119 5.773405 6.363290 7.488150 5.604647 7.050591 5.205099 7.605710 6.649694 4.817866 4.310187 8.099818 7.247768 2.795332 6.540374 2.397845 2.395468 1.391100 1.389646 7.336568 0.000000 6.678461 2.252564 4.369720 4.738049 6.520804 2.129837 3.260440 1.090657 3.033283 2.167893 3.122260 2.143367 4.429774 4.197654 2.760499 5.585028 2.776282 4.070884 4.070615 5.054631 6.025402 5.033771 0.000000 9.574946 2.693528 4.841832 4.965872 6.439097 2.730425 2.164249 2.889856 1.094196 2.169415 4.238654 4.349480 2.661546 3.462897 5.486370 5.793088 5.829438 6.562942 7.096079 7.718462 5.939316 7.931222 3.098654 0.000000 10.277127 3.990984 5.318108 5.780390 6.745392 3.392042 2.198778 3.414601 1.093668 2.203747 4.700108 4.495407 2.898446 2.703868 5.878785 5.970566 6.562527 6.773835 7.896567 8.077129 6.585985 8.553074 4.052613 1.766403 0.000000 8.622653 4.139526 5.329741 6.127415 7.186949 3.134006 2.876953 2.182878 2.165279 1.094309 4.173025 2.548227 4.320331 2.899757 4.059738 6.086415 4.886265 4.969221 6.256292 6.324002 7.144230 6.853344 2.991723 3.049190 2.426165 0.000000 8.727993 3.728891 5.829588 6.298641 7.802714 3.331132 3.392599 2.200942 2.199507 1.092620 4.677540 3.110293 4.620886 4.105289 4.393512 6.842461 4.726532 5.617431 6.104638 6.826643 7.451999 7.013476 2.338964 2.433245 2.725880 1.756582 0.000000 5.325398 2.609963 2.069390 2.741652 4.148502 2.154680 3.555603 2.822675 4.535161 4.260881 1.089224 2.981702 4.315037 4.033450 2.611528 3.185106 3.035534 2.941047 3.662332 3.587123 3.871980 3.886136 3.030324 4.825001 5.503717 4.718719 4.997044 0.000000 6.324842 3.374104 2.057678 3.318133 3.908096 2.185707 2.925163 2.859455 4.103065 3.912146 1.087337 2.747133 3.865343 2.719428 2.954642 2.628682 3.993445 2.966888 4.810687 3.993822 4.145266 4.791884 3.615114 4.748429 4.835671 4.007147 4.884773 1.767130 0.000000 6.500336 4.444291 5.487935 6.340177 7.591340 3.561293 4.300105 2.126540 4.054655 2.620817 4.037450 1.096727 5.802374 4.384976 2.124317 6.383689 2.870149 3.162992 4.165857 4.376663 7.501915 4.760225 2.500314 4.659271 4.707800 2.454997 2.856925 4.027650 3.816270 0.000000 6.520288 4.199896 4.311066 5.404945 6.245071 2.925631 3.494102 2.177275 3.824951 2.843637 2.967558 1.093168 4.956599 3.138896 2.141587 4.964508 3.426602 2.597282 4.576947 3.990126 6.398857 4.781110 3.053015 4.652573 4.423379 2.497741 3.618912 3.253802 2.385571 1.746155 0.000000 9.498820 3.334717 2.634700 2.777513 3.123165 2.995291 2.198940 4.435031 3.502045 4.619956 3.256631 5.432503 1.092168 2.729355 6.141583 2.862254 6.816083 6.562050 7.754196 7.532443 3.014020 8.062212 5.026221 3.709685 3.869520 5.043638 5.517716 4.203166 3.675177 6.301125 5.224583 0.000000 9.709545 2.543995 3.523722 3.249604 4.474104 2.841654 2.188712 4.074138 2.811407 4.079453 3.747857 5.429250 1.091792 3.469381 6.219333 4.250990 6.614918 6.974671 7.637454 7.956999 3.866566 8.237277 4.367511 2.494848 3.317936 4.806389 4.709531 4.478936 4.447743 6.142820 5.532458 1.772069 0.000000 10.639590 3.879319 4.195770 4.357179 4.861727 3.545685 2.156571 4.590557 2.736307 4.175578 4.379839 5.747957 1.094988 2.747726 6.788643 4.521296 7.473026 7.416092 8.599881 8.552626 4.719948 9.072111 5.201857 2.904494 2.670411 4.553730 4.933128 5.343210 4.701996 6.385181 5.553226 1.759961 1.763477 0.000000 8.739954 4.149691 2.932598 4.001032 3.897785 2.936669 2.193951 3.837113 3.492504 3.999694 2.828531 4.185653 2.721068 1.092315 5.028930 2.873252 6.119044 5.168447 7.120691 6.316582 4.407132 7.188152 4.807928 4.314209 3.725259 3.889912 5.085464 3.893982 2.421457 5.013980 3.533667 2.495413 3.732809 3.074925 0.000000 9.972208 4.628895 4.398340 5.243582 5.396949 3.514033 2.167189 4.028267 2.744580 3.487486 4.078907 4.585721 2.746783 1.094322 5.802173 4.526753 6.853146 6.209301 8.043298 7.499023 5.727915 8.308321 5.011433 3.676168 2.468741 3.223425 4.459632 5.114203 3.796045 5.116368 3.988506 3.069833 3.762257 2.541576 1.760039 0.000000 8.419841 4.175272 3.938750 5.025078 5.438674 2.781340 2.211508 2.883612 2.820836 2.754308 3.126831 2.990387 3.476971 1.091466 4.180737 4.277377 5.349319 4.537838 6.524238 5.872762 5.755754 6.727052 3.969256 3.858294 3.031354 2.314224 3.809317 4.007655 2.587035 3.570714 2.254395 3.746500 4.351757 3.765837 1.764137 1.762315 0.000000 7.601488 0.971781 2.498408 2.018847 4.117574 1.980715 2.802279 3.238911 3.579237 4.079155 2.472331 4.431459 2.772697 4.089965 4.711376 3.732080 4.809091 5.474652 5.620069 6.207725 3.224596 6.253754 3.182180 3.308895 4.541976 4.935675 4.654641 2.693110 3.515619 5.277227 4.821126 2.946092 2.314223 3.820773 4.194366 4.879719 4.603708 0.000000 7.773349 4.890932 2.129776 3.231886 2.155493 4.009797 4.100676 5.169978 5.608367 5.953694 2.867877 5.241268 4.209505 3.583106 5.365900 1.078654 6.321972 5.009165 6.878450 5.684939 3.160242 6.577984 5.909880 6.198551 6.099401 6.001363 7.004627 3.564956 2.518509 6.280580 4.694705 3.404550 4.920100 4.872104 2.578854 4.320814 3.958856 4.547262 0.000000 4.870206 3.917927 5.424171 5.795518 7.570459 3.897616 5.293837 2.943707 5.248602 4.164094 4.144158 2.752389 6.446657 5.984593 2.157591 6.611477 1.084322 3.388550 2.135619 3.871437 7.081978 3.374485 2.244739 5.328417 6.234031 4.688369 4.152170 3.471617 4.501652 2.878441 3.800187 6.844792 6.365374 7.317602 6.394846 6.914370 5.543343 4.628135 6.877504 0.000000 4.874413 5.424642 4.571100 5.736788 6.231550 4.328664 5.228840 3.996260 5.941979 5.079885 3.485977 2.731456 6.452273 4.766954 2.152299 4.964843 3.386713 1.085059 3.868276 2.139907 6.564852 3.374781 4.565716 6.674156 6.617243 4.834547 5.801599 3.314823 2.723403 3.379440 2.337013 6.374684 7.009298 7.202959 4.646720 5.713404 4.036060 5.793896 4.537843 4.292864 0.000000 2.872211 5.624889 6.418067 6.669027 8.302348 5.734395 7.272518 5.163348 7.520556 6.540403 5.412215 4.696402 8.264661 7.864513 3.416706 7.475818 2.156096 3.866319 1.083045 3.403933 7.810816 2.153256 4.558434 7.577343 