Gaussian 16 GINC-DEPAZ07 PAULAPLA Optimization metconazole_trans CONF15 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:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;3;4;5;2;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.7953,3.4175,1.2985;-2.6316,-1.452,1.1626;-1.0278,-2.826,-.8834;-.831,-3.3568,.326;.568,-4.2747,-1.1511;-2.207,-.7959,-.0159;-3.3223,.2402,-.3401;-.9413,.0633,.3174;-3.0136,1.3308,.693;-1.4933,1.464,.6707;-2.0486,-1.8246,-1.1406;.1695,.138,-.7409;-4.7362,-.3118,-.1851;-3.188,.8083,-1.7567;1.335,.957,-.2569;-.1877,-3.3859,-1.7544;1.5945,2.2264,-.7628;2.1775,.4632,.7377;2.6549,2.9899,-.2934;3.2404,1.2089,1.221;.1373,-4.216,.1204;3.469,2.4736,.6999;-.4912,-.3839,1.2081;-3.3603,1.0175,1.6805;-3.5206,2.2702,.4617;-1.1968,2.1899,-.091;-1.0945,1.8371,1.6144;-1.7801,-1.3534,-2.0837;-3.0015,-2.3379,-1.2917;-.2093,.5666,-1.6712;.535,-.8606,-.9848;-4.9305,-1.1448,-.8651;-4.9444,-.651,.828;-5.465,.4656,-.4249;-2.1887,1.1719,-1.9978;-3.4602,.0761,-2.5196;-3.8683,1.6532,-1.8782;-1.9949,-2.1574,1.3547;-.16,-3.115,-2.7982;.9653,2.6355,-1.544;2.0097,-.5267,1.1462;2.8384,3.9747,-.7017;3.8818,.8057,1.9931;.5423,-4.8195,.9175; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2587762/Gau-16172.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2587762/" chk=/home/paulapla/almacen/ADAMA/censo_results/metconazole_trans/octanol/CONF15 #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 CONF15 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 2 3 3 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 16 17 17 18 18 19 19 20 20 21 22 6 38 4 11 16 21 16 21 7 8 11 9 13 14 10 12 23 10 24 25 26 27 28 29 15 30 31 32 33 34 35 36 37 17 18 39 19 40 20 41 22 42 22 43 44 1.7345 1.4141 0.9695 1.3353 1.4529 1.3334 1.3107 1.3133 1.3437 1.5565 1.5656 1.5324 1.5336 1.5257 1.5322 1.5465 1.536 1.0936 1.5262 1.0925 1.0922 1.0932 1.0904 1.0879 1.0928 1.5045 1.0921 1.091 1.0927 1.0886 1.0922 1.0903 1.0919 1.0916 1.3909 1.3939 1.0788 1.3884 1.0833 1.3854 1.084 1.3843 1.0817 1.3868 1.0818 1.0787 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 107.7865 122.5341 109.3764 128.0646 103.1444 102.7467 105.4985 108.6595 109.345 104.9687 111.5985 116.1748 100.8877 113.7082 112.1191 112.0499 109.9703 108.0136 104.9009 117.6873 106.3644 111.8059 109.3393 106.4634 104.6369 109.9382 112.0554 110.7554 112.5989 106.9037 106.2521 110.2067 112.1574 109.7718 112.4294 106.0602 113.9166 106.1723 108.2627 111.7739 109.0655 107.3885 111.4139 110.8086 110.5957 109.2109 108.0968 106.5557 112.1726 112.6126 109.7878 107.9147 106.6956 107.3732 114.1024 112.058 109.5865 107.3153 106.7677 106.6138 121.6277 120.3262 118.0378 110.2852 122.8664 126.8475 121.4311 119.9022 118.6658 121.4623 119.9276 118.6095 119.1168 120.178 120.7052 119.0951 120.2183 120.6865 114.4457 121.8843 123.67 119.6263 119.5181 120.8553 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 175.3992 -72.4807 55.2535 178.6923 0.3716 38.7917 162.2355 -82.7172 -143.2205 -19.7768 95.2705 -0.2251 -179.8959 -178.4268 1.9023 -0.41 179.675 -0.0245 179.63 0.2808 -179.8059 76.463 -43.6695 -166.5621 -38.2339 -158.3663 78.7411 -164.8846 74.983 -47.9096 -92.525 142.4646 23.2788 19.9469 -105.0634 135.7507 143.7253 18.715 -100.4709 -63.0759 176.5766 57.9868 -179.4084 60.2441 -58.3457 60.318 -60.0295 -178.6193 42.5124 -76.458 164.8114 163.8225 44.8521 -73.8785 -76.0335 164.9962 46.2655 -61.6832 60.2932 179.8716 -175.2891 -53.3127 66.2656 63.433 -174.5906 -55.0122 -50.1 72.1141 -169.7459 61.2849 -176.5011 -58.3611 -176.155 -53.941 64.199 6.4048 -112.4609 129.6229 135.038 16.1723 -101.7439 -107.322 133.8123 15.8961 -177.9896 60.1973 -57.737 60.4955 -61.3176 -179.2518 -58.856 179.3309 61.3967 -30.9178 88.2332 -153.9651 87.4989 -153.3501 -35.5484 -152.8613 -33.7103 84.0914 -107.5089 71.4199 15.2255 -165.8457 130.7772 -50.294 178.6446 -1.7082 -0.3078 179.3393 -178.6 1.6832 0.3666 -179.3502 -0.0247 179.9779 -179.6761 0.3265 -0.091 -179.9844 179.6293 -0.264 -179.8644 0.3129 0.133 -179.6897 179.921 -0.2561 -0.1862 179.6367 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1982.6322571054 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= 1.16D-06 NBF= 624 NBsUse= 622 1.00D-06 EigRej= 8.37D-07 NBFU= 622 Berny optimization. local minimum Step number 13 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00172 0.00273 0.00345 0.00361 0.00418 0.00457 0.00597 0.00972 0.01520 0.01576 0.01790 0.02146 0.02219 0.02226 0.02239 0.02250 0.02267 0.02275 0.02277 0.02283 0.02359 0.02647 0.02669 0.03671 0.03916 0.04187 0.04247 0.04514 0.04661 0.04727 0.05061 0.05173 0.05208 0.05271 0.05385 0.05418 0.05587 0.05653 0.05699 0.05709 0.06307 0.06337 0.06790 0.07122 0.07318 0.07694 0.09251 0.09424 0.09930 0.10311 0.10738 0.12705 0.12818 0.13171 0.15266 0.15961 0.15995 0.15998 0.16000 0.16000 0.16000 0.16005 0.16012 0.16022 0.16038 0.16093 0.16285 0.16973 0.18110 0.19973 0.20975 0.21949 0.22092 0.23175 0.23499 0.24365 0.24705 0.24980 0.25027 0.25506 0.27942 0.28374 0.28476 0.29200 0.29255 0.29507 0.29867 0.30027 0.31303 0.32718 0.34410 0.34489 0.34506 0.34517 0.34557 0.34567 0.34573 0.34614 0.34664 0.34744 0.34798 0.34932 0.35107 0.35392 0.35516 0.35588 0.35761 0.35783 0.36084 0.36152 0.36244 0.36897 0.40890 0.43113 0.43273 0.46266 0.47087 0.47556 0.48053 0.50949 0.52248 0.53230 0.55103 0.57189 0.60679 0.64280 -2.03318565e-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 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0.00013 0.00017 0.00019 0.00014 0.00018 0.00020 0.00013 0.00017 0.00019 -0.00017 -0.00019 -0.00019 -0.00019 -0.00021 -0.00021 -0.00019 -0.00021 -0.00022 -0.00057 -0.00050 -0.00062 -0.00055 -0.00066 -0.00059 0.00009 0.00014 0.00002 0.00007 -0.00010 -0.00009 -0.00003 -0.00003 -0.00000 0.00001 -0.00004 -0.00004 0.00000 -0.00000 0.00000 -0.00000 -0.00003 -0.00002 -0.00003 -0.00003 0.00002 0.00002 0.00003 0.00003 3.34602 2.72826 1.83789 2.56929 2.77815 2.53789 2.50052 2.50917 2.56571 2.96400 2.97272 2.90192 2.91844 2.89724 2.91394 2.94008 2.92222 2.06369 2.90068 2.06600 2.06672 2.06613 2.06314 2.05622 2.06297 2.85675 2.06459 2.06195 2.06868 2.06047 2.06910 2.06188 2.06658 2.06726 2.64155 2.64692 2.03883 2.63656 2.04978 2.63126 2.05104 2.62533 2.04672 2.63000 2.04683 2.03958 1.86477 2.14208 1.90474 2.23613 1.80132 1.79825 1.84219 1.88797 1.89391 1.83725 1.95862 2.03350 1.75538 1.98355 1.95539 1.95613 1.91991 1.89128 1.83189 2.04439 1.84775 1.96216 1.91234 1.86034 1.83015 1.90617 1.95046 1.92848 1.96990 1.87850 1.85147 1.91493 1.95351 1.91910 1.96438 1.86097 1.98911 1.84820 1.88633 1.94341 1.89657 1.89754 1.94789 1.92554 1.91781 1.91054 1.88715 1.87300 1.94961 1.95210 1.91077 1.88748 1.87486 1.88633 1.97517 1.94893 1.90486 1.88407 1.87520 1.87142 2.12281 2.09724 2.06283 1.92660 2.14249 2.21403 2.11857 2.08926 2.07535 2.11919 2.08702 2.07698 2.07351 2.10553 2.10414 2.07302 2.10693 2.10324 1.99384 2.12762 2.16172 2.08268 2.08127 2.11923 3.07265 -1.25102 0.96999 3.12658 0.00633 0.64174 2.78396 -1.46837 -2.52547 -0.38326 1.64760 -0.00526 -3.13527 -3.12404 0.02914 -0.00552 3.13546 0.00176 3.13118 0.00251 -3.13846 1.33608 -0.75737 -2.90845 -0.65884 -2.75229 1.37981 -2.88736 1.30237 -0.84871 -1.62579 2.46713 0.39657 0.33703 -1.85323 2.35939 2.51948 0.32922 -1.74134 -1.11122 3.08271 0.99318 -3.14003 1.05390 -1.03563 1.02359 -1.06566 3.12799 0.74137 -1.32560 2.88110 2.85444 0.78747 -1.28901 -1.32342 2.89280 0.81632 -1.10830 1.01016 3.10046 -3.08391 -0.96544 1.12486 1.07744 -3.08728 -0.99698 -0.87863 1.25159 -2.96567 1.05835 -3.09462 -1.02870 -3.08087 -0.95066 1.11527 0.12357 -1.94862 2.27231 2.36434 0.29215 -1.77011 -1.85367 2.35733 0.29507 -3.09666 1.05839 -1.00335 1.06270 -1.06544 -3.12718 -1.03286 3.12219 1.06044 -0.54864 1.52079 -2.69051 1.50318 -2.71058 -0.63869 -2.67573 -0.60629 1.46559 -1.82795 1.28715 0.30881 -2.85927 2.34397 -0.82411 3.11138 -0.03140 -0.00423 3.13618 -3.11144 0.03110 0.00456 -3.13609 -0.00046 3.14122 -3.14088 0.00081 -0.00019 -3.13932 3.14047 0.00133 -3.14004 0.00506 0.00145 -3.13663 3.14036 -0.00474 -0.00368 3.13440 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.001682 0.000337 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.013807e-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 1.7706 1.4438 0.9726 1.3596 1.4701 1.343 1.3232 1.3278 1.3577 1.5685 1.5731 1.5356 1.5444 1.5332 1.542 1.5558 1.5464 1.0921 1.535 1.0933 1.0937 1.0933 1.0918 1.0881 1.0917 1.5117 1.0925 1.0911 1.0947 1.0904 1.0949 1.0911 1.0936 1.0939 1.3979 1.4007 1.0789 1.3952 1.0847 1.3924 1.0854 1.3893 1.0831 1.3917 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 20 106.8444 122.7318 109.1336 128.1214 103.2083 103.0323 105.5477 108.1707 108.5105 105.2684 112.2237 116.5123 100.5758 113.6483 112.0378 112.0785 110.0016 108.3625 104.9585 117.1355 105.8703 112.4259 109.5696 106.5854 104.8618 109.2156 111.7518 110.4934 112.8656 107.631 106.0831 109.7173 111.9266 109.9571 112.5488 106.6267 113.967 105.8949 108.078 111.3494 108.6652 108.7219 111.6038 110.3281 109.8786 109.4673 108.1264 107.3163 111.7043 111.8465 109.48 108.1446 107.4218 108.079 113.1681 111.666 109.1386 107.9505 107.4412 107.2248 121.6292 120.1628 118.1912 110.3863 122.7552 126.8547 121.3851 119.7068 118.9081 121.4207 119.5775 119.0018 118.8047 120.6375 120.5578 118.7759 120.7176 120.5063 114.2382 121.9044 123.8574 119.3292 119.2492 121.4213 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 176.0406 -71.6872 55.566 179.1436 0.3684 36.7881 159.5283 -84.1112 -144.6828 -21.9426 94.4179 -0.3053 -179.639 -178.9956 1.6707 -0.3221 179.6478 0.1011 179.4007 0.1471 -179.8221 76.5496 -43.3963 -166.6449 -37.7486 -157.6945 79.0569 -165.4384 74.6157 -48.6329 -93.1431 141.3617 22.731 19.3162 -106.179 135.1902 144.3677 18.8725 -99.7583 -63.6712 176.6222 56.9 -179.9116 60.3818 -59.3404 58.6405 -61.066 179.2118 42.4705 -75.9591 165.0669 163.5399 45.1103 -73.8636 -75.8345 165.7359 46.7619 -63.5003 57.8782 177.6437 -176.6936 -55.3152 64.4504 61.7354 -176.8861 -57.1206 -50.3514 71.7026 -169.9292 60.6296 -177.3164 -58.9481 -176.531 -54.477 63.8912 7.071 -111.6583 130.1823 135.4587 16.7293 -101.43 -106.2186 135.052 16.8927 -177.4327 60.6319 -57.4984 60.88 -61.0555 -179.1857 -59.1863 178.8783 60.748 -31.4253 87.1458 -154.1436 86.1363 -155.2926 -36.582 -153.2971 -34.726 83.9847 -104.7014 73.7769 17.7292 -163.7926 134.3377 -47.184 178.2635 -1.807 -0.2438 179.6857 -178.267 1.787 0.2629 -179.6831 -0.0266 179.9786 -179.9566 0.0485 -0.011 -179.8699 179.9353 0.0764 -179.9098 0.2911 0.085 -179.714 179.9281 -0.2727 -0.2127 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0551862627 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:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;3;4;5;2;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.7953,3.4175,1.2985;-2.6316,-1.452,1.1626;-1.0278,-2.826,-.8834;-.831,-3.3568,.326;.568,-4.2747,-1.1511;-2.207,-.7959,-.0159;-3.3223,.2402,-.34;-.9413,.0633,.3174;-3.0136,1.3308,.693;-1.4933,1.464,.6707;-2.0486,-1.8246,-1.1406;.1695,.138,-.7409;-4.7362,-.3118,-.1851;-3.188,.8083,-1.7567;1.335,.957,-.2569;-.1876,-3.386,-1.7543;1.5945,2.2264,-.7628;2.1775,.4632,.7377;2.6549,2.9899,-.2935;3.2404,1.2089,1.221;.1373,-4.216,.1204;3.469,2.4736,.6999;-.4912,-.3839,1.2081;-3.3603,1.0175,1.6805;-3.5206,2.2702,.4617;-1.1968,2.1899,-.091;-1.0945,1.8371,1.6144;-1.7801,-1.3534,-2.0836;-3.0015,-2.3379,-1.2917;-.2093,.5666,-1.6712;.535,-.8606,-.9848;-4.9305,-1.1448,-.8651;-4.9444,-.651,.8281;-5.465,.4656,-.4249;-2.1887,1.1719,-1.9978;-3.4602,.0761,-2.5196;-3.8684,1.6532,-1.8782;-1.9949,-2.1574,1.3547;-.16,-3.115,-2.7982;.9653,2.6355,-1.544;2.0097,-.5267,1.1462;2.8384,3.9747,-.7017;3.8818,.8057,1.9932;.5423,-4.8195,.9176; 0.000000 8.882024 0.000000 8.812009 2.940520 0.000000 8.859588 2.751495 1.335348 0.000000 9.112689 4.853727 2.171842 2.231891 0.000000 8.277261 1.414101 2.502885 2.927188 4.592511 0.000000 8.869940 2.366111 3.868053 4.425922 6.014712 1.556451 0.000000 6.717358 2.422290 3.130090 3.421849 4.822085 1.565613 2.476387 0.000000 8.105551 2.847881 4.869107 5.183868 6.902953 2.382502 1.533634 2.458068 0.000000 6.614959 3.168682 4.586547 4.878274 6.364023 2.467375 2.421644 1.546477 1.526233 0.000000 8.959279 2.404875 1.452950 2.445629 3.584678 1.532364 2.554713 2.629793 3.774936 3.795264 0.000000 6.026005 3.741313 3.199889 3.788491 4.449638 2.654287 3.516170 1.536013 3.689269 2.552584 2.988574 0.000000 10.342086 2.746938 4.534478 4.978392 6.691241 2.580699 1.525720 3.846323 2.537068 3.794990 3.228725 4.957489 0.000000 8.937323 3.733737 4.317081 5.219293 6.349100 2.562461 1.532229 3.147130 2.510952 3.032214 2.934251 3.571230 2.474149 0.000000 4.521866 4.853074 4.504088 4.862114 5.362745 3.959334 4.712838 2.512009 4.466772 3.019403 4.468465 1.504470 6.202753 4.767466 0.000000 8.968675 4.268723 1.333356 2.177713 1.313332 3.715933 4.997537 4.093560 6.018622 5.577435 2.505551 3.684162 5.709863 5.156900 4.839662 0.000000 3.989076 5.924350 5.693685 6.183876 6.593097 4.913609 5.319648 3.503774 4.914883 3.488701 5.461307 2.528360 6.844996 5.086389 1.390877 5.971417 0.000000 3.986910 5.193899 4.870434 4.879835 5.348425 4.623556 5.608866 3.172374 5.263327 3.805448 5.159685 2.514798 7.017974 5.927060 1.393923 5.159476 2.387513 0.000000 2.701600 7.056761 6.909089 7.267439 7.606945 6.168248 6.579485 4.676667 5.988089 4.523912 6.783828 3.809315 8.095735 6.406229 2.424074 7.132046 1.388379 2.770483 0.000000 2.702208 6.447029 6.239113 6.182423 6.545092 5.934888 6.814967 4.428957 6.277389 4.772408 6.538556 3.798179 8.241077 7.095852 2.424492 6.458843 2.771186 1.385386 2.410075 0.000000 9.019761 4.048803 2.072953 1.310705 1.343750 4.148621 5.660248 4.417495 6.404933 5.934979 3.476638 4.438498 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0.3827233 0.1478280 0.1182662 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 639 638 638 638 639 MxSgAt= 44 MxSgA2= 44. 