Gaussian 16 GINC-DEPAZ05 VALENTIN Optimization Deltamethrin CONF52 octanol EM64L-G16RevC.01 11-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 47 47 126 126 782 (5D, 7F) 6-311+G(d,p) 135 135 C1[X(C22H19Br2NO3)] C1[X(C22H19Br2NO3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 486.0482999999997 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nBr0Br0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9216,-2.11,-1.3837;.9834,.2395,-2.2857;-1.7167,1.3428,1.0955;-3.1119,.3518,2.5238;2.2965,-1.9327,1.695;.6743,3.602,1.2058;-4.1306,1.2332,-.824;-3.1082,.2188,-1.2156;-3.6185,.2528,.2199;-3.7886,2.7008,-.7542;-5.5478,.9846,-1.2837;-1.7288,.5896,-1.5897;-2.8152,.639,1.3917;-.7326,-.2758,-1.7344;-.9068,1.7658,2.1846;-.0734,.6468,2.7642;-.0337,2.8002,1.6232;.7302,-.1123,1.922;-.1102,.3936,4.127;1.5141,-1.1223,2.4603;.6712,-.6267,4.65;1.487,-1.3828,3.8255;2.9753,-1.4464,.6088;3.1041,-2.2995,-.4779;3.5751,-.1933,.6024;3.841,-1.8947,-1.5801;4.2947,.2044,-.5153;4.4334,-.6399,-1.6085;-3.4966,-.6377,-1.7587;-4.3131,-.5384,.4761;-2.7667,2.9176,-.4538;-4.4511,3.2073,-.0501;-3.9422,3.1579,-1.7336;-6.2648,1.4455,-.6019;-5.7784,-.0799,-1.3403;-5.7081,1.4123,-2.2753;-1.5205,1.6325,-1.8015;-1.5122,2.2317,2.9687;.7489,.0893,.8575;-.7432,.9856,4.7754;.6486,-.833,5.7118;2.1008,-2.1759,4.2336;2.6295,-3.2725,-.4579;3.4918,.4707,1.4537;3.9381,-2.5616,-2.4271;4.7576,1.1829,-.5227;4.9997,-.3222,-2.4741; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/valentin/opt-b3lyp-pople.com-5086640/Gau-13278.inp" -scrdir="/temporal/valentin/opt-b3lyp-pople.com-5086640/" chk=/home/valentin/Almacen/Insecticides/G3/Deltamethrin/gaussian/octanol/CONF52 #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 Deltamethrin CONF52 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 45 46 47 79 79 16 16 16 14 12 12 12 12 12 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 78.9183361 78.9183361 15.9949146 15.9949146 15.9949146 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 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 3 3 0 0 0 2 0 0 0 0 0 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 -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 -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 R47 R48 R49 1 2 3 3 4 5 5 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 15 15 15 16 16 18 18 19 19 20 21 21 22 23 23 24 24 25 25 26 26 27 27 28 14 14 13 15 13 20 23 17 8 9 10 11 9 12 29 13 30 31 32 33 34 35 36 14 37 16 17 38 18 19 20 39 21 40 22 22 41 42 24 25 26 43 27 44 28 45 28 46 47 1.877 1.8746 1.3378 1.4217 1.205 1.3619 1.37 1.1482 1.4925 1.5209 1.5085 1.5105 1.5239 1.4765 1.086 1.4723 1.0836 1.0869 1.0914 1.0917 1.0915 1.0907 1.0917 1.3275 1.0844 1.5108 1.4654 1.0947 1.3897 1.3866 1.3872 1.0835 1.3876 1.0824 1.3901 1.3846 1.0819 1.0827 1.3876 1.3892 1.3863 1.0827 1.3876 1.0829 1.3879 1.0824 1.3882 1.0825 1.0822 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 20 8 8 9 9 10 7 7 9 9 12 7 7 8 8 13 7 7 7 31 31 32 7 7 7 34 34 35 8 8 14 3 3 4 1 1 2 3 3 3 16 16 17 15 15 18 16 16 20 16 16 21 5 5 18 19 19 22 20 20 21 5 5 24 23 23 26 23 23 27 24 24 28 25 25 28 26 26 27 3 5 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 15 23 10 11 10 11 11 12 29 12 29 29 13 30 13 30 30 31 32 33 32 33 33 34 35 36 35 36 36 14 37 37 4 9 9 2 12 12 16 17 38 17 38 38 18 19 19 20 39 39 21 40 40 18 22 22 22 41 41 21 42 42 24 25 25 26 43 43 27 44 44 28 45 45 28 46 46 27 47 47 117.0456 121.2597 121.2057 116.8025 121.2696 114.7512 112.7621 122.3901 114.9796 123.0879 111.6534 113.9173 124.1186 114.6559 124.9546 114.9005 110.6774 114.8317 110.1041 109.51 107.4449 107.2606 107.3992 110.8944 112.0154 110.4739 107.7983 107.7867 107.7055 124.4016 118.0683 117.4798 122.3837 114.1896 123.4267 114.5683 122.7563 122.6714 112.8161 104.8294 111.1154 109.9475 110.2123 107.6685 119.4084 119.8426 120.7475 119.2929 120.2483 120.4571 119.3287 120.2956 120.3757 122.6763 116.842 120.4331 120.5889 119.8936 119.5169 119.6033 119.7642 120.6322 116.6544 122.5314 120.7238 119.5032 119.8229 120.6739 119.0887 121.0822 119.8287 120.4733 119.3378 120.1824 120.7832 119.1001 120.1144 119.4181 120.3428 120.239 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A81 A82 6 6 17 17 15 15 2 2 -1 -2 180.4308 estimate D2E/DX2|estimate D2E/DX2 178.3554 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 15 15 13 13 13 23 23 20 20 10 10 11 11 10 10 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 12 12 29 29 7 7 9 9 29 29 7 7 8 8 30 30 8 8 37 37 3 3 17 17 38 38 15 15 19 19 15 15 18 18 16 16 39 39 16 16 40 40 5 5 18 18 19 19 41 41 5 5 25 25 5 5 24 24 23 23 43 43 23 23 44 44 24 24 45 45 25 25 46 46 3 3 3 3 3 5 5 5 5 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 9 9 9 9 9 9 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 13 13 15 15 15 20 20 23 23 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 4 9 16 17 38 18 22 24 25 12 29 12 29 13 30 13 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 13 30 13 30 14 37 14 37 14 37 3 4 3 4 3 4 1 2 1 2 18 19 18 19 18 19 20 39 20 39 21 40 21 40 5 22 5 22 22 41 22 41 21 42 21 42 20 42 20 42 26 43 26 43 27 44 27 44 28 45 28 45 28 46 28 46 27 47 27 47 26 47 26 47 -0.9516 179.0386 76.0442 -164.3352 -48.3073 38.0967 -144.4315 -145.0868 38.3502 -1.7236 -147.3324 142.6493 -2.9594 2.6846 143.9726 -138.4323 2.8557 -32.6661 -154.0748 88.0521 39.8413 -81.5674 160.5594 -178.3445 60.2469 -57.6263 152.5557 32.0733 -88.0014 84.2697 -36.2126 -156.2873 -60.1487 179.3689 59.2942 -0.5963 -143.675 140.6014 -2.4773 168.6253 -14.0262 94.9849 -87.6666 -45.4374 131.9111 -53.9423 126.0477 19.087 -160.9229 163.4681 -16.5418 -3.5699 177.1975 179.0672 -0.1654 52.5948 -127.8424 -64.0253 115.5376 177.44 -2.9971 178.7613 -0.7562 -0.7974 179.685 -179.259 0.8059 0.2979 -179.6372 178.0358 0.6522 -2.4477 -179.8313 0.3551 -179.922 -179.7098 0.0131 -177.5443 2.2624 -0.0124 179.7943 -0.497 179.698 179.7791 -0.0259 -176.5599 3.447 0.0693 -179.9238 177.1973 -2.578 0.7708 -179.0045 -0.8184 -179.8898 179.1746 0.1033 -0.8789 179.6669 178.8993 -0.5549 0.7122 -179.3717 179.7757 -0.3082 0.1457 -179.7705 179.5943 -0.3218 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 814 A 782 A 1276 814 3902.7010108519 47 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= 782 RedAO= T EigKep= 1.29D-06 NBF= 782 NBsUse= 780 1.00D-06 EigRej= 7.51D-07 NBFU= 780 Berny optimization. local minimum Step number 98 out of a maximum of 250 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00000 