8.543550 6.998273 6.611044 4.412438 5.738154 4.941014 5.538464 8.425852 8.144362 9.250317 8.015863 8.893069 7.438195 6.036002 7.756725 2.462913 4.951309 0.000000 2.875117 6.770726 5.724478 6.627641 7.111379 6.044541 7.234109 5.835523 8.028203 7.165653 4.935335 4.689930 8.278468 6.990505 3.418433 6.076858 3.870371 2.157994 3.405104 1.083135 7.354499 2.153350 6.056250 8.586022 8.835145 7.103369 7.760884 4.298972 4.488794 5.253144 4.663071 8.058044 8.666751 9.169145 6.712351 8.002621 6.401112 6.979863 5.791788 4.954558 2.469398 4.297753 0.000000 9.004860 4.696977 3.142187 2.104220 2.154101 5.062567 5.331584 6.588173 6.622564 7.418839 4.493069 7.397725 4.470913 5.964897 7.373190 3.146568 7.633785 7.514788 8.004935 7.893237 1.079336 8.117516 6.771168 6.514772 7.284505 8.029191 8.198447 4.768586 5.197990 8.430569 7.412376 3.667556 4.279355 5.250948 5.378903 6.582771 6.742016 3.753162 4.174853 7.810733 7.592958 8.441696 8.250015 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3855456 0.1644216 0.1312781 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 -1361.07489558102 -1361.07489558 1 1.355961452176e+03 -7.189823401982e+03 2.471512376655e+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= 3.34D+01 1.15D+00. 132 vectors produced by pass 2 Test12= 4.57D-14 1.00D-09 XBig12= 2.87D-01 5.17D-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. 116 vectors produced by pass 5 Test12= 4.57D-14 1.00D-09 XBig12= 5.95D-09 7.41D-06. 35 vectors produced by pass 6 Test12= 4.57D-14 1.00D-09 XBig12= 8.16D-12 2.29D-07. 3 vectors produced by pass 7 Test12= 4.57D-14 1.00D-09 XBig12= 9.64D-15 8.75D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 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. 325.537 23.320 305.919 -11.488 10.636 298.137 338.062 24.472 328.585 -15.633 16.117 352.067 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT126206.700S Tue Jul 27 03:39:06 2021 -4.51406375e-01 -1.51575795e+00 1.47238198e+00 3.25537188e+02 2.33196629e+01 3.05919317e+02 -1.14879226e+01 1.06360801e+01 2.98137258e+02 -7.1331 0.0018 0.0018 0.0020 4.2631 15.6000 22.2674 35.6787 47.3888 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 21.8983 35.5779 47.2220 80.0712 86.5389 108.5264 126.1845 134.7678 182.3827 208.4728 232.1640 244.0327 260.8006 279.0462 296.5249 309.8282 314.5705 326.0304 343.4587 366.8260 381.7403 401.6906 408.9824 418.9882 445.3953 452.1965 483.6089 518.1305 526.4445 579.5663 583.4997 631.7613 645.1622 655.1414 665.8836 683.5698 693.7905 727.7791 751.1534 803.2608 815.5578 834.2149 844.8088 874.4584 878.1579 904.5600 906.8860 923.4324 927.1839 955.9806 958.7975 961.8168 972.3440 985.0649 992.0871 1012.8126 1023.7855 1025.6413 1035.9233 1050.3371 1082.6500 1093.2510 1101.8105 1118.3438 1140.0007 1151.4036 1155.4578 1201.7064 1206.9637 1216.9309 1221.6734 1231.1779 1232.4114 1239.0628 1257.5078 1273.9470 1294.7696 1299.5653 1321.1012 1330.0857 1332.5497 1345.8631 1348.0528 1361.2327 1376.9003 1382.6254 1394.0674 1412.5476 1422.7329 1430.4649 1440.3361 1475.4497 1481.9902 1488.6977 1489.8924 1493.7169 1500.0758 1502.8834 1511.0839 1515.9353 1516.9718 1534.6666 1610.7488 1628.1742 3014.9144 3027.8061 3031.1291 3032.2487 3038.6436 3062.1071 3071.2903 3078.2158 3085.2798 3087.8655 3093.6760 3100.5143 3111.2520 3117.6045 3164.7563 3166.3958 3173.8129 3195.2936 3196.8963 3250.1619 3260.0843 3647.4459 6.6464 5.8972 3.6535 5.8040 4.8158 4.4257 5.4098 4.8440 5.7623 3.0674 2.1484 2.3794 3.9816 1.9024 1.9016 2.2455 2.5700 4.9070 2.7013 3.0883 2.5500 3.3424 2.4334 2.9143 3.5987 2.8986 2.7753 2.0254 2.0010 2.3100 1.9919 2.8370 6.2296 3.7604 5.0652 3.2919 3.8589 3.5553 4.4779 2.0382 2.2789 1.2853 2.2349 1.7476 2.0401 1.4166 1.7844 1.8534 2.1317 1.7535 6.1735 1.4306 1.7349 1.3700 2.0268 2.0757 1.8909 3.3789 3.6781 2.4488 2.2792 2.9060 2.3100 1.9693 1.7468 1.9096 1.8638 1.6360 1.2112 1.7593 2.8043 2.0149 1.8481 2.5538 1.8269 1.9162 2.1990 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AuxInfo=1/0/N:13,14,17,18,19,20,10,9,12,11,21,16,15,8,22,7,6,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,19.2,20.2/rA:44ClONN2N2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s3s6;s8;s7;s7;s12;s3s5;s15;s15;s17;s18;s4s5;s1s19s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s2;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 27-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 126 C1[X(C17H22ClN3O)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.6543999999998 AuxInfo=1/0/N:13,14,17,18,19,20,10,9,12,11,21,16,15,8,22,7,6,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,19.2,20.2/rA:44ClONN2N2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s3s6;s8;s7;s7;s12;s3s5;s15;s15;s17;s18;s4s5;s1s19s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s2;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/metconazole_trans/octanol/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction metconazole_trans CONF5 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 2001.3372948294 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 -0.0574536393 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 7.413845 0.000000 7.048833 2.957735 0.000000 7.495618 2.840274 1.360446 0.000000 8.501860 4.835266 2.191735 2.252648 0.000000 7.214673 1.445658 2.510461 3.061797 4.555459 0.000000 8.689087 2.472675 3.119404 3.679336 4.674111 1.575138 0.000000 6.926848 2.383238 3.910235 4.536659 6.031658 1.574847 2.501264 0.000000 9.307473 2.943465 4.546106 4.964335 6.184451 2.401962 1.544369 2.456798 0.000000 8.394149 3.222653 4.912990 5.511228 6.845803 2.488393 2.435139 1.552462 1.530447 0.000000 6.312265 2.417560 1.464187 2.461432 3.622440 1.537401 2.637646 2.596071 3.822025 3.786331 0.000000 6.080195 3.695133 4.415016 5.311808 6.517960 2.688868 3.601077 1.544246 3.723413 2.546985 2.960805 0.000000 9.628833 2.899891 3.204571 3.333064 4.134880 2.623823 1.534253 