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= 1.20D-06 NBF= 624 NBsUse= 622 1.00D-06 EigRej= 8.74D-07 NBFU= 622 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 639 638 638 638 639 MxSgAt= 44 MxSgA2= 44. 1 -9.69858435e-01 -8.55475538e-01 1.47359279e+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 0.011816702 0.008425528 0.005313676 -0.005690482 -0.006145348 0.012960162 -0.004649055 0.006626134 -0.007533906 -0.005847125 0.000991702 0.017440370 0.011742003 -0.009568284 -0.004194836 0.003290089 0.004074343 -0.010679690 -0.003729619 0.000952269 -0.001413687 0.002819704 -0.000697177 0.002694469 -0.002388775 0.004114853 0.003570303 0.001755712 0.005526585 0.002090493 -0.005906607 0.002552056 -0.005279492 0.001191394 -0.002304792 -0.005072047 -0.004779845 -0.001636580 0.000240131 0.000681314 0.002692102 -0.006301212 -0.000983826 -0.001652044 -0.001518019 -0.000930621 0.004547924 -0.015719908 -0.002358413 0.002217346 -0.003603951 -0.000115959 -0.004556843 0.002119654 0.000137843 0.004529833 -0.002412863 0.002430828 -0.002604392 0.003640114 0.007511082 -0.010464284 0.011391835 -0.006048792 -0.004152579 -0.002608228 -0.001088289 -0.000753179 -0.000583030 0.000053673 -0.001446997 0.000341327 -0.000784033 0.000782227 -0.000826212 0.000379036 -0.000496216 -0.000719218 0.000593770 0.000051705 0.001099089 0.000857349 0.000939636 0.000694383 -0.000073396 0.000003662 0.001550643 -0.000800347 0.000330697 0.000075580 -0.000130544 -0.001061773 0.000826652 0.000475725 -0.001286999 -0.000863266 0.000974852 -0.000717291 0.001499877 -0.000733040 0.002088609 -0.000404857 0.000907399 -0.000183343 0.001123219 -0.000516323 -0.001456673 -0.000396526 -0.001417875 0.001295277 0.000615111 0.001472547 -0.002083587 0.000169027 -0.000220784 0.000418790 -0.000048057 -0.001080518 0.000100651 -0.000606982 -0.000851027 -0.000973576 0.000083496 0.000718226 0.001117291 -0.000066926 0.001134649 0.000131321 0.000723008 0.000181396 -0.000268582 0.000590296 0.017440370 0.004254860 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1361.07458621279 -1361.07459042665 -0.000004213859 -1361.07459046117 -0.000000034523 -1361.07459047304 -0.000000011867 -1361.07459047411 -0.000000001074 -1361.07459047443 -0.000000000319 -1361.07459047439 0.000000000038 -1361.07459047438 0.000000000015 -1361.07459047 8 1.355965419702e+03 -7.129025979549e+03 2.441185761564e+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) PT120626.900S 2021-07-27T00:28:12.000 Mulliken charges: 1 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 Cl O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.327341 -0.325309 0.121669 -0.214026 -0.246767 0.606699 0.483380 0.069264 -0.635950 -0.605851 -0.589366 -0.826294 -0.442153 -0.690797 0.796431 -0.006091 -0.264724 -0.649754 -0.578549 -0.852339 -0.063994 0.744862 0.164411 0.165450 0.160629 0.173014 0.160184 0.181491 0.217666 0.153733 0.181547 0.152603 0.167766 0.150532 0.156473 0.154832 0.161552 0.322918 0.182909 0.149664 0.166035 0.172210 0.174643 0.172054 -0.00000 -101.55569 -19.11287 -14.41086 -14.35221 -14.31785 -10.24548 -10.23723 -10.23406 -10.22935 -10.21905 -10.18698 -10.18577 -10.18561 -10.18031 -10.18005 -10.18002 -10.17207 -10.16919 -10.15529 -10.15340 -10.15294 -10.14746 -9.47025 -7.23464 -7.22519 -7.22489 -1.09436 -1.02083 -0.91548 -0.89380 -0.85861 -0.84803 -0.83657 -0.78502 -0.75929 -0.75205 -0.74453 -0.69898 -0.68082 -0.66169 -0.64131 -0.63375 -0.62314 -0.60774 -0.59011 -0.56799 -0.53730 -0.52764 -0.51702 -0.50443 -0.48818 -0.48420 -0.47222 -0.46621 -0.46116 -0.44891 -0.43922 -0.43279 -0.43019 -0.42225 -0.41755 -0.41404 -0.40850 -0.39756 -0.38817 -0.38243 -0.37502 -0.36992 -0.36123 -0.35415 -0.35205 -0.34942 -0.33997 -0.32646 -0.32224 -0.31931 -0.31625 -0.31223 -0.30393 -0.30008 -0.29463 -0.28145 -0.27055 -0.26668 -0.24391 -0.02505 -0.02125 -0.01588 0.00195 0.00903 0.01102 0.01562 0.01933 0.02190 0.02963 0.03533 0.03598 0.03912 0.04597 0.04815 0.05232 0.05635 0.05858 0.06031 0.06074 0.06557 0.07026 0.07595 0.07959 0.08047 0.08520 0.08655 0.09375 0.09565 0.09741 0.10345 0.10928 0.11069 0.11514 0.11721 0.11833 0.12252 0.12572 0.12746 0.13286 0.13660 0.14005 0.14215 0.14303 0.14436 0.14519 0.15141 0.15372 0.15927 0.16338 0.16503 0.16705 0.17265 0.17372 0.17761 0.17875 0.18130 0.18389 0.18672 0.18944 0.19182 0.19483 0.19543 0.19902 0.20229 0.20416 0.20717 0.21014 0.21050 0.21592 0.21731 0.22125 0.22292 0.22558 0.22731 0.22836 0.23267 0.23763 0.23836 0.24032 0.24154 0.24423 0.24682 0.25256 0.25359 0.25658 0.26152 0.26228 0.26413 0.26826 0.27203 0.27238 0.27678 0.27870 0.28085 0.28421 0.28814 0.29022 0.29243 0.29916 0.30370 0.30572 0.30675 0.30801 0.31385 0.31529 0.31761 0.32143 0.32542 0.33133 0.33814 0.34174 0.34472 0.34639 0.35307 0.35653 0.36103 0.36285 0.36348 0.37023 0.38099 0.38927 0.39734 0.40349 0.41319 0.41645 0.42084 0.42632 0.43181 0.44037 0.44461 0.44630 0.45049 0.45720 0.46069 0.46233 0.46598 0.46812 0.48241 0.49195 0.50201 0.50419 0.52270 0.53045 0.53319 0.53968 0.54200 0.54843 0.55877 0.56080 0.56641 0.56797 0.57761 0.58494 0.59283 0.59568 0.60109 0.60429 0.61370 0.61598 0.62350 0.62618 0.63206 0.63626 0.64476 0.64974 0.65526 0.66436 0.66770 0.67196 0.67297 0.68024 0.68534 0.68823 0.69248 0.69669 0.70425 0.70877 0.71330 0.71612 0.72382 0.72497 0.72754 0.73244 0.73460 0.74531 0.74717 0.75192 0.75666 0.76221 0.76823 0.77087 0.77710 0.77845 0.79051 0.79427 0.79859 0.80586 0.81325 0.82020 0.82977 0.83247 0.84126 0.84267 0.84816 0.85721 0.86324 0.86512 0.86991 0.87439 0.87798 0.88455 0.88885 0.89978 0.90674 0.91627 0.92503 0.92888 0.93418 0.94326 0.94549 0.95380 0.95844 0.96698 0.97184 0.98375 0.99455 1.01184 1.01619 1.02288 1.03057 1.04968 1.06302 1.07337 1.08265 1.08774 1.09220 1.09994 1.10895 1.11814 1.12042 1.13669 1.14134 1.14988 1.16532 1.18267 1.19025 1.19476 1.20296 1.21648 1.22197 1.23051 1.25117 1.26477 1.27280 1.28917 1.29615 1.30308 1.30990 1.31794 1.33622 1.34873 1.36316 1.37474 1.38089 1.38980 1.41539 1.41881 1.43360 1.44569 1.46023 1.47150 1.48468 1.49034 1.50547 1.51068 1.51120 1.52337 1.52920 1.54325 1.55205 1.55479 1.55792 1.56558 1.57468 1.57855 1.58926 1.59346 1.60247 1.61387 1.62178 1.62739 1.63253 1.63909 1.64537 1.65496 1.66247 1.66832 1.67744 1.68099 1.68661 1.69299 1.70033 1.70481 1.71192 1.72300 1.73403 1.73942 1.74652 1.75503 1.76022 1.76601 1.76948 1.77459 1.78428 1.79460 1.79868 1.80650 1.81525 1.82077 1.83580 1.83946 1.84506 1.85562 1.86046 1.87136 1.88892 1.89838 1.90398 1.90528 1.92281 1.92881 1.93566 1.94000 1.94682 1.96227 1.96572 1.97676 1.98016 1.99115 2.00422 2.01145 2.01998 2.02853 2.04773 2.06340 2.06980 2.07676 2.08870 2.09461 2.10799 2.12274 2.12665 2.13655 2.16327 2.17770 2.18383 2.19174 2.20227 2.21212 2.22101 2.23619 2.24996 2.27109 2.27385 2.28042 2.28888 2.29839 2.30589 2.31510 2.33378 2.33641 2.35608 2.35940 2.37317 2.37917 2.40272 2.41039 2.41921 2.42488 2.43873 2.44474 2.45213 2.46073 2.46750 2.48859 2.49573 2.52350 2.53407 2.53651 2.54480 2.55180 2.56167 2.56522 2.58482 2.59415 2.59698 2.60222 2.61027 2.62437 2.62732 2.63631 2.64356 2.65001 2.66615 2.67553 2.68187 2.68684 2.70090 2.70671 2.71351 2.73100 2.73606 2.74319 2.75057 2.75704 2.76285 2.77111 2.77719 2.78071 2.79849 2.81720 2.82640 2.83219 2.84295 2.85157 2.86641 2.87245 2.88056 2.89789 2.91006 2.91731 2.92058 2.93042 2.93523 2.94376 2.94767 2.96119 2.96246 2.97250 2.99939 3.03618 3.05350 3.06491 3.08335 3.09312 3.10115 3.10392 3.13062 3.13425 3.14481 3.16089 3.17490 3.20343 3.20466 3.22486 3.23639 3.25367 3.28208 3.29134 3.31135 3.36240 3.37881 3.40131 3.43712 3.49427 3.50561 3.52561 3.55873 3.56698 3.60918 3.66981 3.68600 3.70069 3.72129 3.75602 3.78516 3.81103 3.81365 3.81862 3.82721 3.84330 3.85354 3.88007 3.89094 3.92518 3.94224 3.96613 3.99687 4.03505 4.07224 4.10933 4.13515 4.15694 4.16118 4.18674 4.25309 4.29761 4.35215 4.36584 4.39344 4.45303 4.47684 4.66625 4.80577 4.84202 5.08190 5.20844 5.44350 5.47611 5.70369 9.77780 23.57424 23.77582 23.80503 23.89411 23.90093 23.92771 23.93880 23.94946 23.96292 23.97076 23.97882 23.99265 24.01696 24.02220 24.07505 24.09794 24.17797 25.83255 26.11593 26.59492 35.49293 35.53536 35.67611 50.02083 215.76952 1-A. Mulliken charges: 1 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 Cl O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.334564 -0.347345 0.110237 -0.225499 -0.253581 0.649693 0.498054 -0.019532 -0.654072 -0.562764 -0.576951 -0.749374 -0.443501 -0.690255 0.700984 -0.001741 -0.298188 -0.543527 -0.574689 -0.931781 -0.070400 0.764963 0.167698 0.167014 0.161484 0.171046 0.161610 0.183615 0.220532 0.154466 0.183883 0.152660 0.168748 0.151520 0.157124 0.155279 0.162388 0.325527 0.186681 0.152770 0.169504 0.174778 0.177835 0.178540 -0.00000 -1.08873339e+00 -8.68128393e-01 1.53199351e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.7673 -2.2066 3.8939 5.2621 -162.1619 -150.7866 -136.6280 1.5880 -10.3813 -10.7919 -12.3031 -0.9277 13.2308 1.5880 -10.3813 -10.7919 -121.3755 -80.0867 10.6799 28.4785 -6.8571 42.3138 0.7536 15.9182 -30.3702 -6.7979 -8965.9911 -3511.1433 -800.9670 -51.4472 -78.6763 151.1341 -203.3178 -41.1754 -2.9431 -1935.5323 -1501.7855 -619.5477 -72.2332 45.0888 -51.3540 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1361.0745905 5.227E-9 5.888E-6 -7.325177,-3.6643736,10.9895506,-5.3290367,8.4768377,-4.6488804 C01 [X(C17H22Cl1N3O1)] -1.2209155 0.3017559 -1.6444756 0.000010397 0.000008035 -0.000002640 -0.000007491 0.000008709 -0.000000208 0.000012641 -0.000012123 -0.000010724 0.000009770 -0.000004820 0.000007366 -0.000002730 -0.000003010 0.000008619 0.000001052 -0.000002072 0.000007454 0.000002619 -0.000002881 0.000006050 -0.000000818 0.000000177 -0.000008374 0.000004141 -0.000002360 -0.000008138 -0.000002522 -0.000009656 -0.000000379 0.000000981 0.000007905 0.000015806 -0.000011728 -0.000003402 0.000011513 0.000008350 0.000000284 0.000002534 0.000000148 -0.000000923 0.000012240 0.000001085 0.000006422 -0.000002672 -0.000005161 0.000006998 0.000013275 -0.000005139 -0.000007532 -0.000009204 -0.000003042 -0.000001859 0.000000612 0.000012301 0.000009799 -0.000000790 0.000010222 0.000000742 0.000002398 -0.000011556 0.000012372 -0.000009400 -0.000015522 -0.000005212 -0.000013739 -0.000001209 -0.000000812 0.000003690 -0.000003219 0.000001537 0.000005151 -0.000002757 0.000000034 0.000004211 0.000002304 0.000006316 -0.000005610 0.000003400 0.000005210 -0.000003485 -0.000002846 -0.000004401 -0.000003786 -0.000003247 -0.000000205 -0.000002268 -0.000002580 0.000000432 -0.000003088 0.000003486 -0.000002570 -0.000009827 -0.000001938 -0.000001960 0.000002493 -0.000001581 -0.000000106 0.000005272 -0.000002188 0.000001887 0.000001976 0.000001141 -0.000002646 -0.000004954 -0.000000646 -0.000005414 -0.000001825 -0.000000890 0.000001475 -0.000002544 0.000008351 -0.000000762 0.000001762 -0.000000006 -0.000003796 0.000000431 -0.000003255 -0.000000907 -0.000003253 0.000000344 0.000000012 -0.000000901 -0.000001999 -0.000000951 -0.000005915 -0.000000211 0.000001719 -0.000003171 0.000001550 0.000000313 0.000004045 297.6543999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;3;4;5;2;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.8585,3.3912,1.3246;-2.6541,-1.458,1.1705;-1.0115,-2.825,-.8776;-.7636,-3.3166,.3655;.6156,-4.2724,-1.1357;-2.2265,-.7845,-.0328;-3.3569,.2531,-.3581;-.9581,.0794,.3127;-3.0437,1.3493,.6836;-1.5153,1.4899,.6599;-2.0612,-1.8309,-1.1446;.1678,.134,-.746;-4.7737,-.3095,-.1945;-3.2234,.8263,-1.7834;1.3484,.9444,-.2616;-.1817,-3.4108,-1.7562;1.5956,2.2357,-.7365;2.2109,.4201,.7096;2.6662,2.9927,-.2596;3.2853,1.1575,1.2004;.2212,-4.1762,.1599;3.4971,2.4418,.7079;-.5236,-.3725,1.2068;-3.3822,1.017,1.6686;-3.5602,2.2857,.4544;-1.2183,2.2043,-.1126;-1.1148,1.8656,1.6035;-1.7961,-1.3645,-2.0913;-3.007,-2.3618,-1.2682;-.2086,.5607,-1.6787;.5172,-.8754,-.9684;-4.9689,-1.1255,-.8976;-4.9482,-.6821,.8152;-5.5054,.4796,-.3967;-2.2209,1.1954,-2.0055;-3.4854,.0846,-2.5431;-3.9149,1.6661,-1.8985;-1.9967,-2.1507,1.3545;-.1868,-3.1768,-2.8094;.9462,2.6639,-1.4924;2.0429,-.5823,1.0904;2.8467,3.9919,-.6364;3.9464,.74,1.95;.661,-4.7432,.9661; Gaussian 16 GINC-DEPAZ07 PAULAPLA Optimization metconazole_trans CONF15 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:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;3;4;5;2;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.8585,3.3912,1.3246;-2.6541,-1.458,1.1705;-1.0115,-2.825,-.8776;-.7636,-3.3166,.3655;.6156,-4.2724,-1.1357;-2.2265,-.7845,-.0328;-3.3569,.2531,-.3581;-.9581,.0794,.3127;-3.0437,1.3493,.6836;-1.5153,1.4899,.6599;-2.0612,-1.8309,-1.1446;.1678,.134,-.746;-4.7737,-.3095,-.1945;-3.2234,.8263,-1.7834;1.3484,.9444,-.2616;-.1817,-3.4108,-1.7562;1.5956,2.2357,-.7365;2.2109,.4201,.7096;2.6662,2.9927,-.2596;3.2853,1.1575,1.2004;.2212,-4.1762,.1599;3.4971,2.4418,.7079;-.5236,-.3725,1.2068;-3.3822,1.017,1.6686;-3.5602,2.2857,.4544;-1.2183,2.2043,-.1126;-1.1148,1.8656,1.6035;-1.7961,-1.3645,-2.0913;-3.007,-2.3618,-1.2682;-.2086,.5607,-1.6787;.5172,-.8754,-.9684;-4.9689,-1.1255,-.8976;-4.9482,-.6821,.8152;-5.5054,.4796,-.3967;-2.2209,1.1954,-2.0055;-3.4854,.0846,-2.5431;-3.9149,1.6661,-1.8985;-1.9967,-2.1507,1.3545;-.1868,-3.1768,-2.8094;.9462,2.6639,-1.4924;2.0429,-.5823,1.0904;2.8467,3.9919,-.6364;3.9464,.74,1.95;.661,-4.7432,.9661; Optimization metconazole_trans CONF15 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/CONF15/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 1.7706 1.4438 0.9726 1.3596 1.4701 1.343 1.3232 1.3278 1.3577 1.5685 1.5731 1.5356 1.5444 1.5332 1.542 1.5558 1.5464 1.0921 1.535 1.0933 1.0937 1.0933 1.0918 1.0881 1.0917 1.5117 1.0925 1.0911 1.0947 1.0904 1.0949 1.0911 1.0936 1.0939 1.3979 1.4007 1.0789 1.3952 1.0847 1.3924 1.0854 1.3893 1.0831 1.3917 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 20 106.8444 122.7318 109.1336 128.1214 103.2083 103.0323 105.5477 108.1707 108.5105 105.2684 112.2237 116.5123 100.5758 113.6483 112.0378 112.0785 110.0016 108.3625 104.9585 117.1355 105.8703 112.4259 109.5696 106.5854 104.8618 109.2156 111.7518 110.4934 112.8656 107.631 106.0831 109.7173 111.9266 109.9571 112.5488 106.6267 113.967 105.8949 108.078 111.3494 108.6652 108.7219 111.6038 110.3281 109.8786 109.4673 108.1264 107.3163 111.7043 111.8465 109.48 108.1446 107.4218 108.079 113.1681 111.666 109.1386 107.9505 107.4412 107.2248 121.6292 120.1628 118.1912 110.3863 122.7552 126.8547 121.3851 119.7068 118.9081 121.4207 119.5775 119.0018 118.8047 120.6375 120.5578 118.7759 120.7176 120.5063 114.2382 121.9044 123.8574 119.3292 119.2492 121.4213 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 19 176.0406 -71.6872 55.566 179.1436 0.3684 36.7881 159.5283 -84.1112 -144.6828 -21.9426 94.4179 -0.3053 -179.639 -178.9956 1.6707 -0.3221 179.6478 0.1011 179.4007 0.1471 -179.8221 76.5496 -43.3963 -166.6449 -37.7486 -157.6945 79.0569 -165.4384 74.6157 -48.6329 -93.1431 141.3617 22.731 19.3162 -106.179 135.1902 144.3677 18.8725 -99.7583 -63.6712 176.6222 56.9 -179.9116 60.3818 -59.3404 58.6405 -61.066 179.2118 42.4705 -75.9591 165.0669 163.5399 45.1103 -73.8636 -75.8345 165.7359 46.7619 -63.5003 57.8782 177.6437 -176.6936 -55.3152 64.4504 61.7354 -176.8861 -57.1206 -50.3514 71.7026 -169.9292 60.6296 -177.3164 -58.9481 -176.531 -54.477 63.8912 7.071 -111.6583 130.1823 135.4587 16.7293 -101.43 -106.2186 135.052 16.8927 -177.4327 60.6319 -57.4984 60.88 -61.0555 -179.1857 -59.1863 178.8783 60.748 -31.4253 87.1458 -154.1436 86.1363 -155.2926 -36.582 -153.2971 -34.726 83.9847 -104.7014 73.7769 17.7292 -163.7926 134.3377 -47.184 178.2635 -1.807 -0.2438 179.6857 -178.267 1.787 0.2629 -179.6831 -0.0266 179.9786 -179.9566 0.0485 -0.011 -179.8699 179.9353 0.0764 -179.9098 0.2911 0.085 -179.714 179.9281 -0.2727 -0.2127 179.5865 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00140 0.00204 0.00283 0.00322 0.00407 0.00462 0.00689 0.00795 0.00978 0.01572 0.01701 0.01720 0.01752 0.01904 0.02041 0.02204 0.02250 0.02338 0.02541 0.02637 0.02864 0.02878 0.03603 0.03860 0.03926 0.04046 0.04071 0.04291 0.04352 0.04423 0.04476 0.04571 0.04631 0.04698 0.04857 0.04939 0.05106 0.05236 0.05481 0.05725 0.05933 0.06408 0.06624 0.07255 0.07306 0.07514 0.07986 0.08550 0.09015 0.09572 0.10391 0.10892 0.11240 0.11506 0.11666 0.11811 0.11865 0.11948 0.12182 0.12428 0.12582 0.14034 0.14412 0.14979 0.15063 0.15195 0.15501 0.17374 0.18049 0.18870 0.19180 0.19233 0.19309 0.19809 0.20198 0.20406 0.20788 0.22350 0.23382 0.23580 0.24780 0.24930 0.25742 0.26343 0.26719 0.27286 0.27832 0.28257 0.29461 0.29580 0.31220 0.31824 0.32715 0.32833 0.32938 0.33096 0.33192 0.33303 0.33403 0.33502 0.33611 0.33813 0.33868 0.34405 0.34484 0.34543 0.34992 0.35215 0.35338 0.35645 0.35930 0.36086 0.36509 0.36975 0.37203 0.40798 0.40995 0.41837 0.43238 0.46138 0.46321 0.46897 0.49083 0.50232 0.53696 0.57078 Angle between quadratic step and forces= 76.32 degrees. 1 2 0.00043909 0.00000013 0.00000008 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 3.34598 2.72830 1.83788 2.56930 2.77813 2.53791 2.50054 2.50918 2.56573 2.96400 2.97270 2.90194 2.91846 2.89723 2.91395 2.94009 2.92226 2.06369 2.90071 2.06599 2.06672 2.06611 2.06314 2.05622 2.06297 2.85674 2.06458 2.06193 2.06867 2.06047 2.06910 2.06187 2.06657 2.06725 2.64156 2.64691 2.03883 2.63654 2.04978 2.63125 2.05104 2.62534 2.04672 2.63000 2.04683 2.03958 1.86479 2.14207 1.90474 2.23614 1.80133 1.79825 1.84216 1.88794 1.89387 1.83728 1.95867 2.03352 1.75538 1.98354 1.95543 1.95614 1.91989 1.89128 1.83187 2.04440 1.84778 1.96220 1.91235 1.86027 1.83018 1.90617 1.95044 1.92847 1.96988 1.87852 1.85150 1.91493 1.95349 1.91911 1.96435 1.86099 1.98910 1.84821 1.88632 1.94341 1.89656 1.89755 1.94785 1.92559 1.91774 1.91056 1.88716 1.87302 1.94961 1.95209 1.91079 1.88748 1.87486 1.88633 1.97516 1.94894 1.90483 1.88409 1.87520 1.87143 2.12283 2.09724 2.06283 1.92660 2.14248 2.21403 2.11857 2.08928 2.07534 2.11919 2.08702 2.07697 2.07353 2.10552 2.10413 2.07303 2.10692 2.10323 1.99383 2.12763 2.16172 2.08269 2.08129 2.11920 3.07249 -1.25118 0.96981 3.12665 0.00643 0.64207 2.78429 -1.46802 -2.52519 -0.38297 1.64790 -0.00533 -3.13529 -3.12406 0.02916 -0.00562 3.13545 0.00176 3.13113 0.00257 -3.13849 1.33604 -0.75741 -2.90850 -0.65884 -2.75229 1.37980 -2.88744 1.30229 -0.84880 -1.62565 2.46723 0.39673 0.33713 -1.85317 2.35951 2.51969 0.32939 -1.74111 -1.11127 3.08264 0.99309 -3.14005 1.05386 -1.03568 1.02347 -1.06580 3.12784 0.74125 -1.32574 2.88096 2.85431 0.78732 -1.28916 -1.32356 2.89264 0.81615 -1.10829 1.01016 3.10047 -3.08389 -0.96543 1.12487 1.07749 -3.08724 -0.99694 -0.87880 1.25145 -2.96582 1.05819 -3.09476 -1.02884 -3.08105 -0.95080 1.11511 0.12341 -1.94881 2.27211 2.36420 0.29198 -1.77029 -1.85386 2.35710 0.29483 -3.09678 1.05823 -1.00354 1.06256 -1.06562 -3.12738 -1.03300 3.12202 1.06025 -0.54848 1.52098 -2.69031 1.50336 -2.71037 -0.63848 -2.67554 -0.60608 1.46581 -1.82738 1.28765 0.30943 -2.85872 2.34464 -0.82352 3.11128 -0.03154 -0.00425 3.13611 -3.11135 0.03119 0.00459 -3.13606 -0.00046 3.14122 -3.14084 0.00085 -0.00019 -3.13932 3.14046 0.00133 -3.14002 0.00508 0.00148 -3.13660 3.14034 -0.00476 -0.00371 3.13438 0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 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-0.03139 -0.00422 3.13619 -3.11145 0.03110 0.00455 -3.13608 -0.00047 3.14123 -3.14089 0.00081 -0.00018 -3.13933 3.14046 0.00131 -3.14004 0.00506 0.00145 -3.13664 3.14036 -0.00474 -0.00368 3.13441 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.002356 0.000439 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.411577e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 646 A 624 A 624 985 646 85 85 1970.8607064033 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 -0.0550526887 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 8.942951 0.000000 8.828874 2.960030 0.000000 8.804654 2.770627 1.359614 0.000000 9.098664 4.891883 2.192964 2.251547 0.000000 8.335293 1.443753 2.520627 2.951305 4.632419 0.000000 8.953886 2.399690 3.904520 4.471167 6.071673 1.568481 0.000000 6.769432 2.444491 3.139323 3.401937 4.848949 1.573087 2.496848 0.000000 8.186863 2.875733 4.898215 5.202963 6.950124 2.394665 1.544383 2.469818 0.000000 6.684506 3.201147 4.608302 4.873811 6.400704 2.481669 2.440774 1.555831 1.534988 0.000000 9.013828 2.418753 1.470125 2.484220 3.623001 1.535639 2.576881 2.643760 3.797566 3.818596 0.000000 6.074511 3.764319 3.188132 3.742935 4.446230 2.661757 3.547912 1.546394 3.719421 2.578296 2.997989 0.000000 10.429854 2.770456 4.576955 5.043553 6.755391 2.596123 1.533151 3.868731 2.552576 3.818977 3.251943 4.991861 0.000000 9.030810 3.777263 4.364036 5.275588 6.415134 2.579318 1.541995 3.175347 2.528238 3.054073 2.969764 3.613209 2.493555 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3.570676 4.418163 4.932872 2.930920 3.427799 2.181464 3.773546 2.835396 3.071971 1.092528 4.878469 3.028226 2.140039 3.972405 2.635980 3.402616 4.023999 4.566453 5.099360 4.792364 3.048960 4.635061 4.331062 2.484540 3.646350 2.529220 4.067001 0.000000 6.504522 3.869279 2.479188 3.062531 3.402515 2.900283 4.080989 2.174710 4.512053 3.518125 2.755360 1.091127 5.377058 4.189511 2.121841 2.745439 3.300823 2.713446 4.481348 4.061826 3.500842 4.763787 2.463284 5.073504 5.351823 3.637122 4.097652 2.617524 3.836580 1.758924 0.000000 11.041633 3.121944 4.306950 4.907276 6.414589 2.895670 2.188665 4.359275 3.511650 4.603640 3.002290 5.291043 1.094695 2.764256 6.678177 5.373782 7.376773 7.518138 8.698357 8.817351 6.112458 9.326180 4.975668 3.700425 3.930499 5.076559 5.482395 3.398369 2.348374 5.110177 5.492305 0.000000 10.631217 2.447721 4.791132 4.965233 6.903045 2.852557 2.187135 4.093061 2.787703 4.065262 3.673589 5.410760 1.090355 3.464518 6.591830 6.064427 7.330928 7.244229 8.522785 8.445265 6.273767 9.005212 4.452729 2.463218 3.296176 4.806743 4.669842 4.341522 3.306031 5.497931 5.752318 1.769363 0.000000 10.901907 3.786904 5.598803 6.121823 7.784235 3.532908 2.160788 4.619673 2.825550 4.249464 4.214311 5.694413 1.094921 2.692732 6.870910 6.732405 7.322843 7.795461 8.550407 8.960285 7.401323 9.279898 5.302499 3.010341 2.787556 4.629824 5.019928 4.475634 3.882617 5.450304 6.199583 1.764919 1.768812 0.000000 8.125858 4.161127 4.347218 5.301246 6.220837 2.794883 2.211810 2.866006 2.816368 2.772857 3.150399 2.901473 3.472851 1.091097 3.980501 5.043562 4.154335 5.254886 5.491996 6.371605 6.285404 6.450748 3.957066 3.857368 3.005560 2.367727 3.833702 2.596340 3.716841 2.135140 3.586221 3.763715 4.349624 3.726733 0.000000 9.773142 4.106276 4.166483 5.237953 6.146738 2.939623 2.195180 3.813482 3.493740 4.014358 2.766467 4.071582 2.707470 1.093583 5.413936 4.873553 5.805865 6.568171 7.177297 7.810712 6.260901 8.054911 4.800366 4.314855 3.719575 3.942124 5.097625 2.271105 2.799787 3.422183 4.407071 2.524401 3.742362 2.973748 1.766889 0.000000 9.504608 4.557213 5.444427 6.315331 7.508194 3.512356 2.163457 4.018639 2.743438 3.511999 4.029094 4.510397 2.746542 1.093943 5.559053 6.303337 5.660458 6.773500 6.910618 7.855232 7.448228 7.895164 5.029928 3.664539 2.458781 3.278861 4.488230 3.702871 4.176738 3.873843 5.193069 3.147308 3.734364 2.488513 1.761452 1.761007 0.000000 8.815172 0.972565 2.531348 1.964148 4.186505 1.960631 3.249856 2.671593 3.714394 3.737427 2.520294 3.783782 3.674451 4.495983 4.835401 3.815577 6.042937 4.972826 7.127557 6.234327 3.232416 7.189654 2.313869 