0.00083 0.00125 0.00364 0.00407 0.00675 0.00836 0.01467 0.01567 0.01801 0.01917 0.02062 0.02100 0.02134 0.02202 0.02222 0.02237 0.02249 0.02250 0.02253 0.02258 0.02265 0.02272 0.02278 0.02304 0.02339 0.02435 0.02562 0.02718 0.02982 0.03035 0.03728 0.04290 0.04518 0.04848 0.05452 0.05563 0.05824 0.05912 0.06479 0.06599 0.07151 0.07758 0.08498 0.08971 0.09382 0.10811 0.12269 0.12573 0.14516 0.14526 0.15391 0.15657 0.15692 0.15905 0.15957 0.15974 0.15982 0.16004 0.16007 0.16013 0.16053 0.16058 0.16082 0.16238 0.16931 0.17481 0.18788 0.18949 0.19386 0.20770 0.21344 0.21748 0.21889 0.22061 0.22325 0.22698 0.22818 0.23161 0.23850 0.24446 0.25080 0.25347 0.25780 0.26798 0.27591 0.29490 0.30459 0.30926 0.31537 0.32101 0.34069 0.34471 0.34602 0.34633 0.34658 0.34693 0.34729 0.34829 0.35010 0.35277 0.35509 0.35580 0.35658 0.35693 0.35701 0.35710 0.35728 0.35747 0.35767 0.35794 0.35884 0.36558 0.37190 0.38877 0.42172 0.42898 0.43286 0.43493 0.45686 0.46970 0.47301 0.47543 0.47687 0.47816 0.47980 0.48648 0.50884 0.52646 0.55214 0.60606 0.71678 1.00981 1.35643 2.08649 -5.83254563e-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 R47 R48 R49 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 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 3.61440 3.61245 2.56186 2.73617 2.29594 2.60988 2.62300 2.17663 2.83910 2.90533 2.86493 2.86793 2.91443 2.79979 2.05184 2.78565 2.04627 2.05743 2.06764 2.06848 2.06818 2.06500 2.06913 2.51463 2.04923 2.86829 2.77508 2.06464 2.63743 2.63397 2.63027 2.04537 2.63480 2.04767 2.63554 2.62926 2.04827 2.04765 2.63216 2.63378 2.63007 2.04722 2.63449 2.04600 2.63698 2.04920 2.63609 2.04948 2.04870 2.03461 2.11626 2.10552 2.04562 2.09714 2.00794 1.97703 2.13626 2.01743 2.15182 1.94076 1.98323 2.16404 2.00729 2.18229 2.01366 1.92567 1.98223 1.91590 1.91151 1.88240 1.88753 1.88141 1.92929 1.95249 1.91920 1.88886 1.88541 1.88674 2.18137 2.06181 2.03970 2.13542 1.98752 2.16022 2.00562 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-0.00001 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00002 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 3.61439 3.61247 2.56185 2.73617 2.29595 2.60988 2.62300 2.17663 2.83911 2.90533 2.86494 2.86794 2.91443 2.79981 2.05184 2.78565 2.04627 2.05742 2.06764 2.06848 2.06818 2.06500 2.06913 2.51463 2.04922 2.86830 2.77509 2.06464 2.63744 2.63398 2.63028 2.04537 2.63480 2.04767 2.63554 2.62926 2.04828 2.04765 2.63216 2.63378 2.63007 2.04722 2.63449 2.04600 2.63699 2.04920 2.63610 2.04948 2.04870 2.03460 2.11625 2.10550 2.04562 2.09718 2.00793 1.97702 2.13627 2.01742 2.15180 1.94076 1.98324 2.16404 2.00730 2.18229 2.01367 1.92565 1.98223 1.91590 1.91152 1.88241 1.88752 1.88140 1.92929 1.95249 1.91921 1.88885 1.88541 1.88673 2.18138 2.06181 2.03969 2.13542 1.98752 2.16022 2.00561 2.14453 2.13267 1.95636 1.82989 1.91516 1.94827 1.92515 1.88567 2.08412 2.09037 2.10863 2.07720 2.10142 2.10454 2.08409 2.09646 2.10259 2.13916 2.03416 2.10827 2.10151 2.09321 2.08847 2.08658 2.07787 2.11873 2.02537 2.14396 2.11220 2.08378 2.07993 2.11944 2.07636 2.10402 2.10277 2.10122 2.08439 2.09745 2.10656 2.07970 2.09692 2.08602 2.09930 2.09786 3.15592 3.11873 0.03235 -3.10205 1.36904 -2.79756 -0.77625 0.73009 -2.47188 -2.63062 0.57238 -0.05349 -2.60391 2.48014 -0.07027 0.05028 2.51091 -2.40877 0.05186 -0.61103 -2.71972 1.50106 0.64634 -1.46235 2.75842 3.11653 1.00784 -1.05457 2.66432 0.55806 -1.53864 1.46416 -0.64209 -2.73880 -1.04178 3.13515 1.03844 -0.00449 -2.50628 2.44355 -0.05824 2.93988 -0.22918 1.65076 -1.51830 -0.78250 2.33163 -0.97176 2.17715 0.29525 -2.83903 2.82389 -0.31038 -0.07225 3.10071 3.09649 -0.01374 0.92003 -2.21010 -1.12693 2.02613 3.05965 -0.07047 3.13865 0.00370 -0.01453 3.13370 3.13641 0.00478 0.00644 -3.12519 3.09107 0.01235 -0.05717 -3.13589 0.00402 -3.13793 3.13561 -0.00633 -3.08450 0.05451 -0.00214 3.13687 -0.00615 3.13809 3.13579 -0.00315 -3.09143 0.05930 -0.01004 3.14069 3.09904 -0.05156 0.02183 -3.12877 -0.00827 -3.13280 3.12397 -0.00056 -0.01556 3.13038 3.13503 -0.00221 0.01436 -3.12793 3.13876 -0.00352 -0.00229 3.13999 3.13491 -0.00600 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000004 0.000363 0.000048 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.228090e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 3 3 4 5 5 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 15 15 15 16 16 18 18 19 19 20 21 21 22 23 23 24 24 25 25 26 26 27 27 28 14 14 13 15 13 20 23 17 8 9 10 11 9 12 29 13 30 31 32 33 34 35 36 14 37 16 17 38 18 19 20 39 21 40 22 22 41 42 24 25 26 43 27 44 28 45 28 46 47 1.9127 1.9116 1.3557 1.4479 1.215 1.3811 1.388 1.1518 1.5024 1.5374 1.5161 1.5176 1.5423 1.4816 1.0858 1.4741 1.0828 1.0887 1.0941 1.0946 1.0944 1.0928 1.0949 1.3307 1.0844 1.5178 1.4685 1.0926 1.3957 1.3938 1.3919 1.0824 1.3943 1.0836 1.3947 1.3913 1.0839 1.0836 1.3929 1.3937 1.3918 1.0833 1.3941 1.0827 1.3954 1.0844 1.395 1.0845 1.0841 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 20 8 8 9 9 10 7 7 9 9 12 7 7 8 8 13 7 7 7 31 31 32 7 7 7 34 34 35 8 8 14 3 3 4 1 1 2 3 3 3 16 16 17 15 15 18 16 16 20 16 16 21 5 5 18 19 19 22 20 20 21 5 5 24 23 23 26 23 23 27 24 24 28 25 25 28 26 26 27 3 5 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 15 23 10 11 10 11 11 12 29 12 29 29 13 30 13 30 30 31 32 33 32 33 33 34 35 36 35 36 36 14 37 37 4 9 9 2 12 12 16 17 38 17 38 38 18 19 19 20 39 39 21 40 40 18 22 22 22 41 41 21 42 42 24 25 25 26 43 43 27 44 44 28 45 45 28 46 46 27 47 47 116.5747 121.2528 120.6372 117.2053 120.1573 115.0466 113.2753 122.3988 115.5901 123.2902 111.1972 113.6307 123.9902 115.009 125.0361 115.3744 110.3325 113.5732 109.7732 109.5217 107.8536 108.1474 107.7966 110.5403 111.8693 109.9621 108.2238 108.0259 108.102 124.9836 118.133 116.8659 122.3506 113.8766 123.7714 114.9134 122.8723 122.1922 112.0911 104.8455 109.7301 111.6284 110.3036 108.0398 119.4112 119.77 120.8155 119.0157 120.4028 120.5804 119.4096 120.1186 120.4694 122.5649 116.5492 120.7942 120.4078 119.9317 119.6604 119.5519 119.0532 121.3947 116.0446 122.8404 121.0198 119.3921 119.1708 121.435 118.9667 120.5513 120.4799 120.3911 119.4265 120.1752 120.697 119.1581 120.1444 119.52 120.2812 120.1988 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A81 6 17 15 2 -1 180.8215 -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 15 15 13 13 13 23 23 20 20 10 10 11 11 10 10 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 12 12 29 29 7 7 9 9 29 