3.875502 2.533432 3.806980 3.396451 5.057587 0.000000 8.898286 3.825707 3.468577 4.418529 4.755099 2.576170 1.542089 3.191581 2.528570 3.036124 3.007587 3.702746 2.498165 0.000000 4.565332 4.123312 4.483332 5.315545 6.557636 3.386642 4.650256 2.610679 5.006034 3.936503 3.097300 1.514880 5.947950 4.808146 0.000000 7.708257 4.233429 1.342348 2.204112 1.328241 3.631105 3.846534 4.986341 5.377193 5.843977 2.539178 5.310771 3.727203 3.745885 5.392580 0.000000 4.027815 4.213776 5.086160 5.619659 7.178431 3.946084 5.385799 3.152691 5.592996 4.523645 3.803810 2.541290 6.565983 5.857289 1.400134 6.157913 0.000000 4.027467 5.066754 4.599293 5.590934 6.423896 4.195078 5.355709 3.749084 5.973003 5.023647 3.420734 2.532555 6.574678 5.200783 1.398615 5.226976 2.399219 0.000000 2.734610 5.189495 5.704972 6.143116 7.625323 5.056490 6.562817 4.483167 6.904250 5.901593 4.619047 3.827612 7.631246 7.004749 2.435725 6.697351 1.392883 2.783277 0.000000 2.734616 5.912809 5.274153 6.119651 6.915029 5.258017 6.540630 4.927705 7.221073 6.299145 4.309096 3.824216 7.641598 6.462697 2.437885 5.846627 2.787235 1.394231 2.423979 0.000000 8.335099 4.088799 2.101835 1.323363 1.358308 4.214704 4.523276 5.738661 5.906260 6.608332 3.508393 6.449569 3.862625 5.035951 6.451362 2.103347 6.836057 6.546203 7.272263 7.000627 0.000000 1.770030 5.946119 5.773405 6.363290 7.488150 5.604647 7.050591 5.205099 7.605710 6.649694 4.817866 4.310187 8.099818 7.247768 2.795332 6.540374 2.397845 2.395468 1.391100 1.389646 7.336568 0.000000 6.678461 2.252564 4.369720 4.738049 6.520804 2.129837 3.260440 1.090657 3.033283 2.167893 3.122260 2.143367 4.429774 4.197654 2.760499 5.585028 2.776282 4.070884 4.070615 5.054631 6.025402 5.033771 0.000000 9.574946 2.693528 4.841832 4.965872 6.439097 2.730425 2.164249 2.889856 1.094196 2.169415 4.238654 4.349480 2.661546 3.462897 5.486370 5.793088 5.829438 6.562942 7.096079 7.718462 5.939316 7.931222 3.098654 0.000000 10.277127 3.990984 5.318108 5.780390 6.745392 3.392042 2.198778 3.414601 1.093668 2.203747 4.700108 4.495407 2.898446 2.703868 5.878785 5.970566 6.562527 6.773835 7.896567 8.077129 6.585985 8.553074 4.052613 1.766403 0.000000 8.622653 4.139526 5.329741 6.127415 7.186949 3.134006 2.876953 2.182878 2.165279 1.094309 4.173025 2.548227 4.320331 2.899757 4.059738 6.086415 4.886265 4.969221 6.256292 6.324002 7.144230 6.853344 2.991723 3.049190 2.426165 0.000000 8.727993 3.728891 5.829588 6.298641 7.802714 3.331132 3.392599 2.200942 2.199507 1.092620 4.677540 3.110293 4.620886 4.105289 4.393512 6.842461 4.726532 5.617431 6.104638 6.826643 7.451999 7.013476 2.338964 2.433245 2.725880 1.756582 0.000000 5.325398 2.609963 2.069390 2.741652 4.148502 2.154680 3.555603 2.822675 4.535161 4.260881 1.089224 2.981702 4.315037 4.033450 2.611528 3.185106 3.035534 2.941047 3.662332 3.587123 3.871980 3.886136 3.030324 4.825001 5.503717 4.718719 4.997044 0.000000 6.324842 3.374104 2.057678 3.318133 3.908096 2.185707 2.925163 2.859455 4.103065 3.912146 1.087337 2.747133 3.865343 2.719428 2.954642 2.628682 3.993445 2.966888 4.810687 3.993822 4.145266 4.791884 3.615114 4.748429 4.835671 4.007147 4.884773 1.767130 0.000000 6.500336 4.444291 5.487935 6.340177 7.591340 3.561293 4.300105 2.126540 4.054655 2.620817 4.037450 1.096727 5.802374 4.384976 2.124317 6.383689 2.870149 3.162992 4.165857 4.376663 7.501915 4.760225 2.500314 4.659271 4.707800 2.454997 2.856925 4.027650 3.816270 0.000000 6.520288 4.199896 4.311066 5.404945 6.245071 2.925631 3.494102 2.177275 3.824951 2.843637 2.967558 1.093168 4.956599 3.138896 2.141587 4.964508 3.426602 2.597282 4.576947 3.990126 6.398857 4.781110 3.053015 4.652573 4.423379 2.497741 3.618912 3.253802 2.385571 1.746155 0.000000 9.498820 3.334717 2.634700 2.777513 3.123165 2.995291 2.198940 4.435031 3.502045 4.619956 3.256631 5.432503 1.092168 2.729355 6.141583 2.862254 6.816083 6.562050 7.754196 7.532443 3.014020 8.062212 5.026221 3.709685 3.869520 5.043638 5.517716 4.203166 3.675177 6.301125 5.224583 0.000000 9.709545 2.543995 3.523722 3.249604 4.474104 2.841654 2.188712 4.074138 2.811407 4.079453 3.747857 5.429250 1.091792 3.469381 6.219333 4.250990 6.614918 6.974671 7.637454 7.956999 3.866566 8.237277 4.367511 2.494848 3.317936 4.806389 4.709531 4.478936 4.447743 6.142820 5.532458 1.772069 0.000000 10.639590 3.879319 4.195770 4.357179 4.861727 3.545685 2.156571 4.590557 2.736307 4.175578 4.379839 5.747957 1.094988 2.747726 6.788643 4.521296 7.473026 7.416092 8.599881 8.552626 4.719948 9.072111 5.201857 2.904494 2.670411 4.553730 4.933128 5.343210 4.701996 6.385181 5.553226 1.759961 1.763477 0.000000 8.739954 4.149691 2.932598 4.001032 3.897785 2.936669 2.193951 3.837113 3.492504 3.999694 2.828531 4.185653 2.721068 1.092315 5.028930 2.873252 6.119044 5.168447 7.120691 6.316582 4.407132 7.188152 4.807928 4.314209 3.725259 3.889912 5.085464 3.893982 2.421457 5.013980 3.533667 2.495413 3.732809 3.074925 0.000000 9.972208 4.628895 4.398340 5.243582 5.396949 3.514033 2.167189 4.028267 2.744580 3.487486 4.078907 4.585721 2.746783 1.094322 5.802173 4.526753 6.853146 6.209301 8.043298 7.499023 5.727915 8.308321 5.011433 3.676168 2.468741 3.223425 4.459632 5.114203 3.796045 5.116368 3.988506 3.069833 3.762257 2.541576 1.760039 0.000000 8.419841 4.175272 3.938750 5.025078 5.438674 2.781340 2.211508 2.883612 2.820836 2.754308 3.126831 2.990387 3.476971 1.091466 4.180737 4.277377 5.349319 4.537838 6.524238 5.872762 5.755754 6.727052 3.969256 3.858294 3.031354 2.314224 3.809317 4.007655 2.587035 3.570714 2.254395 3.746500 4.351757 3.765837 1.764137 1.762315 0.000000 7.601488 0.971781 2.498408 2.018847 4.117574 1.980715 2.802279 3.238911 3.579237 4.079155 2.472331 4.431459 2.772697 4.089965 4.711376 3.732080 4.809091 5.474652 5.620069 6.207725 3.224596 6.253754 3.182180 3.308895 4.541976 4.935675 4.654641 2.693110 3.515619 5.277227 4.821126 2.946092 2.314223 3.820773 