3.471693 4.789220 4.660969 4.119513 3.540011 2.818492 4.444005 3.652675 3.867484 3.340520 4.721907 4.747235 4.733288 5.369301 0.000000 9.256567 4.988144 2.129700 3.229919 2.155352 4.194356 5.274650 4.576561 6.391293 5.964797 2.845390 3.917264 6.008197 5.128157 5.082577 1.078900 6.063711 5.574087 7.259701 6.849790 3.159429 7.583615 4.909950 6.917414 7.202123 6.106744 6.764600 2.527788 3.315583 3.904887 3.030064 5.543592 6.483180 6.890387 4.888716 4.646310 6.179148 4.654747 0.000000 4.875555 6.086241 5.859919 6.491599 6.953273 4.907933 5.061104 3.682959 4.730967 3.474120 5.419227 2.750113 6.575862 4.565809 2.152521 6.184134 1.084698 3.388620 2.141561 3.871936 7.074048 3.376104 4.320364 5.607070 4.923433 2.607617 3.803820 4.909865 6.398059 2.406544 3.603476 7.049949 7.159903 6.898903 3.528486 5.234110 4.979043 6.320253 6.093552 0.000000 4.875543 4.778555 4.269975 3.984743 4.539758 4.419343 5.652759 3.169970 5.456190 4.140087 4.837087 2.720562 6.942001 6.162496 2.154236 4.588306 3.387934 1.085365 3.871836 2.140613 4.135315 3.377263 2.577641 5.685426 6.326480 4.455028 4.028155 5.047041 5.850739 3.747451 2.579190 7.308430 6.997227 7.766346 5.560981 6.648990 7.034482 4.341437 5.187621 4.290795 0.000000 2.872936 7.951389 7.836794 8.212933 8.574720 6.994041 7.248521 5.539444 6.589578 5.193061 7.632226 4.698102 8.761718 6.941400 3.416555 8.076261 2.158651 3.869579 1.083080 3.405931 8.616600 2.152470 5.814153 7.277572 6.719320 4.471450 5.023095 7.236307 8.662274 4.711116 5.406272 9.345636 9.204044 9.063795 5.947779 7.681088 7.261016 8.071820 8.081758 2.471552 4.954901 0.000000 2.872591 7.000315 6.729490 6.414843 6.763087 6.660392 7.674790 5.212621 7.129961 5.661915 7.230252 4.681184 9.041033 8.084012 3.417916 6.928656 3.870412 2.157017 3.405246 1.083137 6.422678 2.154196 4.665869 7.339268 7.808635 5.750834 5.196374 7.330543 8.266051 5.519363 4.783909 9.543173 9.078769 9.742264 7.340897 8.709142 8.801621 6.635593 7.421344 4.955046 2.471966 4.298078 0.000000 9.160559 4.671651 3.142617 2.103662 2.154325 5.000689 6.546745 5.128922 7.136085 6.609229 4.510716 5.192478 7.109234 7.325799 5.859036 3.145814 7.244063 5.397032 8.084963 6.462144 1.079297 7.728779 4.534775 7.072560 8.214982 7.277562 6.872817 5.176866 4.910960 5.990204 4.326969 6.946760 6.926649 8.195086 7.238943 7.267351 8.379951 3.733000 4.174520 7.809608 4.386159 9.145901 6.467404 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:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;3;4;5;2;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:6.1508,.004,-.3516;-2.6912,-.3563,-1.6421;-2.4623,1.8061,.3662;-2.3346,2.2887,-.8984;-1.9988,3.9369,.5983;-2.1625,-.6005,-.321;-2.5488,-2.082,.0193;-.592,-.5923,-.4119;-1.5086,-2.8478,-.8273;-.1943,-2.0814,-.6238;-2.7981,.4036,.6517;.1787,.0636,.7574;-3.987,-2.4468,-.3668;-2.351,-2.4027,1.5145;1.6706,.0581,.5132;-2.2622,2.8053,1.241;2.5193,-.83,1.1802;2.2337,.9347,-.423;3.8907,-.8549,.9247;3.5994,.9273,-.6945;-2.053,3.5674,-.7071;4.4127,.0254,-.0147;-.3477,-.0173,-1.3077;-1.8091,-2.82,-1.8781;-1.4384,-3.8981,-.5305;.3221,-2.4552,.2644;.4958,-2.2039,-1.461;-2.4756,.2223,1.6749;-3.8836,.2983,.6026;-.0389,-.4554,1.6938;-.1417,1.0996,.8782;-4.7188,-1.8585,.196;-4.1731,-2.2929,-1.4301;-4.1698,-3.502,-.1391;-1.367,-2.1158,1.8886;-3.1044,-1.9108,2.136;-2.4584,-3.4806,1.6675;-2.5176,.5784,-1.8468;-2.3067,2.6633,2.3096;2.1101,-1.5161,1.9139;1.5962,1.6373,-.9502;4.5373,-1.5479,1.4489;4.0231,1.6117,-1.4192;-1.8835,4.2436,-1.531; 0.3827233 0.1478280 0.1182662 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= 1.20D-06 NBF= 624 NBsUse= 622 1.00D-06 EigRej= 8.74D-07 NBFU= 622 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 638 638 638 638 638 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -1361.07459047444 -1361.07459047 1 1.355965419729e+03 -7.129025976870e+03 2.441185758858e+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. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 13610 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 2831155200 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 820000000 NMat= 132 IRICut= 330 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 4.56D-14 1.00D-09 XBig12= 2.23D+02 7.29D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 4.56D-14 1.00D-09 XBig12= 3.59D+01 1.14D+00. 132 vectors produced by pass 2 Test12= 4.56D-14 1.00D-09 XBig12= 2.75D-01 4.46D-02. 132 vectors produced by pass 3 Test12= 4.56D-14 1.00D-09 XBig12= 1.34D-03 2.89D-03. 132 vectors produced by pass 4 Test12= 4.56D-14 1.00D-09 XBig12= 2.80D-06 2.41D-04. 113 vectors produced by pass 5 Test12= 4.56D-14 1.00D-09 XBig12= 5.02D-09 9.50D-06. 37 vectors produced by pass 6 Test12= 4.56D-14 1.00D-09 XBig12= 7.13D-12 2.82D-07. 3 vectors produced by pass 7 Test12= 4.56D-14 1.00D-09 XBig12= 7.47D-15 8.79D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 813 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 309.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 343.222 6.183 309.048 -10.094 -24.535 277.385 357.124 3.659 335.596 -11.498 -32.474 322.809 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT116832.400S 2021-07-27T03:03:49.000 -101.55569 -19.11287 -14.41086 -14.35221 -14.31785 -10.24548 -10.23723 -10.23406 -10.22935 -10.21905 -10.18698 -10.18577 -10.18561 -10.18031 -10.18005 -10.18002 -10.17207 -10.16919 -10.15529 -10.15340 -10.15294 -10.14746 -9.47025 -7.23464 -7.22519 -7.22489 -1.09436 -1.02083 -0.91548 -0.89380 -0.85861 -0.84803 -0.83657 -0.78502 -0.75929 -0.75205 -0.74453 -0.69898 -0.68082 -0.66169 -0.64131 -0.63375 -0.62314 -0.60774 -0.59011 -0.56799 -0.53730 -0.52764 -0.51702 -0.50443 -0.48818 -0.48420 -0.47222 -0.46621 -0.46116 -0.44891 -0.43922 -0.43279 -0.43019 -0.42225 -0.41755 -0.41404 -0.40850 -0.39756 -0.38817 -0.38243 -0.37502 -0.36992 -0.36123 -0.35415 -0.35205 -0.34942 -0.33997 -0.32646 -0.32224 -0.31931 -0.31625 -0.31223 -0.30393 -0.30008 -0.29463 -0.28145 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2.33641 2.35607 2.35940 2.37317 2.37917 2.40272 2.41039 2.41921 2.42488 2.43873 2.44474 2.45213 2.46073 2.46750 2.48859 2.49573 2.52350 2.53407 2.53651 2.54480 2.55180 2.56167 2.56522 2.58482 2.59415 2.59698 2.60222 2.61027 2.62437 2.62732 2.63631 2.64356 2.65001 2.66615 2.67553 2.68187 2.68684 2.70090 2.70671 2.71351 2.73100 2.73606 2.74319 2.75057 2.75704 2.76285 2.77111 2.77719 2.78071 2.79849 2.81720 2.82640 2.83219 2.84295 2.85157 2.86641 2.87245 2.88056 2.89789 2.91006 2.91731 2.92058 2.93042 2.93523 2.94376 2.94767 2.96119 2.96246 2.97250 2.99939 3.03618 3.05350 3.06491 3.08335 3.09312 3.10115 3.10392 3.13062 3.13425 3.14481 3.16089 3.17490 3.20343 3.20466 3.22486 3.23639 3.25367 3.28208 3.29134 3.31135 3.36240 3.37881 3.40131 3.43712 3.49427 3.50561 3.52561 3.55873 3.56698 3.60918 3.66981 3.68600 3.70069 3.72129 3.75602 3.78516 3.81103 3.81365 3.81862 3.82721 3.84330 3.85354 3.88007 3.89094 3.92518 3.94224 3.96613 3.99687 4.03505 4.07224 4.10933 4.13515 4.15694 4.16118 4.18674 4.25309 4.29761 4.35215 4.36584 4.39344 4.45303 4.47684 4.66625 4.80577 4.84202 5.08190 5.20844 5.44350 5.47611 5.70369 9.77780 23.57424 23.77582 23.80503 23.89411 23.90093 23.92771 23.93880 23.94946 23.96292 23.97076 23.97882 23.99265 24.01696 24.02220 24.07505 24.09794 24.17797 25.83255 26.11593 26.59492 35.49293 35.53536 35.67611 50.02083 215.76952 1-A. Mulliken charges: 1 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 Cl O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.334564 -0.347345 0.110237 -0.225499 -0.253581 0.649693 0.498054 -0.019532 -0.654072 -0.562764 -0.576950 -0.749374 -0.443500 -0.690255 0.700984 -0.001741 -0.298188 -0.543527 -0.574689 -0.931781 -0.070400 0.764964 0.167698 0.167014 0.161484 0.171046 0.161610 0.183615 0.220532 0.154466 0.183883 0.152660 0.168748 0.151520 0.157124 0.155279 0.162388 0.325527 0.186681 0.152770 0.169504 0.174778 0.177835 0.178540 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl O N N N C C C C C C C C C C C C C C C C C 0.334564 -0.021817 0.110237 -0.225499 -0.253581 0.649693 0.498054 0.148166 -0.325574 -0.230109 -0.172804 -0.411025 0.029428 -0.215463 0.700984 0.184940 -0.145418 -0.374024 -0.399911 -0.753945 0.108140 0.764964 0.00000 -1.08873223e+00 -8.68128316e-01 1.53199345e+00 3.43222235e+02 6.18269797e+00 3.09047682e+02 -1.00943134e+01 -2.45346624e+01 2.77384711e+02 -7.5282 0.0010 0.0014 0.0019 6.7204 16.4764 24.2137 37.3748 38.0074 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 23.7830 37.3477 37.9325 55.4271 61.8178 73.4365 131.7593 138.7104 159.7658 185.5981 218.3529 224.6065 244.5388 262.3336 267.4114 305.0230 312.3374 319.3524 350.4165 360.0233 383.5552 396.9178 399.2893 417.9333 420.7884 439.3939 493.6071 546.4603 546.6980 579.9058 590.5254 626.2983 645.0715 653.3495 664.2533 687.4500 717.7282 733.7606 767.6754 796.7990 821.3613 836.7089 853.9596 872.3155 874.9541 883.5684 898.0867 913.9774 934.8628 956.2248 957.0752 964.1349 971.2505 985.7910 994.5132 1004.7290 1021.9813 1026.4634 1034.0539 1040.7420 1069.7470 1092.5796 1106.7724 1122.4031 1145.2992 1147.2717 1158.8303 1189.3021 1205.6422 1211.2869 1221.1129 1226.5351 1236.3114 1241.7017 1258.4252 1279.6133 1294.9146 1308.0360 1320.4226 1329.6992 1334.2027 1343.6530 1347.1624 1350.6644 1356.7439 1378.6676 1398.4630 1407.2471 1425.0703 1434.0754 1434.9205 1474.1116 1480.7096 1482.5862 1485.1867 1491.4588 1494.5041 1500.2216 1503.8947 1512.6485 1516.4013 1534.1343 1611.8013 1628.8542 3020.5469 3029.9896 3036.7868 3042.8004 3049.4378 3058.7252 3071.5318 3073.2145 3075.3767 3084.4474 3088.5699 3102.9560 3112.5364 3113.9770 3146.6931 3164.6798 3170.4660 3195.8233 3197.9873 3250.8042 3258.0804 3629.8085 5.9842 4.2011 5.8768 4.7926 5.2502 3.7614 4.3970 5.6443 6.1757 2.4871 2.2475 2.4177 1.9609 2.9122 2.2855 2.4369 4.1476 2.2787 3.6946 2.5513 2.9690 2.7508 2.2792 4.7262 2.9399 2.7449 3.1240 2.5621 2.4845 2.3545 1.4137 3.0725 6.8576 4.0874 4.6819 3.2790 3.8491 4.2481 3.5083 1.8196 2.8732 1.2508 2.1461 2.4859 1.4735 2.0415 1.4242 2.4417 1.6927 1.4368 6.6581 1.3981 1.8643 1.3634 1.9806 2.4836 1.6657 4.2418 3.1192 2.6099 2.3741 2.9053 2.1222 1.5454 1.4046 1.8778 3.8789 1.8089 1.1400 1.6467 1.4826 2.9135 4.0488 2.3536 1.8371 1.8295 2.3719 1.4891 2.2473 1.4800 1.5734 1.7424 1.4348 1.3432 1.9941 1.4959 1.4566 1.2504 1.2440 2.4709 1.4499 3.3191 1.0757 1.0797 1.1116 1.0724 1.1159 1.1006 1.0678 1.0998 2.2736 2.9730 6.5118 5.7490 1.0387 1.0400 1.0585 1.0646 1.0721 1.0762 1.0903 1.1006 1.0770 1.1007 1.1030 1.1007 1.0988 1.0985 1.0994 1.0899 1.0898 1.0942 1.0946 1.0970 1.1008 1.0673 0.0020 0.0035 0.0050 0.0087 0.0118 0.0120 0.0450 0.0640 0.0929 0.0505 0.0631 0.0719 0.0691 0.1181 0.0963 0.1336 0.2384 0.1369 0.2673 0.1948 0.2573 0.2553 0.2141 0.4864 0.3067 0.3122 0.4485 0.4508 0.4375 0.4665 0.2905 0.7101 1.6813 1.0280 1.2171 0.9130 1.1682 1.3476 1.2182 0.6807 1.1421 0.5159 0.9221 1.1145 0.6646 0.9390 0.6768 1.2017 0.8716 0.7741 3.5933 0.7657 1.0362 0.7806 1.1542 1.4772 1.0250 2.6332 1.9651 1.6656 1.6007 2.0434 1.5316 1.1471 1.0855 1.4562 3.0690 1.5075 0.9763 1.4235 1.3025 2.5825 3.6462 2.1381 1.7141 1.7650 2.3433 1.5011 2.3085 1.5418 1.6502 1.8534 1.5342 1.4437 2.1627 1.6752 1.6784 1.4589 1.4884 2.9940 1.7589 4.2494 1.3896 1.3983 1.4447 1.4054 1.4684 1.4595 1.4229 1.4827 3.0802 4.1226 9.9673 8.9869 5.5838 5.6255 5.7512 5.8077 5.8738 5.9320 6.0605 6.1243 6.0013 6.1700 6.1993 6.2440 6.2718 6.2761 6.4139 6.4310 6.4543 6.5841 6.5957 6.8303 6.8848 8.2853 0.5831 0.6108 0.2986 0.4389 0.4003 0.1801 3.4830 0.4999 1.3374 0.7257 0.6304 1.5937 1.6846 2.7379 1.0027 2.2276 0.4700 5.9632 1.6010 1.2450 7.5249 0.9391 1.0355 16.7387 0.1697 1.6416 16.5720 24.7973 25.1638 49.5456 151.2375 7.1551 0.1174 2.2802 30.3331 51.5181 10.6741 17.6677 16.2101 8.1114 38.4293 0.1122 52.2609 2.4500 25.4287 4.2242 8.1566 52.6155 8.1966 1.2973 14.3744 0.5574 1.8661 0.0763 6.4299 15.7464 8.2374 47.2619 25.9903 57.0649 28.6514 51.5742 23.3060 8.7802 5.9130 72.0119 18.6255 24.0658 0.6089 9.3218 34.1794 6.3687 22.1048 3.2754 4.4986 4.5851 57.1021 30.4858 3.5471 13.0730 7.1032 2.2743 15.0508 1.1736 16.3168 38.6375 20.3457 18.6607 12.9737 5.1772 34.5140 14.9179 4.1281 0.4942 20.3172 19.7266 0.2183 11.3219 7.3280 34.4450 114.1859 85.6597 1.8649 2.3831 37.1959 44.1625 66.8873 47.0317 15.3313 30.0092 38.0192 35.2612 13.8183 89.0332 67.1497 45.8888 38.2062 44.3568 5.3833 10.2949 12.2099 2.9151 1.7761 0.4451 4.3327 480.8757 -0.04 0.18 -0.03 0.02 -0.02 -0.01 0.07 -0.01 -0.03 0.20 -0.04 -0.03 0.18 -0.03 -0.04 -0.02 -0.03 0.01 -0.08 -0.01 0.01 -0.02 -0.08 0.04 -0.10 -0.05 0.03 -0.07 -0.09 0.03 -0.01 0.01 -0.02 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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 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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 CONF15 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 1970.8607064033 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 -0.0550526887 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 8.942951 0.000000 8.828874 2.960030 0.000000 8.804654 2.770627 1.359614 0.000000 9.098664 4.891883 2.192964 2.251547 0.000000 8.335293 1.443753 2.520627 2.951305 4.632419 0.000000 8.953886 2.399690 3.904520 4.471167 6.071673 1.568481 0.000000 6.769432 2.444491 3.139323 3.401937 4.848949 1.573087 2.496848 0.000000 8.186863 2.875733 4.898215 5.202963 6.950124 2.394665 1.544383 2.469818 0.000000 6.684506 3.201147 4.608302 4.873811 6.400704 2.481669 2.440774 1.555831 1.534988 0.000000 9.013828 2.418753 1.470125 2.484220 3.623001 1.535639 2.576881 2.643760 3.797566 3.818596 0.000000 6.074511 3.764319 3.188132 3.742935 4.446230 2.661757 3.547912 1.546394 3.719421 2.578296 2.997989 0.000000 10.429854 2.770456 4.576955 5.043553 6.755391 2.596123 1.533151 3.868731 2.552576 3.818977 3.251943 4.991861 0.000000 9.030810 3.777263 4.364036 5.275588 6.415134 2.579318 1.541995 3.175347 2.528238 3.054073 2.969764 3.613209 2.493555 0.000000 4.563287 4.882817 4.489717 4.796836 5.340023 3.977652 4.756791 2.529440 4.510864 3.057397 4.484106 1.511721 6.249543 4.819883 0.000000 9.009037 4.300238 1.343006 2.202094 1.327799 3.748165 5.045840 4.130934 6.066530 5.624332 2.530342 3.702523 5.757048 5.215904 4.852126 0.000000 4.028636 5.944668 5.694537 6.132490 6.593499 4.921928 5.347988 3.503105 4.932073 3.490548 5.484107 2.540799 6.880357 5.128851 1.397853 6.006776 0.000000 4.026813 5.235211 4.840938 4.788422 5.288649 4.657607 5.671709 3.211910 5.336185 3.877081 5.172597 2.524892 7.080564 5.992627 1.400686 5.145977 2.401218 0.000000 2.734040 7.082241 6.910375 7.208371 7.599557 6.185240 6.617572 4.685105 6.016038 4.537482 6.811588 3.827590 8.140013 6.457710 2.435555 7.166236 1.395197 2.786504 0.000000 2.734977 6.489745 6.216197 6.091566 6.485942 5.972621 6.882240 4.467288 6.352931 4.842375 6.558474 3.815066 8.309310 7.167664 2.436015 6.452176 2.787286 1.392400 2.425482 0.000000 8.951370 4.083751 2.102770 1.323231 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6.356209 4.137653 5.091372 5.560157 6.808598 3.155319 2.905386 2.182613 2.167306 1.093339 4.249488 2.570619 4.355090 2.951420 2.863085 5.941817 2.882353 3.952013 3.966338 4.806423 6.546507 4.792132 2.977167 3.043902 2.410974 0.000000 6.171306 3.688184 5.307384 5.339523 6.940585 3.307047 3.387499 2.209330 2.198503 1.091765 4.702264 3.187937 4.620755 4.122767 3.223981 6.324420 3.599768 3.734738 4.363111 4.474839 6.353860 4.733238 2.348582 2.421951 2.734412 1.752268 0.000000 8.863922 3.374046 2.054615 3.303379 3.896797 2.181462 2.838389 2.926779 4.076951 3.974343 1.088104 2.812867 3.684672 2.632807 4.308937 2.627884 5.128406 5.204425 6.500163 6.558646 4.128241 7.095186 3.671647 4.724811 4.787123 4.121335 4.954676 0.000000 10.083944 2.624674 2.085439 2.934903 4.097745 2.150110 2.790712 3.557585 4.193239 4.558289 1.091675 4.071977 2.913053 3.236672 5.560026 3.053040 6.527124 6.235182 7.865907 7.620492 3.968957 8.323647 4.031207 4.492367 4.987217 5.038254 5.449546 1.771515 0.000000 6.535077 4.262985 3.570676 4.418163 4.932872 2.930920 3.427799 2.181464 3.773546 2.835396 3.071971 1.092528 4.878469 3.028226 2.140039 3.972405 2.635980 3.402616 4.023999 4.566453 5.099360 4.792364 3.048960 4.635061 4.331062 2.484540 3.646350 2.529220 4.067001 0.000000 6.504522 3.869279 2.479188 3.062531 3.402515 2.900283 4.080989 2.174710 4.512053 3.518125 2.755360 1.091127 5.377058 4.189511 2.121841 2.745439 3.300823 2.713446 4.481348 4.061826 3.500842 4.763787 2.463284 5.073504 5.351823 3.637122 4.097652 2.617524 3.836580 1.758924 0.000000 11.041633 3.121944 4.306950 4.907276 6.414589 2.895670 2.188665 4.359275 3.511650 4.603640 3.002290 5.291043 1.094695 2.764256 6.678177 5.373782 7.376773 7.518138 8.698357 8.817351 6.112458 9.326180 4.975668 3.700425 3.930499 5.076559 5.482395 3.398369 2.348374 5.110177 5.492305 0.000000 10.631217 2.447721 4.791132 4.965233 6.903045 2.852557 2.187135 4.093061 2.787703 4.065262 3.673589 5.410760 1.090355 3.464518 6.591830 6.064427 7.330928 7.244229 8.522785 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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:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;3;4;5;2;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:6.1508,.004,-.3516;-2.6912,-.3563,-1.6421;-2.4623,1.8061,.3662;-2.3346,2.2887,-.8984;-1.9988,3.9369,.5983;-2.1625,-.6005,-.321;-2.5488,-2.082,.0193;-.592,-.5923,-.4119;-1.5086,-2.8478,-.8273;-.1943,-2.0814,-.6238;-2.7981,.4036,.6517;.1787,.0636,.7574;-3.987,-2.4468,-.3668;-2.351,-2.4027,1.5145;1.6706,.0581,.5132;-2.2622,2.8053,1.241;2.5193,-.83,1.1802;2.2337,.9347,-.423;3.8907,-.8549,.9247;3.5994,.9273,-.6945;-2.053,3.5674,-.7071;4.4127,.0254,-.0147;-.3477,-.0173,-1.3077;-1.8091,-2.82,-1.8781;-1.4384,-3.8981,-.5305;.3221,-2.4552,.2644;.4958,-2.2039,-1.461;-2.4756,.2223,1.6749;-3.8836,.2983,.6026;-.0389,-.4554,1.6938;-.1417,1.0996,.8782;-4.7188,-1.8585,.196;-4.1731,-2.2929,-1.4301;-4.1698,-3.502,-.1391;-1.367,-2.1158,1.8886;-3.1044,-1.9108,2.136;-2.4584,-3.4806,1.6675;-2.5176,.5784,-1.8468;-2.3067,2.6633,2.3096;2.1101,-1.5161,1.9139;1.5962,1.6373,-.9502;4.5373,-1.5479,1.4489;4.0231,1.6117,-1.4192;-1.8835,4.2436,-1.531; 0.3827233 0.1478280 0.1182662 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= 1.20D-06 NBF= 624 NBsUse= 622 1.00D-06 EigRej= 8.74D-07 NBFU= 622 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 639 638 638 638 639 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -1361.07459047436 -1361.07459047445 -0.000000000090 -1361.07459047439 0.000000000067 -1361.07459047 3 1.355965419674e+03 -7.129025977684e+03 2.441185759727e+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. 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1.47150 1.48468 1.49034 1.50547 1.51068 1.51120 1.52337 1.52920 1.54325 1.55205 1.55479 1.55792 1.56558 1.57468 1.57855 1.58926 1.59346 1.60247 1.61387 1.62178 1.62739 1.63253 1.63909 1.64537 1.65496 1.66247 1.66832 1.67744 1.68099 1.68661 1.69299 1.70033 1.70481 1.71192 1.72300 1.73403 1.73942 1.74652 1.75503 1.76022 1.76601 1.76948 1.77459 1.78428 1.79460 1.79868 1.80650 1.81525 1.82077 1.83580 1.83946 1.84506 1.85562 1.86046 1.87136 1.88892 1.89838 1.90398 1.90528 1.92281 1.92881 1.93566 1.94000 1.94682 1.96227 1.96572 1.97676 1.98016 1.99115 2.00422 2.01145 2.01998 2.02853 2.04773 2.06340 2.06980 2.07676 2.08870 2.09461 2.10799 2.12274 2.12665 2.13655 2.16327 2.17770 2.18383 2.19174 2.20227 2.21212 2.22101 2.23619 2.24996 2.27109 2.27385 2.28042 2.28888 2.29839 2.30589 2.31510 2.33378 2.33641 2.35608 2.35940 2.37317 2.37917 2.40272 2.41039 2.41921 2.42488 2.43873 2.44474 2.45213 2.46073 2.46750 2.48859 2.49573 2.52350 2.53407 2.53651 2.54480 2.55180 2.56167 2.56522 2.58482 2.59415 2.59698 2.60222 2.61027 2.62437 2.62732 2.63631 2.64356 2.65001 2.66615 2.67553 2.68187 2.68684 2.70090 2.70671 2.71351 2.73100 2.73606 2.74319 2.75057 2.75704 2.76285 2.77111 2.77719 2.78071 2.79849 2.81720 2.82640 2.83219 2.84295 2.85157 2.86641 2.87245 2.88056 2.89789 2.91006 2.91731 2.92058 2.93042 2.93523 2.94376 2.94767 2.96119 2.96246 2.97250 2.99939 3.03618 3.05350 3.06491 3.08335 3.09312 3.10115 3.10392 3.13062 3.13425 3.14481 3.16089 3.17490 3.20343 3.20466 3.22486 3.23639 3.25367 3.28208 3.29134 3.31135 3.36240 3.37881 3.40131 3.43712 3.49427 3.50561 3.52561 3.55873 3.56698 3.60918 3.66981 3.68600 3.70069 3.72129 3.75602 3.78516 3.81103 3.81365 3.81862 3.82721 3.84330 3.85354 3.88007 3.89094 3.92518 3.94224 3.96613 3.99687 4.03505 4.07224 4.10933 4.13515 4.15694 4.16118 4.18674 4.25309 4.29761 4.35215 4.36584 4.39344 4.45303 4.47684 4.66625 4.80577 4.84202 5.08190 5.20844 5.44350 5.47611 5.70369 9.77780 23.57424 23.77582 23.80503 23.89411 23.90093 23.92771 23.93880 23.94946 23.96292 23.97076 23.97882 23.99265 24.01696 24.02220 24.07505 24.09794 24.17797 25.83255 26.11593 26.59492 35.49293 35.53536 35.67611 50.02083 215.76952 1-A. Mulliken charges: 1 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 Cl O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.334564 -0.347345 0.110237 -0.225499 -0.253581 0.649693 0.498054 -0.019532 -0.654072 -0.562764 -0.576951 -0.749374 -0.443501 -0.690255 0.700984 -0.001741 -0.298188 -0.543527 -0.574689 -0.931781 -0.070400 0.764963 0.167698 0.167014 0.161484 0.171046 0.161610 0.183615 0.220532 0.154466 0.183883 0.152660 0.168748 0.151520 0.157124 0.155279 0.162388 0.325527 0.186681 0.152770 0.169504 0.174778 0.177835 0.178540 -0.00000 -2.7673 -2.2066 3.8939 5.2621 -162.1619 -150.7866 -136.6280 1.5880 -10.3813 -10.7919 -12.3031 -0.9277 13.2308 1.5880 -10.3813 -10.7919 -121.3755 -80.0867 10.6799 28.4785 -6.8571 42.3138 0.7536 15.9182 -30.3702 -6.7979 -8965.9910 -3511.1433 -800.9669 -51.4472 -78.6763 151.1341 -203.3178 -41.1754 -2.9431 -1935.5323 -1501.7855 -619.5477 -72.2332 45.0888 -51.3540 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-DEPAZ07 PAULAPLA 2021-07-27T00:00:00.000 0 Wavefunction metconazole_trans CONF15 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1361.0745905 RMSD=6.062e-10 Dipole=-1.2209152,0.3017561,-1.6444755 Quadrupole=-7.3251753,-3.6643724,10.9895477,-5.3290332,8.4768388,-4.6488799 PG=C01 [X(C17H22Cl1N3O1)] 0 4.8584893856 3.3912002411 1.3246487679 0 -2.65405078 -1.4579605923 1.1705437897 0 -1.0115465796 -2.8250375004 -0.8776397926 0 -0.7635853384 -3.3165775988 0.365522696 0 0.6156267373 -4.2723801207 -1.1357033247 0 -2.226538004 -0.7845284082 -0.032844958 0 -3.3568889033 0.2530742483 -0.3581451531 0 -0.9581219292 0.0793816516 0.3126731713 0 -3.0436983485 1.3493345204 0.6836048593 0 -1.5153443853 1.4899026712 0.6598663958 0 -2.0611698246 -1.8309020781 -1.1445741098 0 0.1677512231 0.134034623 -0.7459857054 0 -4.7736960894 -0.3094598844 -0.1945489305 0 -3.2233896597 0.8262855116 -1.7834009792 0 1.348406592 0.9443955487 -0.2615597908 0 -0.181705148 -3.4108208201 -1.7562100123 0 1.5956081539 2.235651409 -0.7364717529 0 2.2108983009 0.4201364335 0.7096157185 0 2.6661620594 2.9926745423 -0.2596027805 0 3.2852689779 1.1574502002 1.200404356 0 0.2211540507 -4.1761951958 0.1598885981 0 3.4971262096 2.441774446 0.7079097188 0 -0.5235522887 -0.3725050565 1.2068389283 0 -3.3822459618 1.016969276 1.6685739798 0 -3.5601890533 2.2857022178 0.4543670928 0 -1.2182540513 2.2042894673 -0.1126480006 0 -1.1147640774 1.8655747406 1.6034538189 0 -1.79609968 -1.3645448853 -2.0912622771 0 -3.007021937 -2.3617843334 -1.2681910063 0 -0.208648717 0.560735551 -1.6786517089 0 0.5172023839 -0.8754065137 -0.9684052926 0 -4.9689487313 -1.1255109302 -0.8976097602 0 -4.9482026032 -0.6821277626 0.8151739266 0 -5.5054285646 0.4795558055 -0.396719626 0 -2.220920266 1.1953682324 -2.0054947268 0 -3.4854428135 0.084560668 -2.5430690727 0 -3.9149389047 1.6660665113 -1.898463144 0 -1.9966905842 -2.1507196106 1.3545139753 0 -0.1868244697 -3.176784684 -2.8094078254 0 0.946169965 2.6638662332 -1.4924029645 0 2.0428975377 -0.5822708719 1.0903672385 0 2.8467084339 3.9919269277 -0.6363784279 0 3.9463940202 0.7400040069 1.9499636059 0 0.6610195232 -4.743202143 0.9660541432 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:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;3;4;5;2;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.8585,3.3912,1.3246;-2.6541,-1.458,1.1705;-1.0115,-2.825,-.8776;-.7636,-3.3166,.3655;.6156,-4.2724,-1.1357;-2.2265,-.7845,-.0328;-3.3569,.2531,-.3581;-.9581,.0794,.3127;-3.0437,1.3493,.6836;-1.5153,1.4899,.6599;-2.0612,-1.8309,-1.1446;.1678,.134,-.746;-4.7737,-.3095,-.1945;-3.2234,.8263,-1.7834;1.3484,.9444,-.2616;-.1817,-3.4108,-1.7562;1.5956,2.2357,-.7365;2.2109,.4201,.7096;2.6662,2.9927,-.2596;3.2853,1.1575,1.2004;.2212,-4.1762,.1599;3.4971,2.4418,.7079;-.5236,-.3725,1.2068;-3.3822,1.017,1.6686;-3.5602,2.2857,.4544;-1.2183,2.2043,-.1126;-1.1148,1.8656,1.6035;-1.7961,-1.3645,-2.0913;-3.007,-2.3618,-1.2682;-.2086,.5607,-1.6787;.5172,-.8754,-.9684;-4.9689,-1.1255,-.8976;-4.9482,-.6821,.8152;-5.5054,.4796,-.3967;-2.2209,1.1954,-2.0055;-3.4854,.0846,-2.5431;-3.9149,1.6661,-1.8985;-1.9967,-2.1507,1.3545;-.1868,-3.1768,-2.8094;.9462,2.6639,-1.4924;2.0429,-.5823,1.0904;2.8467,3.9919,-.6364;3.9464,.74,1.95;.661,-4.7432,.9661; 