29 7 7 8 8 30 30 8 8 37 37 3 3 17 17 38 38 15 15 19 19 15 15 18 18 16 16 39 39 16 16 40 40 5 5 18 18 19 19 41 41 5 5 25 25 5 5 24 24 23 23 43 43 23 23 44 44 24 24 45 45 25 25 46 3 3 3 3 3 5 5 5 5 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 9 9 9 9 9 9 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 13 13 15 15 15 20 20 23 23 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 4 9 16 17 38 18 22 24 25 12 29 12 29 13 30 13 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 13 30 13 30 14 37 14 37 14 37 3 4 3 4 3 4 1 2 1 2 18 19 18 19 18 19 20 39 20 39 21 40 21 40 5 22 5 22 22 41 22 41 21 42 21 42 20 42 20 42 26 43 26 43 27 44 27 44 28 45 28 45 28 46 28 46 27 47 27 47 26 47 26 1.8549 -177.7338 78.4386 -160.2891 -44.4773 41.8323 -141.6269 -150.7244 32.7941 -3.0691 -149.1967 142.0998 -4.0278 2.8783 143.8625 -138.0128 2.9713 -35.0021 -155.8204 86.0118 37.0395 -83.7788 158.0534 178.5694 57.7511 -60.4167 152.6554 31.975 -88.1569 83.8909 -36.7895 -156.9213 -59.6865 179.6332 59.5013 -0.258 -143.601 140.0046 -3.3383 168.4383 -13.1335 94.5773 -86.9946 -44.8382 133.59 -55.6769 124.7411 16.9171 -162.6649 161.7985 -17.7835 -4.139 177.6575 177.4148 -0.7887 52.7154 -126.6291 -64.5676 116.0878 175.3066 -4.038 179.8295 0.211 -0.833 179.5485 179.7046 0.2754 0.3695 -179.0597 177.1062 0.7087 -3.276 -179.6736 0.23 -179.7899 179.6572 -0.3627 -176.7296 3.1223 -0.1234 179.7286 -0.3522 179.7994 179.6676 -0.1807 -177.1263 3.3966 -0.5757 179.9472 177.5623 -2.9551 1.2513 -179.2661 -0.4739 -179.4968 178.9911 -0.0319 -0.8921 179.357 179.6249 -0.126 0.8228 -179.217 179.8384 -0.2014 -0.1313 179.9085 179.6172 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0652075097 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 0 0 0 486.0482999999997 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0.1736168 0.1216746 0.0970130 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= 802 802 802 802 802 MxSgAt= 47 MxSgA2= 47. 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= 782 RedAO= T EigKep= 1.38D-06 NBF= 782 NBsUse= 780 1.00D-06 EigRej= 8.14D-07 NBFU= 780 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= 800 800 800 800 800 MxSgAt= 47 MxSgA2= 47. 1 1.35801919e+00 -3.86220443e-01 -3.75379624e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 35 35 8 8 8 7 6 6 6 6 6 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 -0.002004001 -0.014875092 0.003636277 0.013301367 0.005606163 -0.003933142 0.001616459 0.004084722 -0.012562189 -0.004714528 -0.003677933 0.016990701 0.000815301 -0.012169683 0.002525454 0.005071424 0.006195062 -0.002986671 -0.003518882 0.004766172 -0.002923373 0.002625873 -0.002399705 -0.007892359 -0.001824154 -0.005642781 0.008057950 0.001618940 0.004426905 0.000539599 -0.003995484 -0.001302737 -0.000969795 -0.002189161 0.003644784 -0.001820598 -0.006949414 -0.003043016 -0.010129559 -0.005846075 0.005289589 0.000181303 0.007010681 0.005914059 0.008085411 -0.000613980 -0.000224437 0.000493193 -0.003298047 -0.001869652 0.001640775 -0.000494092 0.000808506 -0.006057375 -0.002492938 0.002871533 0.003670873 -0.003708925 0.004739323 0.005126970 -0.000172619 -0.000804967 0.004922772 0.002006992 -0.003846587 0.002784284 0.002955797 0.002367423 -0.006473876 -0.001085246 -0.004883746 -0.000968512 0.000794169 0.003890041 0.003678419 0.000597262 -0.003183463 -0.003562218 0.002270007 0.004373085 0.000169517 0.002707317 0.001289947 -0.003919089 0.001009512 -0.000571214 0.000175204 0.000735834 0.000526481 0.001427184 0.001656273 -0.001692995 0.001285313 -0.001509458 0.000531568 0.001411118 -0.000647867 0.000437711 -0.002072270 -0.001032528 0.001228557 0.001561551 -0.000006333 -0.001769908 0.000090783 0.000288519 0.001169588 -0.001942851 0.000747131 -0.000183474 0.000664815 -0.001206459 -0.001385097 -0.001361864 0.000247463 -0.000039413 0.000243198 -0.000848192 0.000388870 0.000253552 -0.000093590 -0.000292983 0.001512775 0.000992719 -0.000738346 -0.001121292 -0.000889367 -0.000193652 0.001312624 -0.001257257 -0.000732995 0.000700418 0.000048855 -0.000877563 -0.001216135 0.000614025 0.001397669 -0.000032485 0.000666679 0.000453679 -0.001196382 0.016990701 0.004025037 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -6278.81196430172 -6278.81196474483 -0.000000443111 -6278.81196474100 0.000000003833 -6278.81196475217 -0.000000011180 -6278.81196475206 0.000000000115 -6278.81196475211 -0.000000000047 -6278.81196475259 -0.000000000478 -6278.81196475204 0.000000000549 -6278.81196475 8 6.267821432431e+03 -2.271488051396e+04 6.279386160812e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245379432 LenY= 4244716022 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) PT1666269.500S 2023-05-12T11:01:09.000 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 45 46 47 Br Br O O O N C C C C C 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 0.015880 0.097865 0.170391 -0.272866 0.011091 -0.307274 -0.215078 0.068564 -0.116077 -0.583502 -0.262440 -0.347629 -0.374272 -0.030148 0.487775 0.876089 -0.469856 1.065886 -0.428037 -1.136868 -0.228065 -0.531401 -0.230039 -0.137518 0.042628 -0.089536 -0.112369 -0.243350 0.204795 0.200042 0.148695 0.167195 0.169337 0.164781 0.157154 0.169026 0.202164 0.234495 0.177429 0.154662 0.165873 0.164525 0.157060 0.172098 0.156346 0.158974 0.155506 -0.00000 -482.84366 -482.84011 -62.49637 -62.49280 -56.31682 -56.31337 -56.31285 -56.31265 -56.30921 -56.30906 -19.19098 -19.17179 -19.12883 -14.33603 -10.32312 -10.29175 -10.27362 -10.24878 -10.24126 -10.23505 -10.20882 -10.20656 -10.20274 -10.20109 -10.20067 -10.18853 -10.18606 -10.18434 -10.18371 -10.17835 -10.17723 -10.17634 -10.17443 -10.17179 -10.16237 -10.16208 -8.70603 -8.70250 -6.53771 -6.53448 -6.52449 -6.52397 -6.52073 -6.52033 -2.64858 -2.64528 -2.64486 -2.64448 -2.64140 -2.64111 -2.63397 -2.63397 -2.63020 -2.63019 -1.13200 -1.08898 -1.04255 -0.93641 -0.89985 -0.88084 -0.86335 -0.85916 -0.81655 -0.78564 -0.77279 -0.76192 -0.75603 -0.75294 -0.73736 -0.72881 -0.69623 -0.67112 -0.64971 -0.63161 -0.61441 -0.60041 -0.59407 -0.57732 -0.55895 -0.55226 -0.54144 -0.51786 -0.50491 -0.49636 -0.49373 -0.48947 -0.48337 -0.47867 -0.47495 -0.46177 -0.45294 -0.44521 -0.44138 -0.43874 -0.42859 -0.42234 -0.41785 -0.41207 -0.40929 -0.40368 -0.39541 -0.39160 -0.38518 -0.38386 -0.38024 -0.37642 -0.37452 -0.36973 -0.36360 -0.36236 -0.35824 -0.34950 -0.34852 -0.34057 -0.32963 -0.32482 -0.31416 -0.30507 -0.30191 -0.29072 -0.28411 -0.27109 -0.26451 -0.25990 -0.24702 -0.23065 -0.04681 -0.04573 -0.03611 -0.02657 -0.01783 -0.01135 -0.00678 -0.00335 0.00049 0.00316 0.01090 0.01283 0.01521 0.01977 0.02744 0.02837 0.03060 0.03482 0.03700 0.04498 0.04635 0.04837 0.05051 0.05187 0.05310 0.05931 0.06245 0.06915 0.07097 0.07368 0.07659 0.07858 0.08228 0.08292 0.08734 0.09075 0.09348 0.09842 0.10020 0.10269 0.10638 0.10682 0.11143 0.11282 0.11613 0.11793 0.12119 0.12315 0.12479 0.12757 0.13153 0.13353 0.13636 0.13700 0.14012 0.14188 0.14391 0.14601 0.14863 0.15294 0.15576 0.15722 0.15816 0.16242 0.16545 0.16885 0.16978 0.17275 0.17572 0.17876 0.18137 0.18250 0.18538 0.18879 0.18942 0.19294 0.19650 0.19734 0.20055 0.20111 0.20372 0.20693 0.20722 0.21062 0.21345 0.21537 0.21795 0.21908 0.22059 0.22371 0.22509 0.22643 0.22741 0.22795 0.23222 0.23425 0.23634 0.23711 0.23803 0.24050 0.24259 0.24685 0.24974 0.25081 0.25383 0.25491 0.25743 0.26002 0.26036 0.26376 0.26450 0.26654 0.26928 0.27066 0.27199 0.27920 0.28029 0.28405 0.28601 0.28732 0.28994 0.29163 0.29433 0.30020 0.30156 0.30514 0.30710 0.30771 0.31456 0.31575 0.31803 0.31924 0.32242 0.32490 0.32914 0.33384 0.33508 0.34349 0.34563 0.34732 0.34968 0.35502 0.35707 0.36027 0.36657 0.36736 0.37447 0.37708 0.38139 0.38894 0.39396 0.39691 0.40271 0.40753 0.41229 0.41367 0.41963 0.42661 0.43056 0.43989 0.44050 0.44912 0.45128 0.45703 0.46052 0.46807 0.47736 0.48369 0.48639 0.49520 0.50162 0.50639 0.51650 0.52233 0.52825 0.52935 0.53979 0.54304 0.54966 0.55502 0.55982 0.56115 0.56395 0.56616 0.56973 0.57569 0.57936 0.58095 0.58879 0.59515 0.59673 0.60352 0.60459 0.61293 0.61682 0.62143 0.62781 0.62985 0.63501 0.63668 0.64015 0.64358 0.64862 0.65074 0.65599 0.66307 0.66699 0.67121 0.67282 0.67819 0.68007 0.68435 0.68589 0.68800 0.69529 0.69765 0.70299 0.70545 0.70798 0.70895 0.71310 0.71514 0.72100 0.72331 0.72773 0.73193 0.73721 0.73881 0.74382 0.74437 0.74690 0.75473 0.75885 0.76129 0.76583 0.76885 0.77857 0.77994 0.78341 0.79055 0.79486 0.79960 0.80074 0.80417 0.81006 0.81426 0.82481 0.82675 0.83116 0.83185 0.83516 0.84118 0.84612 0.84962 0.85736 0.86326 0.86595 0.87100 0.87600 0.88353 0.89188 0.89684 0.89917 0.90712 0.91821 0.91968 0.92928 0.93571 0.94117 0.94974 0.95422 0.95930 0.96448 0.96989 0.97128 0.97420 0.98784 0.99504 1.00088 1.00862 1.01902 1.02053 1.02871 1.03784 1.04302 1.04413 1.05173 1.05823 1.06987 1.07187 1.07906 1.08897 1.09193 1.09418 1.10483 1.10864 1.11152 1.12746 1.13820 1.13948 1.14341 1.14681 1.15291 1.16015 1.17423 1.19292 1.20034 1.20792 1.22404 1.23076 1.23743 1.25769 1.27820 1.29332 1.30133 1.31084 1.31608 1.33596 1.33954 1.34862 1.36188 1.36650 1.37079 1.39095 1.39868 1.40331 1.41364 1.42297 1.42956 1.44833 1.46236 1.47301 1.48080 1.48616 1.48718 1.49412 1.50713 1.51613 1.51739 1.52554 1.52792 1.53539 1.55031 1.55262 1.56119 1.56743 1.57402 1.57553 1.57750 1.58299 1.58380 1.59139 1.60140 1.60341 1.61452 1.62995 1.63126 1.63946 1.65088 1.65889 1.66279 1.66652 1.67082 1.67560 1.68283 1.69275 1.69342 1.70151 1.70652 1.71669 1.72524 1.72939 1.73991 1.74450 1.74682 1.75356 1.76158 1.76699 1.76945 1.78029 1.78929 1.79447 1.80710 1.81557 1.82486 1.83274 1.83609 1.84519 1.85187 1.86374 1.87303 1.87588 1.89585 1.90772 1.91086 1.91804 1.92507 1.92993 1.93504 1.94065 1.94818 1.95232 1.95546 1.95796 1.97466 1.97790 1.98020 1.98728 1.99817 2.00224 2.01202 2.01306 2.01916 2.02594 2.03110 2.04677 2.05739 2.05866 2.06881 2.08237 2.08531 2.08913 2.09185 2.09408 2.10066 2.10281 2.11081 2.12182 2.13682 2.14570 2.15317 2.16970 2.18256 2.19078 2.19775 2.21309 2.21890 2.22653 2.23449 2.25498 2.26288 2.26879 2.28491 2.29784 2.32388 2.32598 2.34285 2.34782 2.35885 2.40337 2.41257 2.41670 2.43362 2.43479 2.44451 2.45488 2.45594 2.47100 2.47659 2.49137 2.50730 2.51444 2.52013 2.52712 2.53924 2.55554 2.56518 2.58783 2.61581 2.62873 2.63339 2.63792 2.65426 2.66157 2.66681 2.67786 2.70390 2.70997 2.72129 2.72306 2.72832 2.73561 2.73943 2.74672 2.75900 2.75988 2.76606 2.77064 2.77503 2.77817 2.78461 2.78877 2.79349 2.79914 2.80493 2.80717 2.81986 2.82868 2.83517 2.83838 2.84885 2.85421 2.85862 2.86740 2.87462 2.89087 2.89569 2.90249 2.91310 2.92511 2.92859 2.93817 2.94198 2.95353 2.95718 2.96663 2.97371 2.98244 2.99739 3.00371 3.01513 3.04893 3.06862 3.07542 3.08835 3.09287 3.10471 3.10686 3.11670 3.12765 3.13579 3.16287 3.16416 3.17425 3.19243 3.20897 3.22267 3.22968 3.23974 3.26135 3.28200 3.29495 3.32832 3.35241 3.36328 3.37930 3.38676 3.39762 3.42278 3.45351 3.46149 3.51993 3.54404 3.55391 3.58019 3.60321 3.62445 3.64153 3.65294 3.68448 3.70177 3.70769 3.73228 3.78888 3.80366 3.82397 3.84031 3.85149 3.91782 3.97965 3.99149 3.99910 4.01700 4.02728 4.03788 4.08573 4.10016 4.11419 4.14513 4.15599 4.17002 4.18082 4.18168 4.19257 4.21463 4.21968 4.23483 4.24875 4.26299 4.27430 4.28977 4.31084 4.34692 4.41929 4.54975 4.56326 4.57554 4.59536 4.64680 4.84535 4.85688 5.11604 5.16097 5.16906 5.24683 5.43899 5.44804 5.65301 5.89050 5.90791 6.82984 6.85498 7.61291 7.63648 7.66542 7.71417 7.76059 7.78254 23.57302 23.61375 23.64087 23.77737 23.80742 23.87664 23.89295 23.94774 23.95238 23.95915 23.97068 23.97572 23.99388 24.00183 24.07219 24.07735 24.09159 24.10494 24.18375 24.19873 24.21860 24.35348 35.87875 48.07549 48.09483 49.93419 49.98221 50.02233 289.80815 289.83272 289.85870 289.90906 289.97631 290.004321020 .902391020 .92744 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 45 46 47 Br Br O O O N C C C C C 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 0.011639 0.091414 0.164537 -0.281978 0.005968 -0.299385 -0.201992 0.048646 -0.070110 -0.587152 -0.259020 -0.424899 -0.388365 0.082653 0.500548 0.872014 -0.529332 1.008719 -0.397695 -1.137691 -0.224990 -0.506868 -0.188837 -0.152873 0.099353 -0.135674 -0.173642 -0.224369 0.206078 0.201780 0.148185 0.167445 0.170334 0.166461 0.158746 0.170467 0.204501 0.234994 0.166757 0.158901 0.168391 0.166909 0.158630 0.174780 0.158660 0.160749 0.156615 -0.00000 1.29054096e+00 -4.74868730e-01 -4.64102866e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.2802 -1.2070 -1.1796 3.6889 -173.7668 -177.4880 -202.0836 -7.3230 2.5234 -2.3485 10.6793 6.9581 -17.6375 -7.3230 2.5234 -2.3485 77.2241 -39.2197 -114.5314 -25.1076 -116.9092 24.6028 -21.0031 -76.8871 -24.6351 26.2682 -8707.0253 -4413.8371 -2500.2807 38.1021 -44.2182 67.9981 -78.8136 -87.0985 -113.5920 -2191.4825 -1727.1015 -1186.7616 55.2777 96.1267 2.8267 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 