4.194366 4.879719 4.603708 0.000000 7.773349 4.890932 2.129776 3.231886 2.155493 4.009797 4.100676 5.169978 5.608367 5.953694 2.867877 5.241268 4.209505 3.583106 5.365900 1.078654 6.321972 5.009165 6.878450 5.684939 3.160242 6.577984 5.909880 6.198551 6.099401 6.001363 7.004627 3.564956 2.518509 6.280580 4.694705 3.404550 4.920100 4.872104 2.578854 4.320814 3.958856 4.547262 0.000000 4.870206 3.917927 5.424171 5.795518 7.570459 3.897616 5.293837 2.943707 5.248602 4.164094 4.144158 2.752389 6.446657 5.984593 2.157591 6.611477 1.084322 3.388550 2.135619 3.871437 7.081978 3.374485 2.244739 5.328417 6.234031 4.688369 4.152170 3.471617 4.501652 2.878441 3.800187 6.844792 6.365374 7.317602 6.394846 6.914370 5.543343 4.628135 6.877504 0.000000 4.874413 5.424642 4.571100 5.736788 6.231550 4.328664 5.228840 3.996260 5.941979 5.079885 3.485977 2.731456 6.452273 4.766954 2.152299 4.964843 3.386713 1.085059 3.868276 2.139907 6.564852 3.374781 4.565716 6.674156 6.617243 4.834547 5.801599 3.314823 2.723403 3.379440 2.337013 6.374684 7.009298 7.202959 4.646720 5.713404 4.036060 5.793896 4.537843 4.292864 0.000000 2.872211 5.624889 6.418067 6.669027 8.302348 5.734395 7.272518 5.163348 7.520556 6.540403 5.412215 4.696402 8.264661 7.864513 3.416706 7.475818 2.156096 3.866319 1.083045 3.403933 7.810816 2.153256 4.558434 7.577343 8.543550 6.998273 6.611044 4.412438 5.738154 4.941014 5.538464 8.425852 8.144362 9.250317 8.015863 8.893069 7.438195 6.036002 7.756725 2.462913 4.951309 0.000000 2.875117 6.770726 5.724478 6.627641 7.111379 6.044541 7.234109 5.835523 8.028203 7.165653 4.935335 4.689930 8.278468 6.990505 3.418433 6.076858 3.870371 2.157994 3.405104 1.083135 7.354499 2.153350 6.056250 8.586022 8.835145 7.103369 7.760884 4.298972 4.488794 5.253144 4.663071 8.058044 8.666751 9.169145 6.712351 8.002621 6.401112 6.979863 5.791788 4.954558 2.469398 4.297753 0.000000 9.004860 4.696977 3.142187 2.104220 2.154101 5.062567 5.331584 6.588173 6.622564 7.418839 4.493069 7.397725 4.470913 5.964897 7.373190 3.146568 7.633785 7.514788 8.004935 7.893237 1.079336 8.117516 6.771168 6.514772 7.284505 8.029191 8.198447 4.768586 5.197990 8.430569 7.412376 3.667556 4.279355 5.250948 5.378903 6.582771 6.742016 3.753162 4.174853 7.810733 7.592958 8.441696 8.250015 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3855456 0.1644216 0.1312781 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 -1361.07489558083 -1361.07489558 1 1.355961452405e+03 -7.189823400903e+03 2.471512375348e+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. PT1214S Tue Jul 27 03:40:36 2021 GINC-BELVIS3 PAULAPLA 27-Jul-2021 0 Wavefunction metconazole_trans CONF5 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1361.0748956 RMSD=3.836e-09 Dipole=-1.0939203,1.5114167,-1.0900252 Quadrupole=-4.5579824,-3.0438372,7.6018196,-5.162634,0.1903864,-5.2651121 PG=C01 [X(C17H22Cl1N3O1)] 0 5.3430244693 1.4668775761 0.7555778189 0 -1.6356256135 -0.8765670141 1.6341062681 0 -0.5230509743 -2.1136381548 -0.8113039391 0 -0.5953390038 -3.0675086911 0.1560217165 0 -0.5870286432 -4.0242177277 -1.8833556891 0 -1.6637668368 -0.2050286567 0.3541957537 0 -3.0769306989 -0.3923334059 -0.3158365684 0 -1.5822707481 1.3242727776 0.7212632987 0 -3.9208973604 0.6010422243 0.5124158622 0 -3.0416977996 1.8472798384 0.6395650747 0 -0.4608238781 -0.6909905658 -0.4706495773 0 -0.6298767216 2.2389694935 -0.0793439988 0 -3.6583720932 -1.8090936057 -0.2228417458 0 -3.0603190157 0.0361222249 -1.7971153628 0 0.8572723817 2.0456593333 0.1348541903 0 -0.5162835389 -2.7045679959 -2.0165653788 0 1.4102981027 2.0273701757 1.4210123042 0 1.7221204479 1.8978753508 -0.9543300669 0 2.7777818682 1.8533616032 1.6205932962 0 3.0943711514 1.7243182034 -0.7791556873 0 -0.6364713196 -4.1943624568 -0.5366539551 0 3.6051387431 1.6990451434 0.5129715273 0 -1.2578897047 1.3403883651 1.7624409103 0 -4.114356778 0.1687453745 1.4988018002 0 -4.8877722301 0.8022528606 0.0425479167 0 -3.1611260881 2.4824773511 -0.243483012 0 -3.2955846876 2.4600799754 1.5078019134 0 0.4509401747 -0.5338819518 0.1041661424 0 -0.3750275816 -0.1506532416 -1.4103181811 0 -0.8797661564 3.2660283248 0.2130857607 0 -0.8534813879 2.1715952354 -1.1472752341 0 -3.125253967 -2.5240304071 -0.8533037916 0 -3.654447032 -2.1825762983 0.8030754287 0 -4.6990749836 -1.7917649619 -0.5628932557 0 -2.5133292712 -0.6779526019 -2.4168349679 0 -4.0862364369 0.0741894725 -2.1760426628 0 -2.6166842609 1.0210553704 -1.953295733 0 -1.4714907309 -1.8221720344 1.4816309948 0 -0.4612363256 -2.1496285631 -2.9398785796 0 0.7704050917 2.1455341556 2.2883813177 0 1.3207996159 1.9075742434 -1.9623980061 0 3.1911708419 1.8375502393 2.6215161094 0 3.7495896025 1.6063268334 -1.6335263588 0 -0.7014439774 -5.1583715988 -0.0555820552 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 CONF5 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 2001.3372948294 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 -0.0574536393 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 7.413845 0.000000 7.048833 2.957735 0.000000 7.495618 2.840274 1.360446 0.000000 8.501860 4.835266 2.191735 2.252648 0.000000 7.214673 1.445658 2.510461 3.061797 4.555459 0.000000 8.689087 2.472675 3.119404 3.679336 4.674111 1.575138 0.000000 6.926848 2.383238 3.910235 4.536659 6.031658 1.574847 2.501264 0.000000 9.307473 2.943465 4.546106 4.964335 6.184451 2.401962 1.544369 2.456798 0.000000 8.394149 3.222653 4.912990 5.511228 6.845803 2.488393 2.435139 1.552462 1.530447 0.000000 6.312265 2.417560 1.464187 2.461432 3.622440 1.537401 2.637646 2.596071 3.822025 3.786331 0.000000 6.080195 3.695133 4.415016 5.311808 6.517960 2.688868 3.601077 1.544246 3.723413 2.546985 2.960805 0.000000 9.628833 2.899891 3.204571 3.333064 4.134880 2.623823 1.534253 3.875502 2.533432 3.806980 3.396451 5.057587 0.000000 8.898286 3.825707 3.468577 4.418529 4.755099 2.576170 1.542089 