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 CONF15 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 1970.8607064033 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 -0.0550526887 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 8.942951 0.000000 8.828874 2.960030 0.000000 8.804654 2.770627 1.359614 0.000000 9.098664 4.891883 2.192964 2.251547 0.000000 8.335293 1.443753 2.520627 2.951305 4.632419 0.000000 8.953886 2.399690 3.904520 4.471167 6.071673 1.568481 0.000000 6.769432 2.444491 3.139323 3.401937 4.848949 1.573087 2.496848 0.000000 8.186863 2.875733 4.898215 5.202963 6.950124 2.394665 1.544383 2.469818 0.000000 6.684506 3.201147 4.608302 4.873811 6.400704 2.481669 2.440774 1.555831 1.534988 0.000000 9.013828 2.418753 1.470125 2.484220 3.623001 1.535639 2.576881 2.643760 3.797566 3.818596 0.000000 6.074511 3.764319 3.188132 3.742935 4.446230 2.661757 3.547912 1.546394 3.719421 2.578296 2.997989 0.000000 10.429854 2.770456 4.576955 5.043553 6.755391 2.596123 1.533151 3.868731 2.552576 3.818977 3.251943 4.991861 0.000000 9.030810 3.777263 4.364036 5.275588 6.415134 2.579318 1.541995 3.175347 2.528238 3.054073 2.969764 3.613209 2.493555 0.000000 4.563287 4.882817 4.489717 4.796836 5.340023 3.977652 4.756791 2.529440 4.510864 3.057397 4.484106 1.511721 6.249543 4.819883 0.000000 9.009037 4.300238 1.343006 2.202094 1.327799 3.748165 5.045840 4.130934 6.066530 5.624332 2.530342 3.702523 5.757048 5.215904 4.852126 0.000000 4.028636 5.944668 5.694537 6.132490 6.593499 4.921928 5.347988 3.503105 4.932073 3.490548 5.484107 2.540799 6.880357 5.128851 1.397853 6.006776 0.000000 4.026813 5.235211 4.840938 4.788422 5.288649 4.657607 5.671709 3.211910 5.336185 3.877081 5.172597 2.524892 7.080564 5.992627 1.400686 5.145977 2.401218 0.000000 2.734040 7.082241 6.910375 7.208371 7.599557 6.185240 6.617572 4.685105 6.016038 4.537482 6.811588 3.827590 8.140013 6.457710 2.435555 7.166236 1.395197 2.786504 0.000000 2.734977 6.489745 6.216197 6.091566 6.485942 5.972621 6.882240 4.467288 6.352931 4.842375 6.558474 3.815066 8.309310 7.167664 2.436015 6.452176 2.787286 1.392400 2.425482 0.000000 8.951370 4.083751 2.102770 1.323231 1.357726 4.187093 5.717445 4.418594 6.439334 5.947274 3.522928 4.404718 6.326594 6.376995 5.260111 2.102267 6.618486 5.038606 7.585956 6.238529 0.000000 1.770617 7.297872 7.112061 7.171437 7.535371 6.611965 7.273541 5.058295 6.631471 5.102277 7.251353 4.303976 8.763003 7.347229 2.792671 7.338839 2.396768 2.396123 1.389271 1.391734 7.404718 0.000000 6.568541 2.391350 3.255473 3.071318 4.689804 2.146332 3.296714 1.092055 3.096715 2.179769 3.165491 2.132606 4.475666 4.203303 2.719311 4.257685 3.881981 2.890109 4.863040 4.104622 4.014816 4.933047 0.000000 8.582830 2.627466 5.183091 5.228284 7.198901 2.734206 2.166049 2.931538 1.093273 2.174047 4.215378 4.383167 2.677083 3.460885 5.109771 6.448095 5.661136 5.706056 6.648648 6.685407 6.498429 7.090748 3.211848 0.000000 8.535436 3.917781 5.864255 6.262142 7.935629 3.382649 2.198428 3.414481 1.093662 2.203841 4.663701 4.468563 2.937441 2.692756 5.138674 6.982204 5.291772 6.070497 6.306902 6.977809 7.492756 7.063593 4.105294 1.765119 0.000000 6.356209 4.137653 5.091372 5.560157 6.808598 3.155319 2.905386 2.182613 2.167306 1.093339 4.249488 2.570619 4.355090 2.951420 2.863085 5.941817 2.882353 3.952013 3.966338 4.806423 6.546507 4.792132 2.977167 3.043902 2.410974 0.000000 6.171306 3.688184 5.307384 5.339523 6.940585 3.307047 3.387499 2.209330 2.198503 1.091765 4.702264 3.187937 4.620755 4.122767 3.223981 6.324420 3.599768 3.734738 4.363111 4.474839 6.353860 4.733238 2.348582 2.421951 2.734412 1.752268 0.000000 8.863922 3.374046 2.054615 3.303379 3.896797 2.181462 2.838389 2.926779 4.076951 3.974343 1.088104 2.812867 3.684672 2.632807 4.308937 2.627884 5.128406 5.204425 6.500163 6.558646 4.128241 7.095186 3.671647 4.724811 4.787123 4.121335 4.954676 0.000000 10.083944 2.624674 2.085439 2.934903 4.097745 2.150110 2.790712 3.557585 4.193239 4.558289 1.091675 4.071977 2.913053 3.236672 5.560026 3.053040 6.527124 6.235182 7.865907 7.620492 3.968957 8.323647 4.031207 4.492367 4.987217 5.038254 5.449546 1.771515 0.000000 6.535077 4.262985 3.570676 4.418163 4.932872 2.930920 3.427799 2.181464 3.773546 2.835396 3.071971 1.092528 4.878469 3.028226 2.140039 3.972405 2.635980 3.402616 4.023999 4.566453 5.099360 4.792364 3.048960 4.635061 4.331062 2.484540 3.646350 2.529220 4.067001 0.000000 6.504522 3.869279 2.479188 3.062531 3.402515 2.900283 4.080989 2.174710 4.512053 3.518125 2.755360 1.091127 5.377058 4.189511 2.121841 2.745439 3.300823 2.713446 4.481348 4.061826 3.500842 4.763787 2.463284 5.073504 5.351823 3.637122 4.097652 2.617524 3.836580 1.758924 0.000000 11.041633 3.121944 4.306950 4.907276 6.414589 2.895670 2.188665 4.359275 3.511650 4.603640 3.002290 5.291043 1.094695 2.764256 6.678177 5.373782 7.376773 7.518138 8.698357 8.817351 6.112458 9.326180 4.975668 3.700425 3.930499 5.076559 5.482395 3.398369 2.348374 5.110177 5.492305 0.000000 10.631217 2.447721 4.791132 4.965233 6.903045 2.852557 2.187135 4.093061 2.787703 4.065262 3.673589 5.410760 1.090355 3.464518 6.591830 6.064427 7.330928 7.244229 8.522785 8.445265 6.273767 9.005212 4.452729 2.463218 3.296176 4.806743 4.669842 4.341522 3.306031 5.497931 5.752318 1.769363 0.000000 10.901907 3.786904 5.598803 6.121823 7.784235 3.532908 2.160788 4.619673 2.825550 4.249464 4.214311 5.694413 1.094921 2.692732 6.870910 6.732405 7.322843 7.795461 8.550407 8.960285 7.401323 9.279898 5.302499 3.010341 2.787556 4.629824 5.019928 4.475634 3.882617 5.450304 6.199583 1.764919 1.768812 0.000000 8.125858 4.161127 4.347218 5.301246 6.220837 2.794883 2.211810 2.866006 2.816368 2.772857 3.150399 2.901473 3.472851 1.091097 3.980501 5.043562 4.154335 5.254886 5.491996 6.371605 6.285404 6.450748 3.957066 3.857368 3.005560 2.367727 3.833702 2.596340 3.716841 2.135140 3.586221 3.763715 4.349624 3.726733 0.000000 9.773142 4.106276 4.166483 5.237953 6.146738 2.939623 2.195180 3.813482 3.493740 4.014358 2.766467 4.071582 2.707470 1.093583 5.413936 4.873553 5.805865 6.568171 7.177297 7.810712 6.260901 8.054911 4.800366 4.314855 3.719575 3.942124 5.097625 2.271105 2.799787 3.422183 4.407071 2.524401 3.742362 2.973748 1.766889 0.000000 9.504608 4.557213 5.444427 6.315331 7.508194 3.512356 2.163457 4.018639 2.743438 3.511999 4.029094 4.510397 2.746542 1.093943 5.559053 6.303337 5.660458 6.773500 6.910618 7.855232 7.448228 7.895164 5.029928 3.664539 2.458781 3.278861 4.488230 3.702871 4.176738 3.873843 5.193069 3.147308 3.734364 2.488513 1.761452 1.761007 0.000000 8.815172 0.972565 2.531348 1.964148 4.186505 1.960631 3.249856 2.671593 3.714394 3.737427 2.520294 3.783782 3.674451 4.495983 4.835401 3.815577 6.042937 4.972826 7.127557 6.234327 3.232416 7.189654 2.313869 3.471693 4.789220 4.660969 4.119513 3.540011 2.818492 4.444005 3.652675 3.867484 3.340520 4.721907 4.747235 4.733288 5.369301 0.000000 9.256567 4.988144 2.129700 3.229919 2.155352 4.194356 5.274650 4.576561 6.391293 5.964797 2.845390 3.917264 6.008197 5.128157 5.082577 1.078900 6.063711 5.574087 7.259701 6.849790 3.159429 7.583615 4.909950 6.917414 7.202123 6.106744 6.764600 2.527788 3.315583 3.904887 3.030064 5.543592 6.483180 6.890387 4.888716 4.646310 6.179148 4.654747 0.000000 4.875555 6.086241 5.859919 6.491599 6.953273 4.907933 5.061104 3.682959 4.730967 3.474120 5.419227 2.750113 6.575862 4.565809 2.152521 6.184134 1.084698 3.388620 2.141561 3.871936 7.074048 3.376104 4.320364 5.607070 4.923433 2.607617 3.803820 4.909865 6.398059 2.406544 3.603476 7.049949 7.159903 6.898903 3.528486 5.234110 4.979043 6.320253 6.093552 0.000000 4.875543 4.778555 4.269975 3.984743 4.539758 4.419343 5.652759 3.169970 5.456190 4.140087 4.837087 2.720562 6.942001 6.162496 2.154236 4.588306 3.387934 1.085365 3.871836 2.140613 4.135315 3.377263 2.577641 5.685426 6.326480 4.455028 4.028155 5.047041 5.850739 3.747451 2.579190 7.308430 6.997227 7.766346 5.560981 6.648990 7.034482 4.341437 5.187621 4.290795 0.000000 2.872936 7.951389 7.836794 8.212933 8.574720 6.994041 7.248521 5.539444 6.589578 5.193061 7.632226 4.698102 8.761718 6.941400 3.416555 8.076261 2.158651 3.869579 1.083080 3.405931 8.616600 2.152470 5.814153 7.277572 6.719320 4.471450 5.023095 7.236307 8.662274 4.711116 5.406272 9.345636 9.204044 9.063795 5.947779 7.681088 7.261016 8.071820 8.081758 2.471552 4.954901 0.000000 2.872591 7.000315 6.729490 6.414843 6.763087 6.660392 7.674790 5.212621 7.129961 5.661915 7.230252 4.681184 9.041033 8.084012 3.417916 6.928656 3.870412 2.157017 3.405246 1.083137 6.422678 2.154196 4.665869 7.339268 7.808635 5.750834 5.196374 7.330543 8.266051 5.519363 4.783909 9.543173 9.078769 9.742264 7.340897 8.709142 8.801621 6.635593 7.421344 4.955046 2.471966 4.298078 0.000000 9.160559 4.671651 3.142617 2.103662 2.154325 5.000689 6.546745 5.128922 7.136085 6.609229 4.510716 5.192478 7.109234 7.325799 5.859036 3.145814 7.244063 5.397032 8.084963 6.462144 1.079297 7.728779 4.534775 7.072560 8.214982 7.277562 6.872817 5.176866 4.910960 5.990204 4.326969 6.946760 6.926649 8.195086 7.238943 7.267351 8.379951 3.733000 4.174520 7.809608 4.386159 9.145901 6.467404 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:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;3;4;5;2;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:6.1508,.004,-.3516;-2.6912,-.3563,-1.6421;-2.4623,1.8061,.3662;-2.3346,2.2887,-.8984;-1.9988,3.9369,.5983;-2.1625,-.6005,-.321;-2.5488,-2.082,.0193;-.592,-.5923,-.4119;-1.5086,-2.8478,-.8273;-.1943,-2.0814,-.6238;-2.7981,.4036,.6517;.1787,.0636,.7574;-3.987,-2.4468,-.3668;-2.351,-2.4027,1.5145;1.6706,.0581,.5132;-2.2622,2.8053,1.241;2.5193,-.83,1.1802;2.2337,.9347,-.423;3.8907,-.8549,.9247;3.5994,.9273,-.6945;-2.053,3.5674,-.7071;4.4127,.0254,-.0147;-.3477,-.0173,-1.3077;-1.8091,-2.82,-1.8781;-1.4384,-3.8981,-.5305;.3221,-2.4552,.2644;.4958,-2.2039,-1.461;-2.4756,.2223,1.6749;-3.8836,.2983,.6026;-.0389,-.4554,1.6938;-.1417,1.0996,.8782;-4.7188,-1.8585,.196;-4.1731,-2.2929,-1.4301;-4.1698,-3.502,-.1391;-1.367,-2.1158,1.8886;-3.1044,-1.9108,2.136;-2.4584,-3.4806,1.6675;-2.5176,.5784,-1.8468;-2.3067,2.6633,2.3096;2.1101,-1.5161,1.9139;1.5962,1.6373,-.9502;4.5373,-1.5479,1.4489;4.0231,1.6117,-1.4192;-1.8835,4.2436,-1.531; 0.3827233 0.1478280 0.1182662 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= 1.20D-06 NBF= 624 NBsUse= 622 1.00D-06 EigRej= 8.74D-07 NBFU= 622 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 639 638 638 638 639 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -1361.07459047437 -1361.07459047442 -0.000000000055 -1361.07459047440 0.000000000022 -1361.07459047 3 1.355965419674e+03 -7.129025977684e+03 2.441185759727e+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 5.0776 244.18 0.0092 0.000 84 86 -0.16543 84 87 -0.30791 85 86 0.55925 85 87 -0.23968 -1360.88799173 2 Singlet-A 5.5636 222.85 0.2409 0.000 84 86 0.24656 85 86 0.28580 85 87 0.58627 3 Singlet-A 5.6951 217.70 0.0001 0.000 85 88 0.69261 85 89 -0.10185 4 Singlet-A 5.8040 213.62 0.0011 0.000 85 89 0.53305 85 90 0.39444 85 91 0.13595 5 Singlet-A 6.0697 204.27 0.0027 0.000 85 89 -0.34063 85 90 0.54948 85 91 -0.25561 6 Singlet-A 6.0940 203.45 0.0141 0.000 83 86 0.64933 83 88 -0.16386 84 86 -0.12885 7 Singlet-A 6.1570 201.37 0.0164 0.000 81 88 0.10572 82 88 -0.13371 83 86 0.17438 83 87 -0.10530 83 88 0.61441 84 88 -0.15631 8 Singlet-A 6.1993 200.00 0.0585 0.000 83 87 0.65719 83 88 0.11074 84 86 0.15593 84 87 -0.12057 9 Singlet-A 6.2979 196.87 0.2979 0.000 82 86 0.15683 83 86 0.18596 84 86 0.24542 84 87 0.47878 85 86 0.25461 85 87 -0.18384 10 Singlet-A 6.3383 195.61 0.0009 0.000 79 88 -0.11718 80 88 0.45485 81 88 0.35025 84 88 0.36081 PT54861.400S 2021-07-27T04:05:23.000 -101.55569 -19.11287 -14.41086 -14.35221 -14.31785 -10.24548 -10.23723 -10.23406 -10.22935 -10.21905 -10.18698 -10.18577 -10.18561 -10.18031 -10.18005 -10.18002 -10.17207 -10.16919 -10.15529 -10.15340 -10.15294 -10.14746 -9.47025 -7.23464 -7.22519 -7.22489 -1.09436 -1.02083 -0.91548 -0.89380 -0.85861 -0.84803 -0.83657 -0.78502 -0.75929 -0.75205 -0.74453 -0.69898 -0.68082 -0.66169 -0.64131 -0.63375 -0.62314 -0.60774 -0.59011 -0.56799 -0.53730 -0.52764 -0.51702 -0.50443 -0.48818 -0.48420 -0.47222 -0.46621 -0.46116 -0.44891 -0.43922 -0.43279 -0.43019 -0.42225 -0.41755 -0.41404 -0.40850 -0.39756 -0.38817 -0.38243 -0.37502 -0.36992 -0.36123 -0.35415 -0.35205 -0.34942 -0.33997 -0.32646 -0.32224 -0.31931 -0.31625 -0.31223 -0.30393 -0.30008 -0.29463 -0.28145 -0.27055 -0.26668 -0.24391 -0.02505 -0.02125 -0.01588 0.00195 0.00903 0.01102 0.01562 0.01933 0.02190 0.02963 0.03533 0.03598 0.03912 0.04597 0.04815 0.05232 0.05635 0.05858 0.06031 0.06074 0.06557 0.07026 0.07595 0.07959 0.08047 0.08520 0.08655 0.09375 0.09565 0.09741 0.10345 0.10928 0.11069 0.11514 0.11721 0.11833 0.12252 0.12572 0.12746 0.13286 0.13660 0.14005 0.14215 0.14303 0.14436 0.14519 0.15141 0.15372 0.15927 0.16338 0.16503 0.16705 0.17265 0.17372 0.17761 0.17875 0.18130 0.18389 0.18672 0.18944 0.19182 0.19483 0.19543 0.19902 0.20229 0.20416 0.20717 0.21014 0.21050 0.21592 0.21731 0.22125 0.22292 0.22558 0.22731 0.22836 0.23267 0.23763 0.23836 0.24032 0.24154 0.24423 0.24682 0.25256 0.25359 0.25658 0.26152 0.26228 0.26413 0.26826 0.27203 0.27238 0.27678 0.27870 0.28085 0.28421 0.28814 0.29022 0.29243 0.29916 0.30370 0.30572 0.30675 0.30801 0.31385 0.31529 0.31761 0.32143 0.32542 0.33133 0.33814 0.34174 0.34472 0.34639 0.35307 0.35653 0.36103 0.36285 0.36348 0.37023 0.38099 0.38927 0.39734 0.40349 0.41319 0.41645 0.42084 0.42632 0.43181 0.44037 0.44461 0.44630 0.45049 0.45720 0.46069 0.46233 0.46598 0.46812 0.48241 0.49195 0.50201 0.50419 0.52270 0.53045 0.53319 0.53968 0.54200 0.54843 0.55877 0.56080 0.56641 0.56797 0.57761 0.58494 0.59283 0.59568 0.60109 0.60429 0.61370 0.61598 0.62350 0.62618 0.63206 0.63626 0.64476 0.64974 0.65526 0.66436 0.66770 0.67196 0.67297 0.68024 0.68534 0.68823 0.69248 0.69669 0.70425 0.70877 0.71330 0.71612 0.72382 0.72497 0.72754 0.73244 0.73460 0.74531 0.74717 0.75192 0.75666 0.76221 0.76823 0.77087 0.77710 0.77845 0.79051 0.79427 0.79859 0.80586 0.81325 0.82020 0.82977 0.83247 0.84126 0.84267 0.84816 0.85721 0.86324 0.86512 0.86991 0.87439 0.87798 0.88455 0.88885 0.89978 0.90674 0.91627 0.92503 0.92888 0.93418 0.94326 0.94549 0.95380 0.95844 0.96698 0.97184 0.98375 0.99455 1.01184 1.01619 1.02288 1.03057 1.04968 1.06302 1.07337 1.08265 1.08774 1.09220 1.09994 1.10895 1.11814 1.12042 1.13669 1.14134 1.14988 1.16532 1.18267 1.19025 1.19476 1.20296 1.21648 1.22197 1.23051 1.25117 1.26477 1.27280 1.28917 1.29615 1.30308 1.30990 1.31794 1.33622 1.34873 1.36316 1.37474 1.38089 1.38980 1.41539 1.41881 1.43360 1.44569 1.46023 1.47150 1.48468 1.49034 1.50547 1.51068 1.51120 1.52337 1.52920 1.54325 1.55205 1.55479 1.55792 1.56558 1.57468 1.57855 1.58926 1.59346 1.60247 1.61387 1.62178 1.62739 1.63253 1.63909 1.64537 1.65496 1.66247 1.66832 1.67744 1.68099 1.68661 1.69299 1.70033 1.70481 1.71192 1.72300 1.73403 1.73942 1.74652 1.75503 1.76022 1.76601 1.76948 1.77459 1.78428 1.79460 1.79868 1.80650 1.81525 1.82077 1.83580 1.83946 1.84506 1.85562 1.86046 1.87136 1.88892 1.89838 1.90398 1.90528 1.92281 1.92881 1.93566 1.94000 1.94682 1.96227 1.96572 1.97676 1.98016 1.99115 2.00422 2.01145 2.01998 2.02853 2.04773 2.06340 2.06980 2.07676 2.08870 2.09461 2.10799 2.12274 2.12665 2.13655 2.16327 2.17770 2.18383 2.19174 2.20227 2.21212 2.22101 2.23619 2.24996 2.27109 2.27385 2.28042 2.28888 2.29839 2.30589 2.31510 2.33378 2.33641 2.35608 2.35940 2.37317 2.37917 2.40272 2.41039 2.41921 2.42488 2.43873 2.44474 2.45213 2.46073 2.46750 2.48859 2.49573 2.52350 2.53407 2.53651 2.54480 2.55180 2.56167 2.56522 2.58482 2.59415 2.59698 2.60222 2.61027 2.62437 2.62732 2.63631 2.64356 2.65001 2.66615 2.67553 2.68187 2.68684 2.70090 2.70671 2.71351 2.73100 2.73606 2.74319 2.75057 2.75704 2.76285 2.77111 2.77719 2.78071 2.79849 2.81720 2.82640 2.83219 2.84295 2.85157 2.86641 2.87245 2.88056 2.89789 2.91006 2.91731 2.92058 2.93042 2.93523 2.94376 2.94767 2.96119 2.96246 2.97250 2.99939 3.03618 3.05350 3.06491 3.08335 3.09312 3.10115 3.10392 3.13062 3.13425 3.14481 3.16089 3.17490 3.20343 3.20466 3.22486 3.23639 3.25367 3.28208 3.29134 3.31135 3.36240 3.37881 3.40131 3.43712 3.49427 3.50561 3.52561 3.55873 3.56698 3.60918 3.66981 3.68600 3.70069 3.72129 3.75602 3.78516 3.81103 3.81365 3.81862 3.82721 3.84330 3.85354 3.88007 3.89094 3.92518 3.94224 3.96613 3.99687 4.03505 4.07224 4.10933 4.13515 4.15694 4.16118 4.18674 4.25309 4.29761 4.35215 4.36584 4.39344 4.45303 4.47684 4.66625 4.80577 4.84202 5.08190 5.20844 5.44350 5.47611 5.70369 9.77780 23.57424 23.77582 23.80503 23.89411 23.90093 23.92771 23.93880 23.94946 23.96292 23.97076 23.97882 23.99265 24.01696 24.02220 24.07505 24.09794 24.17797 25.83255 26.11593 26.59492 35.49293 35.53536 35.67611 50.02083 215.76952 1-A. Mulliken charges: 1 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 Cl O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.334564 -0.347345 0.110237 -0.225499 -0.253581 0.649693 0.498054 -0.019532 -0.654072 -0.562764 -0.576951 -0.749374 -0.443501 -0.690255 0.700984 -0.001741 -0.298188 -0.543527 -0.574689 -0.931781 -0.070400 0.764963 0.167698 0.167014 0.161484 0.171046 0.161610 0.183615 0.220532 0.154466 0.183883 0.152660 0.168748 0.151520 0.157124 0.155279 0.162388 0.325527 0.186681 0.152770 0.169504 0.174778 0.177835 0.178540 -0.00000 -2.7673 -2.2066 3.8939 5.2621 -162.1619 -150.7866 -136.6280 1.5880 -10.3813 -10.7919 -12.3031 -0.9277 13.2308 1.5880 -10.3813 -10.7919 -121.3755 -80.0867 10.6799 28.4785 -6.8571 42.3138 0.7536 15.9182 -30.3702 -6.7979 -8965.9910 -3511.1433 -800.9669 -51.4472 -78.6763 151.1341 -203.3178 -41.1754 -2.9431 -1935.5323 -1501.7855 -619.5477 -72.2332 45.0888 -51.3540 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-DEPAZ07 PAULAPLA 2021-07-27T00:00:00.000 0 Electronic spectrum metconazole_trans CONF15 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1361.0745905 RMSD=5.380e-10 PG=C01 [X(C17H22Cl1N3O1)] 0 4.8584893856 3.3912002411 1.3246487679 0 -2.65405078 -1.4579605923 1.1705437897 0 -1.0115465796 -2.8250375004 -0.8776397926 0 -0.7635853384 -3.3165775988 0.365522696 0 0.6156267373 -4.2723801207 -1.1357033247 0 -2.226538004 -0.7845284082 -0.032844958 0 -3.3568889033 0.2530742483 -0.3581451531 0 -0.9581219292 0.0793816516 0.3126731713 0 -3.0436983485 1.3493345204 0.6836048593 0 -1.5153443853 1.4899026712 0.6598663958 0 -2.0611698246 -1.8309020781 -1.1445741098 0 0.1677512231 0.134034623 -0.7459857054 0 -4.7736960894 -0.3094598844 -0.1945489305 0 -3.2233896597 0.8262855116 -1.7834009792 0 1.348406592 0.9443955487 -0.2615597908 0 -0.181705148 -3.4108208201 -1.7562100123 0 1.5956081539 2.235651409 -0.7364717529 0 2.2108983009 0.4201364335 0.7096157185 0 2.6661620594 2.9926745423 -0.2596027805 0 3.2852689779 1.1574502002 1.200404356 0 0.2211540507 -4.1761951958 0.1598885981 0 3.4971262096 2.441774446 0.7079097188 0 -0.5235522887 -0.3725050565 1.2068389283 0 -3.3822459618 1.016969276 1.6685739798 0 -3.5601890533 2.2857022178 0.4543670928 0 -1.2182540513 2.2042894673 -0.1126480006 0 -1.1147640774 1.8655747406 1.6034538189 0 -1.79609968 -1.3645448853 -2.0912622771 0 -3.007021937 -2.3617843334 -1.2681910063 0 -0.208648717 0.560735551 -1.6786517089 0 0.5172023839 -0.8754065137 -0.9684052926 0 -4.9689487313 -1.1255109302 -0.8976097602 0 -4.9482026032 -0.6821277626 0.8151739266 0 -5.5054285646 0.4795558055 -0.396719626 0 -2.220920266 1.1953682324 -2.0054947268 0 -3.4854428135 0.084560668 -2.5430690727 0 -3.9149389047 1.6660665113 -1.898463144 0 -1.9966905842 -2.1507196106 1.3545139753 0 -0.1868244697 -3.176784684 -2.8094078254 0 0.946169965 2.6638662332 -1.4924029645 0 2.0428975377 -0.5822708719 1.0903672385 0 2.8467084339 3.9919269277 -0.6363784279 0 3.9463940202 0.7400040069 1.9499636059 0 0.6610195232 -4.743202143 0.9660541432 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:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;3;4;5;2;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.8585,3.3912,1.3246;-2.6541,-1.458,1.1705;-1.0115,-2.825,-.8776;-.7636,-3.3166,.3655;.6156,-4.2724,-1.1357;-2.2265,-.7845,-.0328;-3.3569,.2531,-.3581;-.9581,.0794,.3127;-3.0437,1.3493,.6836;-1.5153,1.4899,.6599;-2.0612,-1.8309,-1.1446;.1678,.134,-.746;-4.7737,-.3095,-.1945;-3.2234,.8263,-1.7834;1.3484,.9444,-.2616;-.1817,-3.4108,-1.7562;1.5956,2.2357,-.7365;2.2109,.4201,.7096;2.6662,2.9927,-.2596;3.2853,1.1575,1.2004;.2212,-4.1762,.1599;3.4971,2.4418,.7079;-.5236,-.3725,1.2068;-3.3822,1.017,1.6686;-3.5602,2.2857,.4544;-1.2183,2.2043,-.1126;-1.1148,1.8656,1.6035;-1.7961,-1.3645,-2.0913;-3.007,-2.3618,-1.2682;-.2086,.5607,-1.6787;.5172,-.8754,-.9684;-4.9689,-1.1255,-.8976;-4.9482,-.6821,.8152;-5.5054,.4796,-.3967;-2.2209,1.1954,-2.0055;-3.4854,.0846,-2.5431;-3.9149,1.6661,-1.8985;-1.9967,-2.1507,1.3545;-.1868,-3.1768,-2.8094;.9462,2.6639,-1.4924;2.0429,-.5823,1.0904;2.8467,3.9919,-.6364;3.9464,.74,1.95;.661,-4.7432,.9661; 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 CONF15 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 1970.8607064033 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 -0.0550526887 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 8.942951 0.000000 8.828874 2.960030 0.000000 8.804654 2.770627 1.359614 0.000000 9.098664 4.891883 2.192964 2.251547 0.000000 8.335293 1.443753 2.520627 2.951305 4.632419 0.000000 8.953886 2.399690 3.904520 4.471167 6.071673 1.568481 0.000000 6.769432 2.444491 3.139323 3.401937 4.848949 1.573087 2.496848 0.000000 8.186863 2.875733 4.898215 5.202963 6.950124 2.394665 1.544383 2.469818 0.000000 6.684506 3.201147 4.608302 4.873811 6.400704 2.481669 2.440774 1.555831 1.534988 0.000000 9.013828 2.418753 1.470125 2.484220 3.623001 1.535639 2.576881 2.643760 3.797566 3.818596 0.000000 6.074511 3.764319 3.188132 3.742935 4.446230 2.661757 3.547912 1.546394 3.719421 2.578296 2.997989 0.000000 10.429854 2.770456 4.576955 5.043553 6.755391 2.596123 1.533151 3.868731 2.552576 3.818977 3.251943 4.991861 0.000000 9.030810 3.777263 4.364036 5.275588 6.415134 2.579318 1.541995 3.175347 2.528238 3.054073 2.969764 3.613209 2.493555 0.000000 4.563287 4.882817 4.489717 4.796836 5.340023 3.977652 4.756791 2.529440 4.510864 3.057397 4.484106 1.511721 6.249543 4.819883 0.000000 9.009037 4.300238 1.343006 2.202094 1.327799 3.748165 5.045840 4.130934 6.066530 5.624332 2.530342 3.702523 5.757048 5.215904 4.852126 0.000000 4.028636 5.944668 5.694537 6.132490 6.593499 4.921928 5.347988 3.503105 4.932073 3.490548 5.484107 2.540799 6.880357 5.128851 1.397853 6.006776 0.000000 4.026813 5.235211 4.840938 4.788422 5.288649 4.657607 5.671709 3.211910 5.336185 3.877081 5.172597 2.524892 7.080564 5.992627 1.400686 5.145977 2.401218 0.000000 2.734040 7.082241 6.910375 7.208371 7.599557 6.185240 6.617572 4.685105 6.016038 4.537482 6.811588 3.827590 8.140013 6.457710 2.435555 7.166236 1.395197 2.786504 0.000000 2.734977 6.489745 6.216197 6.091566 6.485942 5.972621 6.882240 4.467288 6.352931 4.842375 6.558474 3.815066 8.309310 7.167664 2.436015 6.452176 2.787286 1.392400 2.425482 0.000000 8.951370 4.083751 2.102770 1.323231 1.357726 4.187093 5.717445 4.418594 6.439334 5.947274 3.522928 4.404718 6.326594 6.376995 5.260111 2.102267 6.618486 5.038606 7.585956 6.238529 0.000000 1.770617 7.297872 7.112061 7.171437 7.535371 6.611965 7.273541 5.058295 6.631471 5.102277 7.251353 4.303976 8.763003 7.347229 2.792671 7.338839 2.396768 2.396123 1.389271 1.391734 7.404718 0.000000 6.568541 2.391350 3.255473 3.071318 4.689804 2.146332 3.296714 1.092055 3.096715 2.179769 3.165491 2.132606 4.475666 4.203303 2.719311 4.257685 3.881981 2.890109 4.863040 4.104622 4.014816 4.933047 0.000000 8.582830 2.627466 5.183091 5.228284 7.198901 2.734206 2.166049 2.931538 1.093273 2.174047 4.215378 4.383167 2.677083 3.460885 5.109771 6.448095 5.661136 5.706056 6.648648 6.685407 6.498429 7.090748 3.211848 0.000000 8.535436 3.917781 5.864255 6.262142 7.935629 3.382649 2.198428 3.414481 1.093662 2.203841 4.663701 4.468563 2.937441 2.692756 5.138674 6.982204 5.291772 6.070497 6.306902 6.977809 7.492756 7.063593 4.105294 1.765119 0.000000 6.356209 4.137653 5.091372 5.560157 6.808598 3.155319 2.905386 2.182613 2.167306 1.093339 4.249488 2.570619 4.355090 2.951420 2.863085 5.941817 2.882353 3.952013 3.966338 4.806423 6.546507 4.792132 2.977167 3.043902 2.410974 0.000000 6.171306 3.688184 5.307384 5.339523 6.940585 3.307047 3.387499 2.209330 2.198503 1.091765 4.702264 3.187937 4.620755 4.122767 