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Gaussian 16 GINC-DEPAZ05 VALENTIN Optimization Deltamethrin CONF52 octanol EM64L-G16RevC.01 135 C1[X(C22H19Br2NO3)] 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 0 0 0 486.0482999999997 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Optimization Deltamethrin CONF52 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 45 46 47 79 79 16 16 16 14 12 12 12 12 12 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 78.9183361 78.9183361 15.9949146 15.9949146 15.9949146 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 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 3 3 0 0 0 2 0 0 0 0 0 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 24.5000000 24.5000000 5.6000000 5.6000000 5.6000000 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/valentin/Almacen/Insecticides/G3/Deltamethrin/gaussian/octanol/CONF52/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 R47 R48 R49 1 2 3 3 4 5 5 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 15 15 15 16 16 18 18 19 19 20 21 21 22 23 23 24 24 25 25 26 26 27 27 28 14 14 13 15 13 20 23 17 8 9 10 11 9 12 29 13 30 31 32 33 34 35 36 14 37 16 17 38 18 19 20 39 21 40 22 22 41 42 24 25 26 43 27 44 28 45 28 46 47 1.9127 1.9116 1.3557 1.4479 1.215 1.3811 1.388 1.1518 1.5024 1.5374 1.5161 1.5176 1.5423 1.4816 1.0858 1.4741 1.0828 1.0887 1.0941 1.0946 1.0944 1.0928 1.0949 1.3307 1.0844 1.5178 1.4685 1.0926 1.3957 1.3938 1.3919 1.0824 1.3943 1.0836 1.3947 1.3913 1.0839 1.0836 1.3929 1.3937 1.3918 1.0833 1.3941 1.0827 1.3954 1.0844 1.395 1.0845 1.0841 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 13 20 8 8 9 9 10 7 7 9 9 12 7 7 8 8 13 7 7 7 31 31 32 7 7 7 34 34 35 8 8 14 3 3 4 1 1 2 3 3 3 16 16 17 15 15 18 16 16 20 16 16 21 5 5 18 19 19 22 20 20 21 5 5 24 23 23 26 23 23 27 24 24 28 25 25 28 26 26 27 3 5 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 15 23 10 11 10 11 11 12 29 12 29 29 13 30 13 30 30 31 32 33 32 33 33 34 35 36 35 36 36 14 37 37 4 9 9 2 12 12 16 17 38 17 38 38 18 19 19 20 39 39 21 40 40 18 22 22 22 41 41 21 42 42 24 25 25 26 43 43 27 44 44 28 45 45 28 46 46 27 47 47 116.5747 121.2528 120.6372 117.2053 120.1573 115.0466 113.2753 122.3988 115.5901 123.2902 111.1972 113.6307 123.9902 115.009 125.0361 115.3744 110.3325 113.5732 109.7732 109.5217 107.8536 108.1474 107.7966 110.5403 111.8693 109.9621 108.2238 108.0259 108.102 124.9836 118.133 116.8659 122.3506 113.8766 123.7714 114.9134 122.8723 122.1922 112.0911 104.8455 109.7301 111.6284 110.3036 108.0398 119.4112 119.77 120.8155 119.0157 120.4028 120.5804 119.4096 120.1186 120.4694 122.5649 116.5492 120.7942 120.4078 119.9317 119.6604 119.5519 119.0532 121.3947 116.0446 122.8404 121.0198 119.3921 119.1708 121.435 118.9667 120.5513 120.4799 120.3911 119.4265 120.1752 120.697 119.1581 120.1444 119.52 120.2812 120.1988 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A81 A82 6 6 17 17 15 15 2 2 -1 -2 180.8215 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.6919 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 15 15 13 13 13 23 23 20 20 10 10 11 11 10 10 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 12 12 29 29 7 7 9 9 29 29 7 7 8 8 30 30 8 8 37 37 3 3 17 17 38 38 15 15 19 19 15 15 18 18 16 16 39 39 16 16 40 40 5 5 18 18 19 19 41 41 5 5 25 25 5 5 24 24 23 23 43 43 23 23 44 44 24 24 45 45 25 25 46 46 3 3 3 3 3 5 5 5 5 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 9 9 9 9 9 9 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 13 13 15 15 15 20 20 23 23 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 4 9 16 17 38 18 22 24 25 12 29 12 29 13 30 13 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 13 30 13 30 14 37 14 37 14 37 3 4 3 4 3 4 1 2 1 2 18 19 18 19 18 19 20 39 20 39 21 40 21 40 5 22 5 22 22 41 22 41 21 42 21 42 20 42 20 42 26 43 26 43 27 44 27 44 28 45 28 45 28 46 28 46 27 47 27 47 26 47 26 47 1.8549 -177.7338 78.4386 -160.2891 -44.4773 41.8323 -141.6269 -150.7244 32.7941 -3.0691 -149.1967 142.0998 -4.0278 2.8783 143.8625 -138.0128 2.9713 -35.0021 -155.8204 86.0118 37.0395 -83.7788 158.0534 178.5694 57.7511 -60.4167 152.6554 31.975 -88.1569 83.8909 -36.7895 -156.9213 -59.6865 179.6332 59.5013 -0.258 -143.601 140.0046 -3.3383 168.4383 -13.1335 94.5773 -86.9946 -44.8382 133.59 -55.6769 124.7411 16.9171 -162.6649 161.7985 -17.7835 -4.139 177.6575 177.4148 -0.7887 52.7154 -126.6291 -64.5676 116.0878 175.3066 -4.038 179.8295 0.211 -0.833 179.5485 179.7046 0.2754 0.3695 -179.0597 177.1062 0.7087 -3.276 -179.6736 0.23 -179.7899 179.6572 -0.3627 -176.7296 3.1223 -0.1234 179.7286 -0.3522 179.7994 179.6676 -0.1807 -177.1263 3.3966 -0.5757 179.9472 177.5623 -2.9551 1.2513 -179.2661 -0.4739 -179.4968 178.9911 -0.0319 -0.8921 179.357 179.6249 -0.126 0.8228 -179.217 179.8384 -0.2014 -0.1313 179.9085 179.6172 -0.3431 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.00030 0.00165 0.00235 0.00256 0.00366 0.00838 0.01137 0.01591 0.01713 0.01723 0.01748 0.01777 0.01841 0.01856 0.01937 0.01996 0.02078 0.02200 0.02222 0.02294 0.02371 0.02428 0.02535 0.02595 0.02671 0.02804 0.02853 0.02907 0.02986 0.03126 0.03266 0.03919 0.04115 0.04432 0.04509 0.04564 0.04677 0.04703 0.05317 0.05919 0.06086 0.06147 0.06431 0.07686 0.08169 0.08383 0.09205 0.10221 0.10682 0.10844 0.10888 0.11116 0.11159 0.11451 0.11715 0.11881 0.12111 0.12112 0.12296 0.12381 0.12423 0.12474 0.13795 0.14054 0.14793 0.15034 0.15655 0.16181 0.17096 0.17291 0.17769 0.18015 0.18100 0.18545 0.19056 0.19270 0.19451 0.19649 0.20077 0.21305 0.21695 0.22108 0.22491 0.22855 0.24199 0.24263 0.26064 0.26505 0.27773 0.28981 0.29959 0.30241 0.30783 0.31711 0.32242 0.32711 0.32922 0.33020 0.33244 0.33352 0.33509 0.33660 0.34104 0.34732 0.34996 0.35435 0.35461 0.35551 0.35587 0.35657 0.35749 0.35812 0.35954 0.35987 0.36059 0.36147 0.36474 0.36595 0.39424 0.40673 0.41128 0.43255 0.44552 0.46143 0.46308 0.46501 0.46630 0.48861 0.50523 0.51307 0.55655 0.61262 0.81137 1.25372 1.91109 Angle between quadratic step and forces= 84.36 degrees. 