3.191581 2.528570 3.036124 3.007587 3.702746 2.498165 0.000000 4.565332 4.123312 4.483332 5.315545 6.557636 3.386642 4.650256 2.610679 5.006034 3.936503 3.097300 1.514880 5.947950 4.808146 0.000000 7.708257 4.233429 1.342348 2.204112 1.328241 3.631105 3.846534 4.986341 5.377193 5.843977 2.539178 5.310771 3.727203 3.745885 5.392580 0.000000 4.027815 4.213776 5.086160 5.619659 7.178431 3.946084 5.385799 3.152691 5.592996 4.523645 3.803810 2.541290 6.565983 5.857289 1.400134 6.157913 0.000000 4.027467 5.066754 4.599293 5.590934 6.423896 4.195078 5.355709 3.749084 5.973003 5.023647 3.420734 2.532555 6.574678 5.200783 1.398615 5.226976 2.399219 0.000000 2.734610 5.189495 5.704972 6.143116 7.625323 5.056490 6.562817 4.483167 6.904250 5.901593 4.619047 3.827612 7.631246 7.004749 2.435725 6.697351 1.392883 2.783277 0.000000 2.734616 5.912809 5.274153 6.119651 6.915029 5.258017 6.540630 4.927705 7.221073 6.299145 4.309096 3.824216 7.641598 6.462697 2.437885 5.846627 2.787235 1.394231 2.423979 0.000000 8.335099 4.088799 2.101835 1.323363 1.358308 4.214704 4.523276 5.738661 5.906260 6.608332 3.508393 6.449569 3.862625 5.035951 6.451362 2.103347 6.836057 6.546203 7.272263 7.000627 0.000000 1.770030 5.946119 5.773405 6.363290 7.488150 5.604647 7.050591 5.205099 7.605710 6.649694 4.817866 4.310187 8.099818 7.247768 2.795332 6.540374 2.397845 2.395468 1.391100 1.389646 7.336568 0.000000 6.678461 2.252564 4.369720 4.738049 6.520804 2.129837 3.260440 1.090657 3.033283 2.167893 3.122260 2.143367 4.429774 4.197654 2.760499 5.585028 2.776282 4.070884 4.070615 5.054631 6.025402 5.033771 0.000000 9.574946 2.693528 4.841832 4.965872 6.439097 2.730425 2.164249 2.889856 1.094196 2.169415 4.238654 4.349480 2.661546 3.462897 5.486370 5.793088 5.829438 6.562942 7.096079 7.718462 5.939316 7.931222 3.098654 0.000000 10.277127 3.990984 5.318108 5.780390 6.745392 3.392042 2.198778 3.414601 1.093668 2.203747 4.700108 4.495407 2.898446 2.703868 5.878785 5.970566 6.562527 6.773835 7.896567 8.077129 6.585985 8.553074 4.052613 1.766403 0.000000 8.622653 4.139526 5.329741 6.127415 7.186949 3.134006 2.876953 2.182878 2.165279 1.094309 4.173025 2.548227 4.320331 2.899757 4.059738 6.086415 4.886265 4.969221 6.256292 6.324002 7.144230 6.853344 2.991723 3.049190 2.426165 0.000000 8.727993 3.728891 5.829588 6.298641 7.802714 3.331132 3.392599 2.200942 2.199507 1.092620 4.677540 3.110293 4.620886 4.105289 4.393512 6.842461 4.726532 5.617431 6.104638 6.826643 7.451999 7.013476 2.338964 2.433245 2.725880 1.756582 0.000000 5.325398 2.609963 2.069390 2.741652 4.148502 2.154680 3.555603 2.822675 4.535161 4.260881 1.089224 2.981702 4.315037 4.033450 2.611528 3.185106 3.035534 2.941047 3.662332 3.587123 3.871980 3.886136 3.030324 4.825001 5.503717 4.718719 4.997044 0.000000 6.324842 3.374104 2.057678 3.318133 3.908096 2.185707 2.925163 2.859455 4.103065 3.912146 1.087337 2.747133 3.865343 2.719428 2.954642 2.628682 3.993445 2.966888 4.810687 3.993822 4.145266 4.791884 3.615114 4.748429 4.835671 4.007147 4.884773 1.767130 0.000000 6.500336 4.444291 5.487935 6.340177 7.591340 3.561293 4.300105 2.126540 4.054655 2.620817 4.037450 1.096727 5.802374 4.384976 2.124317 6.383689 2.870149 3.162992 4.165857 4.376663 7.501915 4.760225 2.500314 4.659271 4.707800 2.454997 2.856925 4.027650 3.816270 0.000000 6.520288 4.199896 4.311066 5.404945 6.245071 2.925631 3.494102 2.177275 3.824951 2.843637 2.967558 1.093168 4.956599 3.138896 2.141587 4.964508 3.426602 2.597282 4.576947 3.990126 6.398857 4.781110 3.053015 4.652573 4.423379 2.497741 3.618912 3.253802 2.385571 1.746155 0.000000 9.498820 3.334717 2.634700 2.777513 3.123165 2.995291 2.198940 4.435031 3.502045 4.619956 3.256631 5.432503 1.092168 2.729355 6.141583 2.862254 6.816083 6.562050 7.754196 7.532443 3.014020 8.062212 5.026221 3.709685 3.869520 5.043638 5.517716 4.203166 3.675177 6.301125 5.224583 0.000000 9.709545 2.543995 3.523722 3.249604 4.474104 2.841654 2.188712 4.074138 2.811407 4.079453 3.747857 5.429250 1.091792 3.469381 6.219333 4.250990 6.614918 6.974671 7.637454 7.956999 3.866566 8.237277 4.367511 2.494848 3.317936 4.806389 4.709531 4.478936 4.447743 6.142820 5.532458 1.772069 0.000000 10.639590 3.879319 4.195770 4.357179 4.861727 3.545685 2.156571 4.590557 2.736307 4.175578 4.379839 5.747957 1.094988 2.747726 6.788643 4.521296 7.473026 7.416092 8.599881 8.552626 4.719948 9.072111 5.201857 2.904494 2.670411 4.553730 4.933128 5.343210 4.701996 6.385181 5.553226 1.759961 1.763477 0.000000 8.739954 4.149691 2.932598 4.001032 3.897785 2.936669 2.193951 3.837113 3.492504 3.999694 2.828531 4.185653 2.721068 1.092315 5.028930 2.873252 6.119044 5.168447 7.120691 6.316582 4.407132 7.188152 4.807928 4.314209 3.725259 3.889912 5.085464 3.893982 2.421457 5.013980 3.533667 2.495413 3.732809 3.074925 0.000000 9.972208 4.628895 4.398340 5.243582 5.396949 3.514033 2.167189 4.028267 2.744580 3.487486 4.078907 4.585721 2.746783 1.094322 5.802173 4.526753 6.853146 6.209301 8.043298 7.499023 5.727915 8.308321 5.011433 3.676168 2.468741 3.223425 4.459632 5.114203 3.796045 5.116368 3.988506 3.069833 3.762257 2.541576 1.760039 0.000000 8.419841 4.175272 3.938750 5.025078 5.438674 2.781340 2.211508 2.883612 2.820836 2.754308 3.126831 2.990387 3.476971 1.091466 4.180737 4.277377 5.349319 4.537838 6.524238 5.872762 5.755754 6.727052 3.969256 3.858294 3.031354 2.314224 3.809317 4.007655 2.587035 3.570714 2.254395 3.746500 4.351757 3.765837 1.764137 1.762315 0.000000 7.601488 0.971781 2.498408 2.018847 4.117574 1.980715 2.802279 3.238911 3.579237 4.079155 2.472331 4.431459 2.772697 4.089965 4.711376 3.732080 4.809091 5.474652 5.620069 6.207725 3.224596 6.253754 3.182180 3.308895 4.541976 4.935675 4.654641 2.693110 3.515619 5.277227 4.821126 2.946092 2.314223 3.820773 4.194366 4.879719 4.603708 0.000000 7.773349 4.890932 2.129776 3.231886 2.155493 4.009797 4.100676 5.169978 5.608367 