3.223981 6.324420 3.599768 3.734738 4.363111 4.474839 6.353860 4.733238 2.348582 2.421951 2.734412 1.752268 0.000000 8.863922 3.374046 2.054615 3.303379 3.896797 2.181462 2.838389 2.926779 4.076951 3.974343 1.088104 2.812867 3.684672 2.632807 4.308937 2.627884 5.128406 5.204425 6.500163 6.558646 4.128241 7.095186 3.671647 4.724811 4.787123 4.121335 4.954676 0.000000 10.083944 2.624674 2.085439 2.934903 4.097745 2.150110 2.790712 3.557585 4.193239 4.558289 1.091675 4.071977 2.913053 3.236672 5.560026 3.053040 6.527124 6.235182 7.865907 7.620492 3.968957 8.323647 4.031207 4.492367 4.987217 5.038254 5.449546 1.771515 0.000000 6.535077 4.262985 3.570676 4.418163 4.932872 2.930920 3.427799 2.181464 3.773546 2.835396 3.071971 1.092528 4.878469 3.028226 2.140039 3.972405 2.635980 3.402616 4.023999 4.566453 5.099360 4.792364 3.048960 4.635061 4.331062 2.484540 3.646350 2.529220 4.067001 0.000000 6.504522 3.869279 2.479188 3.062531 3.402515 2.900283 4.080989 2.174710 4.512053 3.518125 2.755360 1.091127 5.377058 4.189511 2.121841 2.745439 3.300823 2.713446 4.481348 4.061826 3.500842 4.763787 2.463284 5.073504 5.351823 3.637122 4.097652 2.617524 3.836580 1.758924 0.000000 11.041633 3.121944 4.306950 4.907276 6.414589 2.895670 2.188665 4.359275 3.511650 4.603640 3.002290 5.291043 1.094695 2.764256 6.678177 5.373782 7.376773 7.518138 8.698357 8.817351 6.112458 9.326180 4.975668 3.700425 3.930499 5.076559 5.482395 3.398369 2.348374 5.110177 5.492305 0.000000 10.631217 2.447721 4.791132 4.965233 6.903045 2.852557 2.187135 4.093061 2.787703 4.065262 3.673589 5.410760 1.090355 3.464518 6.591830 6.064427 7.330928 7.244229 8.522785 8.445265 6.273767 9.005212 4.452729 2.463218 3.296176 4.806743 4.669842 4.341522 3.306031 5.497931 5.752318 1.769363 0.000000 10.901907 3.786904 5.598803 6.121823 7.784235 3.532908 2.160788 4.619673 2.825550 4.249464 4.214311 5.694413 1.094921 2.692732 6.870910 6.732405 7.322843 7.795461 8.550407 8.960285 7.401323 9.279898 5.302499 3.010341 2.787556 4.629824 5.019928 4.475634 3.882617 5.450304 6.199583 1.764919 1.768812 0.000000 8.125858 4.161127 4.347218 5.301246 6.220837 2.794883 2.211810 2.866006 2.816368 2.772857 3.150399 2.901473 3.472851 1.091097 3.980501 5.043562 4.154335 5.254886 5.491996 6.371605 6.285404 6.450748 3.957066 3.857368 3.005560 2.367727 3.833702 2.596340 3.716841 2.135140 3.586221 3.763715 4.349624 3.726733 0.000000 9.773142 4.106276 4.166483 5.237953 6.146738 2.939623 2.195180 3.813482 3.493740 4.014358 2.766467 4.071582 2.707470 1.093583 5.413936 4.873553 5.805865 6.568171 7.177297 7.810712 6.260901 8.054911 4.800366 4.314855 3.719575 3.942124 5.097625 2.271105 2.799787 3.422183 4.407071 2.524401 3.742362 2.973748 1.766889 0.000000 9.504608 4.557213 5.444427 6.315331 7.508194 3.512356 2.163457 4.018639 2.743438 3.511999 4.029094 4.510397 2.746542 1.093943 5.559053 6.303337 5.660458 6.773500 6.910618 7.855232 7.448228 7.895164 5.029928 3.664539 2.458781 3.278861 4.488230 3.702871 4.176738 3.873843 5.193069 3.147308 3.734364 2.488513 1.761452 1.761007 0.000000 8.815172 0.972565 2.531348 1.964148 4.186505 1.960631 3.249856 2.671593 3.714394 3.737427 2.520294 3.783782 3.674451 4.495983 4.835401 3.815577 6.042937 4.972826 7.127557 6.234327 3.232416 7.189654 2.313869 3.471693 4.789220 4.660969 4.119513 3.540011 2.818492 4.444005 3.652675 3.867484 3.340520 4.721907 4.747235 4.733288 5.369301 0.000000 9.256567 4.988144 2.129700 3.229919 2.155352 4.194356 5.274650 4.576561 6.391293 5.964797 2.845390 3.917264 6.008197 5.128157 5.082577 1.078900 6.063711 5.574087 7.259701 6.849790 3.159429 7.583615 4.909950 6.917414 7.202123 6.106744 6.764600 2.527788 3.315583 3.904887 3.030064 5.543592 6.483180 6.890387 4.888716 4.646310 6.179148 4.654747 0.000000 4.875555 6.086241 5.859919 6.491599 6.953273 4.907933 5.061104 3.682959 4.730967 3.474120 5.419227 2.750113 6.575862 4.565809 2.152521 6.184134 1.084698 3.388620 2.141561 3.871936 7.074048 3.376104 4.320364 5.607070 4.923433 2.607617 3.803820 4.909865 6.398059 2.406544 3.603476 7.049949 7.159903 6.898903 3.528486 5.234110 4.979043 6.320253 6.093552 0.000000 4.875543 4.778555 4.269975 3.984743 4.539758 4.419343 5.652759 3.169970 5.456190 4.140087 4.837087 2.720562 6.942001 6.162496 2.154236 4.588306 3.387934 1.085365 3.871836 2.140613 4.135315 3.377263 2.577641 5.685426 6.326480 4.455028 4.028155 5.047041 5.850739 3.747451 2.579190 7.308430 6.997227 7.766346 5.560981 6.648990 7.034482 4.341437 5.187621 4.290795 0.000000 2.872936 7.951389 7.836794 8.212933 8.574720 6.994041 7.248521 5.539444 6.589578 5.193061 7.632226 4.698102 8.761718 6.941400 3.416555 8.076261 2.158651 3.869579 1.083080 3.405931 8.616600 2.152470 5.814153 7.277572 6.719320 4.471450 5.023095 7.236307 8.662274 4.711116 5.406272 9.345636 9.204044 9.063795 5.947779 7.681088 7.261016 8.071820 8.081758 2.471552 4.954901 0.000000 2.872591 7.000315 6.729490 6.414843 6.763087 6.660392 7.674790 5.212621 7.129961 5.661915 7.230252 4.681184 9.041033 8.084012 3.417916 6.928656 3.870412 2.157017 3.405246 1.083137 6.422678 2.154196 4.665869 7.339268 7.808635 5.750834 5.196374 7.330543 8.266051 5.519363 4.783909 9.543173 9.078769 9.742264 7.340897 8.709142 8.801621 6.635593 7.421344 4.955046 2.471966 4.298078 0.000000 9.160559 4.671651 3.142617 2.103662 2.154325 5.000689 6.546745 5.128922 7.136085 6.609229 4.510716 5.192478 7.109234 7.325799 5.859036 3.145814 7.244063 5.397032 8.084963 6.462144 1.079297 7.728779 4.534775 7.072560 8.214982 7.277562 6.872817 5.176866 4.910960 5.990204 4.326969 6.946760 6.926649 8.195086 7.238943 7.267351 8.379951 3.733000 4.174520 7.809608 4.386159 9.145901 6.467404 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:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;3;4;5;2;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:6.1508,.004,-.3516;-2.6912,-.3563,-1.6421;-2.4623,1.8061,.3662;-2.3346,2.2887,-.8984;-1.9988,3.9369,.5983;-2.1625,-.6005,-.321;-2.5488,-2.082,.0193;-.592,-.5923,-.4119;-1.5086,-2.8478,-.8273;-.1943,-2.0814,-.6238;-2.7981,.4036,.6517;.1787,.0636,.7574;-3.987,-2.4468,-.3668;-2.351,-2.4027,1.5145;1.6706,.0581,.5132;-2.2622,2.8053,1.241;2.5193,-.83,1.1802;2.2337,.9347,-.423;3.8907,-.8549,.9247;3.5994,.9273,-.6945;-2.053,3.5674,-.7071;4.4127,.0254,-.0147;-.3477,-.0173,-1.3077;-1.8091,-2.82,-1.8781;-1.4384,-3.8981,-.5305;.3221,-2.4552,.2644;.4958,-2.2039,-1.461;-2.4756,.2223,1.6749;-3.8836,.2983,.6026;-.0389,-.4554,1.6938;-.1417,1.0996,.8782;-4.7188,-1.8585,.196;-4.1731,-2.2929,-1.4301;-4.1698,-3.502,-.1391;-1.367,-2.1158,1.8886;-3.1044,-1.9108,2.136;-2.4584,-3.4806,1.6675;-2.5176,.5784,-1.8468;-2.3067,2.6633,2.3096;2.1101,-1.5161,1.9139;1.5962,1.6373,-.9502;4.5373,-1.5479,1.4489;4.0231,1.6117,-1.4192;-1.8835,4.2436,-1.531; 0.3827233 0.1478280 0.1182662 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= 1.22D-06 NBF= 1064 NBsUse= 1060 1.00D-06 EigRej= 8.99D-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= 1177 1177 1177 1177 1177 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -1361.08045765518 -1361.13650414121 -0.056046486027 -1361.13646007661 0.000044064603 -1361.13677834252 -0.000318265911 -1361.13680917513 -0.000030832617 -1361.13681293548 -0.000003760344 -1361.13681332002 -0.000000384542 -1361.13681334711 -0.000000027094 -1361.13681335191 -0.000000004792 -1361.13681335204 -0.000000000138 -1361.13681335197 0.000000000074 -1361.13681335229 -0.000000000318 -1361.13681335 12 1.355693063797e+03 -7.129114333064e+03 2.441484248106e+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. 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4.87466 4.88347 4.89574 4.90876 4.91243 4.93507 4.94660 4.95292 4.95410 4.97217 4.99752 5.00254 5.01383 5.02707 5.04227 5.07801 5.09295 5.12650 5.14175 5.15912 5.17979 5.19577 5.20376 5.22943 5.24446 5.25815 5.26864 5.28599 5.35688 5.37080 5.40085 5.42055 5.44025 5.44411 5.46142 5.49671 5.51721 5.53764 5.58687 5.60397 5.60890 5.63014 5.67300 5.68502 5.73008 5.75332 5.77685 5.82252 5.82770 5.83875 5.86130 5.86576 5.87303 5.88291 5.89305 5.89907 5.91056 5.92011 5.94735 5.95419 5.95964 6.00617 6.03596 6.04435 6.12006 6.18984 6.19523 6.24123 6.41008 6.53982 6.59300 6.70047 7.09237 7.12551 7.14641 7.18908 7.19452 7.19989 7.21225 7.22365 7.24787 7.25459 7.26271 7.27596 7.31155 7.31883 7.32486 7.33836 7.35643 7.36496 7.37762 7.38282 7.39119 7.39937 7.41178 7.41898 7.42684 7.44061 7.44559 7.46720 7.47175 7.49337 7.52544 7.54628 7.56961 7.58113 7.59640 7.61680 7.63206 7.64185 7.64846 7.67864 7.72812 7.73332 7.74781 7.77226 7.79885 7.81731 7.85777 7.86610 7.87653 7.88464 7.89231 7.92422 7.93230 7.93944 7.95494 7.96318 7.97421 8.00055 8.02293 8.03370 8.04053 8.05608 8.07284 8.13527 8.14310 8.18538 8.21366 8.25480 8.28553 8.30060 8.32312 8.35107 8.36103 8.40853 8.44482 8.46186 8.48711 8.56064 8.63850 8.69472 8.77816 8.81244 8.84359 8.90581 9.29347 9.37396 10.02467 10.17956 10.44617 10.51839 10.53855 10.56509 10.57378 10.66089 10.72551 10.78142 10.92698 10.97595 11.09238 11.31637 11.48907 12.30167 14.54891 14.57229 14.59905 14.90813 15.15764 24.01266 24.33209 24.40713 24.44297 24.47012 24.48655 24.50945 24.53067 24.59628 24.63044 24.96065 24.96409 24.98443 25.16066 25.36571 25.40374 25.78369 26.03550 27.05646 28.08817 36.18615 36.22680 36.32880 50.38357 216.03615 1-A. Mulliken charges: 1 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 Cl O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.348407 -0.916445 -0.272595 -0.659629 -0.945219 0.973533 -0.590672 0.295869 -0.149076 -0.343490 0.264740 -0.747377 -0.314384 -0.542618 0.790617 0.501423 -0.271051 -0.356099 -0.767933 -0.765914 0.430371 0.956764 0.077672 0.155090 0.137691 0.174005 0.139061 0.178408 0.153109 0.142466 0.241289 0.149401 0.161544 0.150853 0.173753 0.168792 0.155632 0.350807 0.225041 0.153317 0.170145 0.162111 0.159827 0.197579 -0.00000 -2.8128 -2.1765 3.8068 5.2097 -161.9429 -150.3326 -136.2995 1.6085 -10.0042 -10.4490 -12.4179 -0.8076 13.2255 1.6085 -10.0042 -10.4490 -123.1515 -77.6465 10.1214 28.0699 -6.2982 41.5866 0.5229 15.9560 -29.9887 -6.5913 -8964.6416 -3499.1143 -800.0523 -51.9255 -72.6713 146.0803 -199.5868 -39.5678 -1.7542 -1931.2435 -1497.5218 -619.1488 -69.7818 44.6250 -50.8123 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-DEPAZ07 PAULAPLA 2021-07-27T00:00:00.000 0 Single Point metconazole_trans CONF15 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1361.1368134 RMSD=3.525e-09 Dipole=-1.2322556,0.2774496,-1.614222 Quadrupole=-7.2586015,-3.6594336,10.9180351,-5.3703167,8.0991307,-4.6008229 PG=C01 [X(C17H22Cl1N3O1)] 0 4.8584893856 3.3912002411 1.3246487679 0 -2.65405078 -1.4579605923 1.1705437897 0 -1.0115465796 -2.8250375004 -0.8776397926 0 -0.7635853384 -3.3165775988 0.365522696 0 0.6156267373 -4.2723801207 -1.1357033247 0 -2.226538004 -0.7845284082 -0.032844958 0 -3.3568889033 0.2530742483 -0.3581451531 0 -0.9581219292 0.0793816516 0.3126731713 0 -3.0436983485 1.3493345204 0.6836048593 0 -1.5153443853 1.4899026712 0.6598663958 0 -2.0611698246 -1.8309020781 -1.1445741098 0 0.1677512231 0.134034623 -0.7459857054 0 -4.7736960894 -0.3094598844 -0.1945489305 0 -3.2233896597 0.8262855116 -1.7834009792 0 1.348406592 0.9443955487 -0.2615597908 0 -0.181705148 -3.4108208201 -1.7562100123 0 1.5956081539 2.235651409 -0.7364717529 0 2.2108983009 0.4201364335 0.7096157185 0 2.6661620594 2.9926745423 -0.2596027805 0 3.2852689779 1.1574502002 1.200404356 0 0.2211540507 -4.1761951958 0.1598885981 0 3.4971262096 2.441774446 0.7079097188 0 -0.5235522887 -0.3725050565 1.2068389283 0 -3.3822459618 1.016969276 1.6685739798 0 -3.5601890533 2.2857022178 0.4543670928 0 -1.2182540513 2.2042894673 -0.1126480006 0 -1.1147640774 1.8655747406 1.6034538189 0 -1.79609968 -1.3645448853 -2.0912622771 0 -3.007021937 -2.3617843334 -1.2681910063 0 -0.208648717 0.560735551 -1.6786517089 0 0.5172023839 -0.8754065137 -0.9684052926 0 -4.9689487313 -1.1255109302 -0.8976097602 0 -4.9482026032 -0.6821277626 0.8151739266 0 -5.5054285646 0.4795558055 -0.396719626 0 -2.220920266 1.1953682324 -2.0054947268 0 -3.4854428135 0.084560668 -2.5430690727 0 -3.9149389047 1.6660665113 -1.898463144 0 -1.9966905842 -2.1507196106 1.3545139753 0 -0.1868244697 -3.176784684 -2.8094078254 0 0.946169965 2.6638662332 -1.4924029645 0 2.0428975377 -0.5822708719 1.0903672385 0 2.8467084339 3.9919269277 -0.6363784279 0 3.9463940202 0.7400040069 1.9499636059 0 0.6610195232 -4.743202143 0.9660541432