1 2 3 0.00116327 0.00000162 0.00000000 0.00000112 0.00000000 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 R47 R48 R49 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 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 3.61440 3.61245 2.56186 2.73617 2.29594 2.60988 2.62300 2.17663 2.83910 2.90533 2.86493 2.86793 2.91443 2.79979 2.05184 2.78565 2.04627 2.05743 2.06764 2.06848 2.06818 2.06500 2.06913 2.51463 2.04923 2.86829 2.77508 2.06464 2.63743 2.63397 2.63027 2.04537 2.63480 2.04767 2.63554 2.62926 2.04827 2.04765 2.63216 2.63378 2.63007 2.04722 2.63449 2.04600 2.63698 2.04920 2.63609 2.04948 2.04870 2.03461 2.11626 2.10552 2.04562 2.09714 2.00794 1.97703 2.13626 2.01743 2.15182 1.94076 1.98323 2.16404 2.00729 2.18229 2.01366 1.92567 1.98223 1.91590 1.91151 1.88240 1.88753 1.88141 1.92929 1.95249 1.91920 1.88886 1.88541 1.88674 2.18137 2.06181 2.03970 2.13542 1.98752 2.16022 2.00562 2.14453 2.13266 1.95636 1.82990 1.91515 1.94828 1.92516 1.88565 2.08412 2.09038 2.10863 2.07722 2.10143 2.10452 2.08409 2.09646 2.10259 2.13916 2.03417 2.10826 2.10151 2.09320 2.08847 2.08657 2.07787 2.11874 2.02536 2.14397 2.11219 2.08379 2.07992 2.11944 2.07636 2.10402 2.10277 2.10122 2.08439 2.09745 2.10656 2.07970 2.09691 2.08602 2.09930 2.09787 3.15593 3.11876 0.03237 -3.10204 1.36901 -2.79757 -0.77628 0.73011 -2.47186 -2.63064 0.57237 -0.05357 -2.60397 2.48011 -0.07030 0.05024 2.51087 -2.40878 0.05186 -0.61090 -2.71958 1.50119 0.64646 -1.46222 2.75855 3.11662 1.00795 -1.05447 2.66434 0.55807 -1.53863 1.46417 -0.64210 -2.73879 -1.04173 3.13519 1.03849 -0.00450 -2.50631 2.44354 -0.05827 2.93980 -0.22922 1.65068 -1.51834 -0.78257 2.33158 -0.97175 2.17714 0.29526 -2.83904 2.82392 -0.31038 -0.07224 3.10071 3.09647 -0.01376 0.92006 -2.21010 -1.12692 2.02612 3.05968 -0.07048 3.13862 0.00368 -0.01454 3.13371 3.13644 0.00481 0.00645 -3.12518 3.09109 0.01237 -0.05718 -3.13590 0.00401 -3.13793 3.13561 -0.00633 -3.08451 0.05449 -0.00215 3.13686 -0.00615 3.13809 3.13579 -0.00315 -3.09144 0.05928 -0.01005 3.14067 3.09905 -0.05158 0.02184 -3.12878 -0.00827 -3.13281 3.12398 -0.00056 -0.01557 3.13037 3.13505 -0.00220 0.01436 -3.12793 3.13877 -0.00352 -0.00229 3.14000 3.13491 -0.00599 0.00002 -0.00000 0.00001 0.00001 -0.00001 0.00001 0.00002 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Displacement|RMS Displacement| 0.000019 0.000004 0.012516 0.001163 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.104353e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 814 A 782 A 782 1276 814 126 126 3888.9279410129 47 47 47 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 -0.0656767316 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 3.223815 0.000000 4.320536 4.470854 0.000000 5.172048 6.391211 2.253154 0.000000 4.197807 4.554302 5.230015 6.058007 0.000000 6.540330 4.924550 3.315238 5.161538 5.912507 0.000000 4.720751 5.450039 3.112479 3.628529 7.554551 5.782397 0.000000 3.243686 4.271507 2.931523 3.776226 6.411548 5.687169 1.502390 0.000000 3.971858 5.294367 2.372471 2.374919 6.452277 5.574910 1.537432 1.542251 0.000000 5.676027 5.593172 3.101303 4.080334 7.998393 4.981860 1.516056 2.622411 2.646513 0.000000 5.637223 6.700894 4.559056 4.589208 8.842340 7.250874 1.517643 2.577837 2.577313 2.533775 0.000000 2.862136 2.852277 2.795300 4.389669 5.661229 4.842281 2.614882 1.481587 2.661202 3.070047 3.871949 0.000000 4.378790 5.355376 1.355677 1.214960 5.782139 4.604638 2.659072 2.676161 1.474102 3.125065 3.860914 3.201895 0.000000 1.912657 1.911627 3.398471 4.971686 4.696103 5.140075 3.848021 2.495303 3.553791 4.382042 5.029497 1.330685 3.898132 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6.136229 8.381480 7.312914 3.865454 3.401143 3.405055 2.155972 2.154677 1.084125 8.696874 9.977992 8.799355 10.536857 9.693681 11.731715 11.029360 11.002449 6.976607 8.987298 5.519799 9.412369 9.314802 7.523519 4.307842 4.300183 2.487161 2.484917 0.000000 C22H19Br2NO3 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 0 0 0 486.0482999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nBr0Br0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0666,-1.692,-1.9332;-1.0373,-2.1135,1.0662;2.0246,1.1231,.6951;3.1733,2.2977,-.8468;-2.7862,1.3309,-1.346;.4957,1.8567,3.5438;4.2286,-1.0157,.1896;2.9167,-1.4438,-.4045;3.4878,-.0545,-.7543;4.3399,-.6967,1.6675;5.4871,-1.6387,-.386;1.6993,-1.6392,.417;2.9051,1.2313,-.3299;.4704,-1.8015,-.0669;1.3784,2.3452,1.1257;.2456,2.7488,.1996;.8927,2.0565,2.4812;-.7545,1.8236,-.1036;.2225,4.0303,-.3479;-1.7913,2.2036,-.9509;-.8183,4.3911,-1.2026;-1.8288,3.4833,-1.5041;-3.3647,.4443,-.4483;-3.8399,-.7488,-.9874;-3.5381,.7416,.9022;-4.4871,-1.6621,-.1604;-4.1755,-.1886,1.7219;-4.6506,-1.3913,1.1987;2.9837,-2.1203,-1.2511;3.9161,.0351,-1.7448;3.4485,-.227,2.08;5.1842,-.0219,1.8379;4.5298,-1.618,2.2273;6.34,-.9637,-.2641;5.3795,-1.8649,-1.4496;5.7159,-2.572,.1389;1.8107,-1.6786,1.4949;2.1162,3.1481,1.1945;-.7261,.8278,.3196;1.0129,4.7347,-.1168;-.8428,5.3843,-1.6359;-2.6468,3.7478,-2.1636;-3.6895,-.949,-2.0415;-3.1761,1.6766,1.3108;-4.85,-2.5949,-.5778;-4.3027,.035,2.7755;-5.1438,-2.1096,1.8438; 0.1736168 0.1216746 0.0970130 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= 782 RedAO= T EigKep= 1.38D-06 NBF= 782 NBsUse= 780 1.00D-06 EigRej= 8.14D-07 NBFU= 780 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= 800 800 800 800 800 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -6278.81196475281 -6278.81196475 1 6.267821431888e+03 -2.271488050993e+04 6.279386157324e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245379432 LenY= 4244716022 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= 47. Will process 48 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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. 14525 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 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= 760000000 NMat= 141 IRICut= 352 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 8.24D-14 1.00D-09 XBig12= 3.18D+02 5.89D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 8.24D-14 1.00D-09 XBig12= 7.10D+01 9.87D-01. 141 vectors produced by pass 2 Test12= 8.24D-14 1.00D-09 XBig12= 1.64D+00 8.59D-02. 141 vectors produced by pass 3 Test12= 8.24D-14 1.00D-09 XBig12= 1.10D-02 7.83D-03. 141 vectors produced by pass 4 Test12= 8.24D-14 1.00D-09 XBig12= 3.31D-05 4.12D-04. 132 vectors produced by pass 5 Test12= 8.24D-14 1.00D-09 XBig12= 5.90D-08 1.32D-05. 58 vectors produced by pass 6 Test12= 8.24D-14 1.00D-09 XBig12= 9.66D-11 9.16D-07. 3 vectors produced by pass 7 Test12= 8.24D-14 1.00D-09 XBig12= 1.73D-13 3.65D-08. 2 vectors produced by pass 8 Test12= 8.24D-14 1.00D-09 XBig12= 3.86D-16 1.85D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 900 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 415.