5.953694 2.867877 5.241268 4.209505 3.583106 5.365900 1.078654 6.321972 5.009165 6.878450 5.684939 3.160242 6.577984 5.909880 6.198551 6.099401 6.001363 7.004627 3.564956 2.518509 6.280580 4.694705 3.404550 4.920100 4.872104 2.578854 4.320814 3.958856 4.547262 0.000000 4.870206 3.917927 5.424171 5.795518 7.570459 3.897616 5.293837 2.943707 5.248602 4.164094 4.144158 2.752389 6.446657 5.984593 2.157591 6.611477 1.084322 3.388550 2.135619 3.871437 7.081978 3.374485 2.244739 5.328417 6.234031 4.688369 4.152170 3.471617 4.501652 2.878441 3.800187 6.844792 6.365374 7.317602 6.394846 6.914370 5.543343 4.628135 6.877504 0.000000 4.874413 5.424642 4.571100 5.736788 6.231550 4.328664 5.228840 3.996260 5.941979 5.079885 3.485977 2.731456 6.452273 4.766954 2.152299 4.964843 3.386713 1.085059 3.868276 2.139907 6.564852 3.374781 4.565716 6.674156 6.617243 4.834547 5.801599 3.314823 2.723403 3.379440 2.337013 6.374684 7.009298 7.202959 4.646720 5.713404 4.036060 5.793896 4.537843 4.292864 0.000000 2.872211 5.624889 6.418067 6.669027 8.302348 5.734395 7.272518 5.163348 7.520556 6.540403 5.412215 4.696402 8.264661 7.864513 3.416706 7.475818 2.156096 3.866319 1.083045 3.403933 7.810816 2.153256 4.558434 7.577343 8.543550 6.998273 6.611044 4.412438 5.738154 4.941014 5.538464 8.425852 8.144362 9.250317 8.015863 8.893069 7.438195 6.036002 7.756725 2.462913 4.951309 0.000000 2.875117 6.770726 5.724478 6.627641 7.111379 6.044541 7.234109 5.835523 8.028203 7.165653 4.935335 4.689930 8.278468 6.990505 3.418433 6.076858 3.870371 2.157994 3.405104 1.083135 7.354499 2.153350 6.056250 8.586022 8.835145 7.103369 7.760884 4.298972 4.488794 5.253144 4.663071 8.058044 8.666751 9.169145 6.712351 8.002621 6.401112 6.979863 5.791788 4.954558 2.469398 4.297753 0.000000 9.004860 4.696977 3.142187 2.104220 2.154101 5.062567 5.331584 6.588173 6.622564 7.418839 4.493069 7.397725 4.470913 5.964897 7.373190 3.146568 7.633785 7.514788 8.004935 7.893237 1.079336 8.117516 6.771168 6.514772 7.284505 8.029191 8.198447 4.768586 5.197990 8.430569 7.412376 3.667556 4.279355 5.250948 5.378903 6.582771 6.742016 3.753162 4.174853 7.810733 7.592958 8.441696 8.250015 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3855456 0.1644216 0.1312781 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 -1361.07489558083 -1361.07489558 1 1.355961452405e+03 -7.189823400903e+03 2.471512375348e+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 0.10386 84 86 0.14153 84 87 -0.28592 85 86 0.55104 85 87 0.26554 -1360.88952900 2 Singlet-A 5.5091 225.06 0.2188 0.000 83 86 -0.11379 84 86 0.19657 85 86 -0.30783 85 87 0.58372 3 Singlet-A 5.6959 217.67 0.0124 0.000 85 88 0.67545 85 89 0.16417 4 Singlet-A 5.7972 213.87 0.0014 0.000 85 88 -0.15631 85 89 0.52243 85 90 0.39329 85 91 -0.12469 5 Singlet-A 5.9990 206.67 0.0111 0.000 83 86 0.61479 84 86 0.25452 84 87 0.18706 85 86 0.11194 6 Singlet-A 6.0667 204.37 0.0045 0.000 83 87 0.40455 83 88 -0.15943 84 86 -0.16443 84 87 0.22318 85 89 0.22542 85 90 -0.37371 85 91 -0.13361 7 Singlet-A 6.0853 203.74 0.0075 0.000 83 87 0.40313 84 86 -0.13690 84 87 0.23250 85 89 -0.25928 85 90 0.38390 85 91 0.15083 8 Singlet-A 6.1652 201.10 0.0233 0.000 81 88 -0.14762 82 88 -0.10858 83 88 0.56257 84 88 0.31039 85 88 -0.10224 85 89 0.10242 85 90 -0.12125 9 Singlet-A 6.2876 197.19 0.2728 0.000 82 86 0.12893 83 87 0.36462 83 88 0.11767 84 86 0.33493 84 87 -0.29760 84 88 -0.16588 85 86 -0.21356 85 87 -0.17293 10 Singlet-A 6.3516 195.20 0.0068 0.000 80 88 0.11145 81 88 0.57260 84 88 0.30948 PT53092.800S Tue Jul 27 04:36:33 2021 GINC-BELVIS3 PAULAPLA 27-Jul-2021 0 Electronic spectrum metconazole_trans CONF5 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1361.0748956 RMSD=4.394e-09 PG=C01 [X(C17H22Cl1N3O1)] 0 5.3430244693 1.4668775761 0.7555778189 0 -1.6356256135 -0.8765670141 1.6341062681 0 -0.5230509743 -2.1136381548 -0.8113039391 0 -0.5953390038 -3.0675086911 0.1560217165 0 -0.5870286432 -4.0242177277 -1.8833556891 0 -1.6637668368 -0.2050286567 0.3541957537 0 -3.0769306989 -0.3923334059 -0.3158365684 0 -1.5822707481 1.3242727776 0.7212632987 0 -3.9208973604 0.6010422243 0.5124158622 0 -3.0416977996 1.8472798384 0.6395650747 0 -0.4608238781 -0.6909905658 -0.4706495773 0 -0.6298767216 2.2389694935 -0.0793439988 0 -3.6583720932 -1.8090936057 -0.2228417458 0 -3.0603190157 0.0361222249 -1.7971153628 0 0.8572723817 2.0456593333 0.1348541903 0 -0.5162835389 -2.7045679959 -2.0165653788 0 1.4102981027 2.0273701757 1.4210123042 0 1.7221204479 1.8978753508 -0.9543300669 0 2.7777818682 1.8533616032 1.6205932962 0 3.0943711514 1.7243182034 -0.7791556873 0 -0.6364713196 -4.1943624568 -0.5366539551 0 3.6051387431 1.6990451434 0.5129715273 0 -1.2578897047 1.3403883651 1.7624409103 0 -4.114356778 0.1687453745 1.4988018002 0 -4.8877722301 0.8022528606 0.0425479167 0 -3.1611260881 2.4824773511 -0.243483012 0 -3.2955846876 2.4600799754 1.5078019134 0 0.4509401747 -0.5338819518 0.1041661424 0 -0.3750275816 -0.1506532416 -1.4103181811 0 -0.8797661564 3.2660283248 0.2130857607 0 -0.8534813879 2.1715952354 -1.1472752341 0 -3.125253967 -2.5240304071 -0.8533037916 0 -3.654447032 -2.1825762983 0.8030754287 0 -4.6990749836 -1.7917649619 -0.5628932557 0 -2.5133292712 -0.6779526019 -2.4168349679 0 -4.0862364369 0.0741894725 -2.1760426628 0 -2.6166842609 1.0210553704 -1.953295733 0 -1.4714907309 -1.8221720344 1.4816309948 0 -0.4612363256 -2.1496285631 -2.9398785796 0 0.7704050917 2.1455341556 2.2883813177 0 1.3207996159 1.9075742434 -1.9623980061 0 3.1911708419 1.8375502393 2.6215161094 0 3.7495896025 1.6063268334 -1.6335263588 0 -0.7014439774 -5.1583715988 -0.0555820552 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 CONF5 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 2001.3372948294 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 -0.0574536393 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 7.413845 