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 437.060 45.674 413.486 2.198 -27.902 394.726 467.946 58.947 471.016 2.159 -35.580 490.175 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT224410.900S 2023-05-12T13:37:16.000 -482.84366 -482.84011 -62.49637 -62.49280 -56.31682 -56.31337 -56.31285 -56.31265 -56.30921 -56.30906 -19.19098 -19.17179 -19.12883 -14.33603 -10.32312 -10.29175 -10.27362 -10.24878 -10.24126 -10.23505 -10.20882 -10.20656 -10.20274 -10.20109 -10.20067 -10.18853 -10.18606 -10.18434 -10.18371 -10.17835 -10.17723 -10.17634 -10.17443 -10.17179 -10.16237 -10.16208 -8.70603 -8.70250 -6.53771 -6.53448 -6.52449 -6.52397 -6.52073 -6.52033 -2.64858 -2.64528 -2.64486 -2.64448 -2.64140 -2.64111 -2.63397 -2.63397 -2.63020 -2.63019 -1.13200 -1.08898 -1.04255 -0.93641 -0.89985 -0.88084 -0.86335 -0.85916 -0.81655 -0.78564 -0.77279 -0.76192 -0.75603 -0.75294 -0.73736 -0.72881 -0.69623 -0.67112 -0.64971 -0.63161 -0.61441 -0.60041 -0.59407 -0.57732 -0.55895 -0.55226 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1.37079 1.39095 1.39868 1.40331 1.41364 1.42297 1.42956 1.44833 1.46236 1.47301 1.48080 1.48616 1.48718 1.49412 1.50713 1.51613 1.51739 1.52554 1.52792 1.53539 1.55031 1.55262 1.56119 1.56743 1.57402 1.57553 1.57750 1.58299 1.58380 1.59139 1.60140 1.60341 1.61452 1.62995 1.63126 1.63946 1.65088 1.65889 1.66279 1.66652 1.67082 1.67560 1.68283 1.69275 1.69342 1.70151 1.70652 1.71669 1.72524 1.72939 1.73991 1.74450 1.74682 1.75356 1.76158 1.76699 1.76945 1.78029 1.78929 1.79447 1.80710 1.81557 1.82486 1.83274 1.83609 1.84519 1.85187 1.86374 1.87303 1.87588 1.89585 1.90772 1.91086 1.91804 1.92507 1.92993 1.93504 1.94065 1.94818 1.95232 1.95546 1.95796 1.97466 1.97790 1.98020 1.98728 1.99817 2.00224 2.01202 2.01306 2.01916 2.02594 2.03110 2.04677 2.05739 2.05866 2.06881 2.08237 2.08531 2.08913 2.09185 2.09408 2.10066 2.10281 2.11081 2.12182 2.13682 2.14570 2.15317 2.16970 2.18256 2.19078 2.19775 2.21309 2.21890 2.22653 2.23449 2.25498 2.26288 2.26879 2.28491 2.29784 2.32388 2.32598 2.34285 2.34782 2.35885 2.40337 2.41257 2.41670 2.43362 2.43479 2.44451 2.45488 2.45594 2.47100 2.47659 2.49137 2.50730 2.51444 2.52013 2.52712 2.53924 2.55554 2.56518 2.58783 2.61581 2.62873 2.63339 2.63792 2.65426 2.66157 2.66681 2.67786 2.70390 2.70997 2.72129 2.72306 2.72832 2.73561 2.73943 2.74672 2.75900 2.75988 2.76606 2.77064 2.77503 2.77817 2.78461 2.78877 2.79349 2.79914 2.80493 2.80717 2.81986 2.82868 2.83517 2.83838 2.84885 2.85421 2.85862 2.86740 2.87462 2.89087 2.89569 2.90249 2.91310 2.92511 2.92859 2.93817 2.94198 2.95353 2.95718 2.96663 2.97371 2.98244 2.99739 3.00371 3.01513 3.04893 3.06862 3.07542 3.08835 3.09287 3.10471 3.10686 3.11670 3.12765 3.13579 3.16287 3.16416 3.17425 3.19243 3.20897 3.22267 3.22968 3.23974 3.26135 3.28200 3.29495 3.32832 3.35241 3.36328 3.37930 3.38676 3.39762 3.42278 3.45351 3.46149 3.51993 3.54404 3.55391 3.58019 3.60321 3.62445 3.64153 3.65294 3.68448 3.70177 3.70769 3.73228 3.78888 3.80366 3.82397 3.84031 3.85149 3.91782 3.97965 3.99149 3.99910 4.01700 4.02728 4.03788 4.08573 4.10016 4.11419 4.14513 4.15599 4.17002 4.18082 4.18168 4.19257 4.21463 4.21968 4.23483 4.24875 4.26299 4.27430 4.28977 4.31084 4.34692 4.41929 4.54975 4.56326 4.57554 4.59536 4.64680 4.84535 4.85688 5.11604 5.16097 5.16906 5.24683 5.43899 5.44804 5.65301 5.89050 5.90791 6.82984 6.85498 7.61291 7.63648 7.66542 7.71417 7.76059 7.78254 23.57302 23.61375 23.64087 23.77737 23.80742 23.87664 23.89295 23.94774 23.95238 23.95915 23.97068 23.97572 23.99388 24.00183 24.07219 24.07735 24.09159 24.10494 24.18375 24.19873 24.21860 24.35348 35.87875 48.07549 48.09483 49.93419 49.98221 50.02233 289.80815 289.83273 289.85870 289.90906 289.97631 290.004321020 .902391020 .92744 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 45 46 47 Br Br O O O N C C C C C 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 0.011639 0.091414 0.164537 -0.281978 0.005968 -0.299384 -0.201992 0.048646 -0.070110 -0.587152 -0.259020 -0.424899 -0.388365 0.082653 0.500549 0.872014 -0.529332 1.008719 -0.397695 -1.137691 -0.224991 -0.506868 -0.188837 -0.152873 0.099353 -0.135674 -0.173642 -0.224369 0.206078 0.201780 0.148185 0.167445 0.170334 0.166461 0.158746 0.170467 0.204501 0.234994 0.166757 0.158901 0.168391 0.166909 0.158630 0.174780 0.158660 0.160749 0.156615 -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 23 24 25 26 27 28 Br Br O O O N C C C C C C C C C C C C C C C C C C C C C C 0.011639 0.091414 0.164537 -0.281978 0.005968 -0.299384 -0.201992 0.254723 0.131670 -0.101188 0.236653 -0.220398 -0.388365 0.082653 0.735542 0.872014 -0.529332 1.175476 -0.238794 -1.137691 -0.056600 -0.339959 -0.188837 0.005757 0.274133 0.022987 -0.012893 -0.067754 -0.00000 1.29054071e+00 -4.74868458e-01 -4.64102613e-01 4.37060426e+02 4.56740111e+01 4.13485906e+02 2.19828728e+00 -2.79018400e+01 3.94725645e+02 -8.2696 -3.5343 0.0055 0.0057 0.0084 4.3803 12.6709 20.6521 32.4257 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -4.8576 20.1113 32.2726 37.8968 44.8862 47.1264 60.1174 65.1493 69.9727 78.2430 89.4668 99.1168 122.3843 143.4950 160.1112 183.0830 193.4955 209.0409 212.7656 232.4870 241.2703 258.4119 267.1631 279.5726 315.5191 317.7021 325.3969 378.8543 396.6552 408.9235 420.9099 424.2505 428.6498 445.2840 462.8249 475.0577 499.7638 541.5282 553.9582 571.7965 584.3186 595.4733 627.8108 642.7908 664.1193 666.9353 702.4009 708.3771 721.1162 748.7111 755.6199 774.5132 794.2534 810.9400 840.7602 843.8085 853.0611 869.0300 886.0851 907.8286 918.6416 925.2380 952.7386 970.5882 975.4651 982.1027 986.7160 998.0611 1000.2475 1002.6839 1014.4613 1016.4580 1017.9869 1027.5747 1043.7996 1057.7328 1079.8045 1102.9713 1111.0718 1140.8371 1161.6074 1163.3083 1177.0051 1188.3492 1190.3188 1218.0945 1220.9106 1251.9135 1278.5579 1283.1870 1314.1473 1325.5983 1329.7397 1340.5103 1348.8694 1350.1815 1354.9076 1374.5094 1412.6068 1420.3173 1434.2609 1470.9480 1475.4176 1481.7226 1483.2994 1499.5770 1504.7570 1511.8446 1518.0657 1623.1301 1625.9110 1638.4134 1640.0452 1651.2915 1713.5563 2358.5685 3018.8798 3029.4138 3078.8382 3080.7335 3082.3199 3096.6236 3135.1848 3135.2780 3166.0364 3170.0089 3174.6979 3176.7040 3178.3958 3186.3774 3191.1174 3195.9400 3199.5715 3199.7379 3208.2236 16.3381 8.7806 6.6017 14.0857 5.6873 9.7715 5.9013 10.2041 4.0689 7.3482 7.2861 6.0227 3.9082 5.0542 5.1235 3.4433 3.7325 2.3277 2.4331 4.1172 3.3995 2.8757 2.6547 2.7432 5.5167 4.9488 7.0733 5.1294 3.0555 5.3290 3.1329 4.7923 5.4540 3.8214 3.4078 3.7342 3.1785 4.4808 7.5071 