0.000000 7.048833 2.957735 0.000000 7.495618 2.840274 1.360446 0.000000 8.501860 4.835266 2.191735 2.252648 0.000000 7.214673 1.445658 2.510461 3.061797 4.555459 0.000000 8.689087 2.472675 3.119404 3.679336 4.674111 1.575138 0.000000 6.926848 2.383238 3.910235 4.536659 6.031658 1.574847 2.501264 0.000000 9.307473 2.943465 4.546106 4.964335 6.184451 2.401962 1.544369 2.456798 0.000000 8.394149 3.222653 4.912990 5.511228 6.845803 2.488393 2.435139 1.552462 1.530447 0.000000 6.312265 2.417560 1.464187 2.461432 3.622440 1.537401 2.637646 2.596071 3.822025 3.786331 0.000000 6.080195 3.695133 4.415016 5.311808 6.517960 2.688868 3.601077 1.544246 3.723413 2.546985 2.960805 0.000000 9.628833 2.899891 3.204571 3.333064 4.134880 2.623823 1.534253 3.875502 2.533432 3.806980 3.396451 5.057587 0.000000 8.898286 3.825707 3.468577 4.418529 4.755099 2.576170 1.542089 3.191581 2.528570 3.036124 3.007587 3.702746 2.498165 0.000000 4.565332 4.123312 4.483332 5.315545 6.557636 3.386642 4.650256 2.610679 5.006034 3.936503 3.097300 1.514880 5.947950 4.808146 0.000000 7.708257 4.233429 1.342348 2.204112 1.328241 3.631105 3.846534 4.986341 5.377193 5.843977 2.539178 5.310771 3.727203 3.745885 5.392580 0.000000 4.027815 4.213776 5.086160 5.619659 7.178431 3.946084 5.385799 3.152691 5.592996 4.523645 3.803810 2.541290 6.565983 5.857289 1.400134 6.157913 0.000000 4.027467 5.066754 4.599293 5.590934 6.423896 4.195078 5.355709 3.749084 5.973003 5.023647 3.420734 2.532555 6.574678 5.200783 1.398615 5.226976 2.399219 0.000000 2.734610 5.189495 5.704972 6.143116 7.625323 5.056490 6.562817 4.483167 6.904250 5.901593 4.619047 3.827612 7.631246 7.004749 2.435725 6.697351 1.392883 2.783277 0.000000 2.734616 5.912809 5.274153 6.119651 6.915029 5.258017 6.540630 4.927705 7.221073 6.299145 4.309096 3.824216 7.641598 6.462697 2.437885 5.846627 2.787235 1.394231 2.423979 0.000000 8.335099 4.088799 2.101835 1.323363 1.358308 4.214704 4.523276 5.738661 5.906260 6.608332 3.508393 6.449569 3.862625 5.035951 6.451362 2.103347 6.836057 6.546203 7.272263 7.000627 0.000000 1.770030 5.946119 5.773405 6.363290 7.488150 5.604647 7.050591 5.205099 7.605710 6.649694 4.817866 4.310187 8.099818 7.247768 2.795332 6.540374 2.397845 2.395468 1.391100 1.389646 7.336568 0.000000 6.678461 2.252564 4.369720 4.738049 6.520804 2.129837 3.260440 1.090657 3.033283 2.167893 3.122260 2.143367 4.429774 4.197654 2.760499 5.585028 2.776282 4.070884 4.070615 5.054631 6.025402 5.033771 0.000000 9.574946 2.693528 4.841832 4.965872 6.439097 2.730425 2.164249 2.889856 1.094196 2.169415 4.238654 4.349480 2.661546 3.462897 5.486370 5.793088 5.829438 6.562942 7.096079 7.718462 5.939316 7.931222 3.098654 0.000000 10.277127 3.990984 5.318108 5.780390 6.745392 3.392042 2.198778 3.414601 1.093668 2.203747 4.700108 4.495407 2.898446 2.703868 5.878785 5.970566 6.562527 6.773835 7.896567 8.077129 6.585985 8.553074 4.052613 1.766403 0.000000 8.622653 4.139526 5.329741 6.127415 7.186949 3.134006 2.876953 2.182878 2.165279 1.094309 4.173025 2.548227 4.320331 2.899757 4.059738 6.086415 4.886265 4.969221 6.256292 6.324002 7.144230 6.853344 2.991723 3.049190 2.426165 0.000000 8.727993 3.728891 5.829588 6.298641 7.802714 3.331132 3.392599 2.200942 2.199507 1.092620 4.677540 3.110293 4.620886 4.105289 4.393512 6.842461 4.726532 5.617431 6.104638 6.826643 7.451999 7.013476 2.338964 2.433245 2.725880 1.756582 0.000000 5.325398 2.609963 2.069390 2.741652 4.148502 2.154680 3.555603 2.822675 4.535161 4.260881 1.089224 2.981702 4.315037 4.033450 2.611528 3.185106 3.035534 2.941047 3.662332 3.587123 3.871980 3.886136 3.030324 4.825001 5.503717 4.718719 4.997044 0.000000 6.324842 3.374104 2.057678 3.318133 3.908096 2.185707 2.925163 2.859455 4.103065 3.912146 1.087337 2.747133 3.865343 2.719428 2.954642 2.628682 3.993445 2.966888 4.810687 3.993822 4.145266 4.791884 3.615114 4.748429 4.835671 4.007147 4.884773 1.767130 0.000000 6.500336 4.444291 5.487935 6.340177 7.591340 3.561293 4.300105 2.126540 4.054655 2.620817 4.037450 1.096727 5.802374 4.384976 2.124317 6.383689 2.870149 3.162992 4.165857 4.376663 7.501915 4.760225 2.500314 4.659271 4.707800 2.454997 2.856925 4.027650 3.816270 0.000000 6.520288 4.199896 4.311066 5.404945 6.245071 2.925631 3.494102 2.177275 3.824951 2.843637 2.967558 1.093168 4.956599 3.138896 2.141587 4.964508 3.426602 2.597282 4.576947 3.990126 6.398857 4.781110 3.053015 4.652573 4.423379 2.497741 3.618912 3.253802 2.385571 1.746155 0.000000 9.498820 3.334717 2.634700 2.777513 3.123165 2.995291 2.198940 4.435031 3.502045 4.619956 3.256631 5.432503 1.092168 2.729355 6.141583 2.862254 6.816083 6.562050 7.754196 7.532443 3.014020 8.062212 5.026221 3.709685 3.869520 5.043638 5.517716 4.203166 3.675177 6.301125 5.224583 0.000000 9.709545 2.543995 3.523722 3.249604 4.474104 2.841654 2.188712 4.074138 2.811407 4.079453 3.747857 5.429250 1.091792 3.469381 6.219333 4.250990 6.614918 6.974671 7.637454 7.956999 3.866566 8.237277 4.367511 2.494848 3.317936 4.806389 4.709531 4.478936 4.447743 6.142820 5.532458 1.772069 0.000000 10.639590 3.879319 4.195770 4.357179 4.861727 3.545685 2.156571 4.590557 2.736307 4.175578 4.379839 5.747957 1.094988 2.747726 6.788643 4.521296 7.473026 7.416092 8.599881 8.552626 4.719948 9.072111 5.201857 2.904494 2.670411 4.553730 4.933128 5.343210 4.701996 6.385181 5.553226 1.759961 1.763477 0.000000 8.739954 4.149691 2.932598 4.001032 3.897785 2.936669 2.193951 3.837113 3.492504 3.999694 2.828531 4.185653 2.721068 1.092315 5.028930 2.873252 6.119044 5.168447 7.120691 6.316582 4.407132 7.188152 4.807928 4.314209 3.725259 3.889912 5.085464 3.893982 2.421457 5.013980 3.533667 2.495413 3.732809 3.074925 0.000000 9.972208 4.628895 4.398340 5.243582 5.396949 3.514033 2.167189 4.028267 2.744580 3.487486 4.078907 4.585721 2.746783 1.094322 5.802173 4.526753 6.853146 6.209301 8.043298 7.499023 5.727915 8.308321 5.011433 3.676168 2.468741 3.223425 4.459632 5.114203 3.796045 5.116368 3.988506 3.069833 3.762257 2.541576 1.760039 0.000000 8.419841 4.175272 3.938750 5.025078 5.438674 2.781340 2.211508 2.883612 2.820836 2.754308 3.126831 2.990387 3.476971 1.091466 4.180737 4.277377 5.349319 4.537838 6.524238 5.872762 5.755754 6.727052 3.969256 3.858294 3.031354 2.314224 3.809317 4.007655 2.587035 3.570714 2.254395 3.746500 4.351757 3.765837 1.764137 1.762315 0.000000 7.601488 0.971781 2.498408 2.018847 4.117574 1.980715 2.802279 3.238911 3.579237 4.079155 2.472331 4.431459 2.772697 4.089965 4.711376 3.732080 4.809091 5.474652 5.620069 6.207725 3.224596 6.253754 3.182180 3.308895 4.541976 4.935675 4.654641 2.693110 3.515619 5.277227 4.821126 2.946092 2.314223 3.820773 4.194366 4.879719 4.603708 0.000000 7.773349 4.890932 2.129776 3.231886 2.155493 4.009797 4.100676 5.169978 5.608367 5.953694 2.867877 5.241268 4.209505 3.583106 5.365900 1.078654 6.321972 5.009165 6.878450 5.684939 3.160242 6.577984 5.909880 6.198551 6.099401 6.001363 7.004627 3.564956 2.518509 6.280580 4.694705 3.404550 4.920100 4.872104 2.578854 4.320814 3.958856 4.547262 0.000000 4.870206 3.917927 5.424171 5.795518 7.570459 3.897616 5.293837 2.943707 5.248602 4.164094 4.144158 2.752389 6.446657 5.984593 2.157591 6.611477 1.084322 3.388550 2.135619 3.871437 7.081978 3.374485 2.244739 5.328417 6.234031 4.688369 4.152170 3.471617 4.501652 2.878441 3.800187 6.844792 6.365374 7.317602 6.394846 6.914370 5.543343 4.628135 6.877504 0.000000 4.874413 5.424642 4.571100 5.736788 6.231550 4.328664 5.228840 3.996260 5.941979 5.079885 3.485977 2.731456 6.452273 4.766954 2.152299 4.964843 3.386713 1.085059 3.868276 2.139907 6.564852 3.374781 4.565716 6.674156 6.617243 4.834547 5.801599 3.314823 2.723403 3.379440 2.337013 6.374684 7.009298 7.202959 4.646720 5.713404 4.036060 5.793896 4.537843 4.292864 0.000000 2.872211 5.624889 6.418067 6.669027 8.302348 5.734395 7.272518 5.163348 7.520556 6.540403 5.412215 4.696402 8.264661 7.864513 3.416706 7.475818 2.156096 3.866319 1.083045 3.403933 7.810816 2.153256 4.558434 7.577343 8.543550 6.998273 6.611044 4.412438 5.738154 4.941014 5.538464 8.425852 8.144362 9.250317 8.015863 8.893069 7.438195 6.036002 7.756725 2.462913 4.951309 0.000000 2.875117 6.770726 5.724478 6.627641 7.111379 6.044541 7.234109 5.835523 8.028203 7.165653 4.935335 4.689930 8.278468 6.990505 3.418433 6.076858 3.870371 2.157994 3.405104 1.083135 7.354499 2.153350 6.056250 8.586022 8.835145 7.103369 7.760884 4.298972 4.488794 5.253144 4.663071 8.058044 8.666751 9.169145 6.712351 8.002621 6.401112 6.979863 5.791788 4.954558 2.469398 4.297753 0.000000 9.004860 4.696977 3.142187 2.104220 2.154101 5.062567 5.331584 6.588173 6.622564 7.418839 4.493069 7.397725 4.470913 5.964897 7.373190 3.146568 7.633785 7.514788 8.004935 7.893237 1.079336 8.117516 6.771168 6.514772 7.284505 8.029191 8.198447 4.768586 5.197990 8.430569 7.412376 3.667556 4.279355 5.250948 5.378903 6.582771 6.742016 3.753162 4.174853 7.810733 7.592958 8.441696 8.250015 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3855456 0.1644216 0.1312781 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 -1361.08071332590 -1361.13676672771 -0.056053401810 -1361.13670403202 0.000062695687 -1361.13704285252 -0.000338820501 -1361.13707545422 -0.000032601692 -1361.13707929561 -0.000003841396 -1361.13707971268 -0.000000417064 -1361.13707974056 -0.000000027882 -1361.13707974463 -0.000000004070 -1361.13707974527 -0.000000000641 -1361.13707974529 -0.000000000016 -1361.13707974536 -0.000000000077 -1361.13707975 12 1.355694315763e+03 -7.189916544869e+03 2.471810471790e+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. PT45516S Tue Jul 27 05:24:18 2021 GINC-BELVIS3 PAULAPLA 27-Jul-2021 0 Single Point metconazole_trans CONF5 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1361.1370797 RMSD=3.101e-09 Dipole=-1.0855058,1.5002667,-1.0516904 Quadrupole=-4.7585205,-2.8794869,7.6380074,-5.1448772,0.0880005,-5.1993986 PG=C01 [X(C17H22Cl1N3O1)] 0 5.3430244693 1.4668775761 0.7555778189 0 -1.6356256135 -0.8765670141 1.6341062681 0 -0.5230509743 -2.1136381548 -0.8113039391 0 -0.5953390038 -3.0675086911 0.1560217165 0 -0.5870286432 -4.0242177277 -1.8833556891 0 -1.6637668368 -0.2050286567 0.3541957537 0 -3.0769306989 -0.3923334059 -0.3158365684 0 -1.5822707481 1.3242727776 0.7212632987 0 -3.9208973604 0.6010422243 0.5124158622 0 -3.0416977996 1.8472798384 0.6395650747 0 -0.4608238781 -0.6909905658 -0.4706495773 0 -0.6298767216 2.2389694935 -0.0793439988 0 -3.6583720932 -1.8090936057 -0.2228417458 0 -3.0603190157 0.0361222249 -1.7971153628 0 0.8572723817 2.0456593333 0.1348541903 0 -0.5162835389 -2.7045679959 -2.0165653788 0 1.4102981027 2.0273701757 1.4210123042 0 1.7221204479 1.8978753508 -0.9543300669 0 2.7777818682 1.8533616032 1.6205932962 0 3.0943711514 1.7243182034 -0.7791556873 0 -0.6364713196 -4.1943624568 -0.5366539551 0 3.6051387431 1.6990451434 0.5129715273 0 -1.2578897047 1.3403883651 1.7624409103 0 -4.114356778 0.1687453745 1.4988018002 0 -4.8877722301 0.8022528606 0.0425479167 0 -3.1611260881 2.4824773511 -0.243483012 0 -3.2955846876 2.4600799754 1.5078019134 0 0.4509401747 -0.5338819518 0.1041661424 0 -0.3750275816 -0.1506532416 -1.4103181811 0 -0.8797661564 3.2660283248 0.2130857607 0 -0.8534813879 2.1715952354 -1.1472752341 0 -3.125253967 -2.5240304071 -0.8533037916 0 -3.654447032 -2.1825762983 0.8030754287 0 -4.6990749836 -1.7917649619 -0.5628932557 0 -2.5133292712 -0.6779526019 -2.4168349679 0 -4.0862364369 0.0741894725 -2.1760426628 0 -2.6166842609 1.0210553704 -1.953295733 0 -1.4714907309 -1.8221720344 1.4816309948 0 -0.4612363256 -2.1496285631 -2.9398785796 0 0.7704050917 2.1455341556 2.2883813177 0 1.3207996159 1.9075742434 -1.9623980061 0 3.1911708419 1.8375502393 2.6215161094 0 3.7495896025 1.6063268334 -1.6335263588 0 -0.7014439774 -5.1583715988 -0.0555820552