4.4801 7.7648 5.7205 6.3380 6.0883 5.3072 4.5075 2.1585 2.2192 4.6403 3.6160 3.6808 1.9669 5.6349 1.6781 1.3867 3.6204 4.8510 2.3317 2.2696 1.5291 1.4308 1.5090 2.7672 4.4446 1.9479 1.4064 1.3554 1.3336 2.8715 1.3257 5.8135 3.4756 1.9336 3.1698 2.0853 2.2644 1.3205 1.5032 1.6257 1.7427 2.7375 1.8433 1.1055 1.1438 1.1932 2.9447 2.4313 2.7227 2.2908 2.5209 1.2010 2.5488 1.9214 1.5088 1.5273 2.0065 2.4104 1.5068 1.3554 1.4988 1.6142 2.6645 1.0429 1.0516 2.3700 1.1297 1.0841 2.2598 2.3714 5.7460 6.1046 6.0755 6.2064 8.1398 11.4671 12.6765 1.0358 1.0403 1.1025 1.0844 1.1017 1.1025 1.0916 1.0923 1.0864 1.0889 1.0899 1.0889 1.0880 1.0936 1.0924 1.0955 1.0974 1.0952 1.0906 0.0002 0.0021 0.0041 0.0119 0.0068 0.0128 0.0126 0.0255 0.0117 0.0265 0.0344 0.0349 0.0345 0.0613 0.0774 0.0680 0.0823 0.0599 0.0649 0.1311 0.1166 0.1131 0.1116 0.1263 0.3236 0.2943 0.4413 0.4338 0.2832 0.5250 0.3270 0.5082 0.5904 0.4464 0.4301 0.4965 0.4677 0.7742 1.3573 0.8630 1.5620 1.1951 1.4718 1.4821 1.3791 1.1813 0.6274 0.6561 1.4217 1.1943 1.2382 0.6952 2.0944 0.6502 0.5775 1.5188 2.0799 1.0375 1.0499 0.7425 0.7114 0.7611 1.4799 2.4669 1.0920 0.7992 0.7775 0.7827 1.6927 0.7853 3.5250 2.1157 1.1806 1.9720 1.3386 1.4927 0.9071 1.0774 1.1824 1.3364 2.1763 1.4697 0.9023 0.9517 0.9961 2.5742 2.1353 2.5142 2.2064 2.4456 1.2221 2.6388 2.0017 1.5974 1.6373 2.1551 2.6071 1.6773 1.5935 1.7814 1.9565 3.3968 1.3376 1.3604 3.0723 1.4968 1.4462 3.0433 3.2199 8.9191 9.5083 9.6090 9.8356 13.0771 19.8382 41.5478 5.5617 5.6250 6.1574 6.0638 6.1670 6.2289 6.3220 6.3262 6.4161 6.4472 6.4722 6.4744 6.4758 6.5422 6.5540 6.5925 6.6189 6.6067 6.6140 0.6620 0.0861 0.7155 0.1810 2.0032 1.8824 1.1443 2.5838 1.1792 4.1677 3.3960 3.4663 0.5806 2.1260 1.7228 2.0218 2.6172 0.3542 2.0753 1.7351 3.8115 5.6470 1.5665 7.2973 0.9311 5.8703 7.5928 4.3444 3.8126 9.8219 2.6984 15.1510 20.0723 2.2555 7.5032 13.4470 26.3082 10.3684 7.9160 15.4020 0.9318 2.9572 2.2816 5.3235 4.8668 8.3875 68.9623 23.4770 41.9215 14.1297 84.2712 126.5307 13.1760 47.8130 10.2708 58.9439 23.8132 47.6649 15.4848 42.2962 5.8523 7.4195 65.9538 45.3769 7.5135 2.3530 0.2427 1.9958 19.9461 0.9129 0.1030 21.8404 22.5435 122.4145 20.5596 174.3935 88.7123 16.2125 3.7413 48.7559 26.3955 25.6661 4.9950 23.7452 50.3982 195.1556 156.8604 510.3598 282.4382 122.4666 3.5705 18.2877 16.3264 22.5434 2.9954 1.3153 55.3659 33.9535 13.7143 22.8884 14.4861 51.0540 1.3212 10.5240 19.6947 13.1103 3.6262 251.0732 19.7482 179.3464 34.8922 20.7735 1.7387 27.5017 779.1297 20.1273 41.1616 55.5523 6.0945 8.8991 65.2766 40.4323 11.8164 8.2579 0.5378 13.2714 12.7470 1.9694 4.4704 27.8181 7.3491 7.1344 5.7274 0.6670 5.1307 0.03 0.37 0.05 0.00 -0.01 -0.01 -0.03 -0.10 -0.05 -0.03 -0.14 -0.08 -0.07 -0.07 0.01 -0.02 -0.03 -0.06 0.03 -0.08 0.05 0.05 -0.13 0.05 0.01 -0.13 0.01 -0.01 -0.03 0.04 0.06 -0.05 0.09 0.04 -0.15 0.04 -0.02 -0.13 -0.04 0.02 0.03 0.03 -0.02 -0.09 -0.07 -0.01 -0.10 -0.08 -0.02 -0.05 -0.07 -0.05 -0.08 -0.03 0.02 -0.12 -0.15 -0.04 -0.09 -0.04 0.03 -0.13 -0.16 -0.00 -0.11 -0.11 -0.05 -0.06 0.03 -0.05 -0.08 0.05 -0.03 -0.05 0.03 -0.02 -0.07 0.08 -0.00 -0.04 0.05 0.00 -0.05 0.08 0.07 -0.16 0.07 0.02 -0.16 0.01 -0.05 -0.08 0.02 -0.06 0.03 0.04 0.04 0.00 0.07 0.03 -0.03 0.09 0.08 -0.08 0.09 0.08 -0.03 0.12 0.07 -0.34 0.04 -0.01 -0.09 -0.09 -0.07 -0.06 0.02 0.05 -0.14 -0.19 0.06 -0.15 -0.21 0.00 -0.12 -0.11 -0.06 -0.09 0.05 -0.03 -0.04 0.01 -0.02 -0.08 0.10 0.01 -0.03 0.05 0.02 -0.05 0.10 -0.10 0.05 0.09 0.02 0.05 0.14 0.02 -0.01 0.01 -0.05 -0.01 -0.04 0.10 -0.02 -0.09 0.03 -0.05 0.03 -0.00 -0.01 -0.11 -0.03 -0.01 -0.04 -0.05 -0.01 -0.07 0.07 -0.01 -0.11 -0.03 -0.01 -0.17 0.01 -0.01 0.02 -0.03 -0.01 -0.03 -0.02 0.02 0.08 0.02 -0.02 0.03 0.02 -0.00 0.04 0.03 -0.03 0.03 0.05 -0.02 -0.02 -0.00 0.02 0.09 0.06 -0.01 -0.03 0.01 0.03 0.08 0.04 0.01 0.02 0.07 -0.05 -0.13 0.12 -0.05 -0.17 -0.00 -0.07 -0.14 0.09 -0.07 -0.22 -0.04 -0.09 -0.18 0.01 -0.09 -0.22 -0.08 -0.01 -0.04 -0.10 -0.00 -0.09 0.09 -0.02 -0.06 0.07 -0.00 -0.16 0.11 -0.01 -0.12 -0.03 -0.00 -0.22 -0.09 -0.00 -0.17 -0.00 -0.01 -0.19 0.06 -0.02 0.01 0.02 -0.02 0.04 0.06 -0.03 -0.05 -0.02 0.03 0.13 -0.01 0.04 0.12 0.05 0.01 0.01 0.18 -0.04 -0.17 -0.04 -0.07 -0.11 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Gaussian 16 12-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C22H19Br2NO3)] 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 0 0 0 486.0482999999997 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oldchk=/home/valentin/Almacen/Insecticides/G3/Deltamethrin/gaussian/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 Deltamethrin CONF52 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 45 46 47 79 79 16 16 16 14 12 12 12 12 12 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 78.9183361 78.9183361 15.9949146 15.9949146 15.9949146 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 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 3 3 0 0 0 2 0 0 0 0 0 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 24.5000000 24.5000000 5.6000000 5.6000000 5.6000000 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 814 A 782 A 782 1276 814 126 126 3888.9279410129 47 47 47 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 -0.0656767316 PCM SMD-Coulomb. 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8.443922 6.136229 8.381480 7.312914 3.865454 3.401143 3.405055 2.155972 2.154677 1.084125 8.696874 9.977992 8.799355 10.536857 9.693681 11.731715 11.029360 11.002449 6.976607 8.987298 5.519799 9.412369 9.314802 7.523519 4.307842 4.300183 2.487161 2.484917 0.000000 C22H19Br2NO3 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 0 0 0 486.0482999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nBr0Br0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0666,-1.692,-1.9332;-1.0373,-2.1135,1.0662;2.0246,1.1231,.6951;3.1733,2.2977,-.8468;-2.7862,1.3309,-1.346;.4957,1.8567,3.5438;4.2286,-1.0157,.1896;2.9167,-1.4438,-.4045;3.4878,-.0545,-.7543;4.3399,-.6967,1.6675;5.4871,-1.6387,-.386;1.6993,-1.6392,.417;2.9051,1.2313,-.3299;.4704,-1.8015,-.0669;1.3784,2.3452,1.1257;.2456,2.7488,.1996;.8927,2.0565,2.4812;-.7545,1.8236,-.1036;.2225,4.0303,-.3479;-1.7913,2.2036,-.9509;-.8183,4.3911,-1.2026;-1.8288,3.4833,-1.5041;-3.3647,.4443,-.4483;-3.8399,-.7488,-.9874;-3.5381,.7416,.9022;-4.4871,-1.6621,-.1604;-4.1755,-.1886,1.7219;-4.6506,-1.3913,1.1987;2.9837,-2.1203,-1.2511;3.9161,.0351,-1.7448;3.4485,-.227,2.08;5.1842,-.0219,1.8379;4.5298,-1.618,2.2273;6.34,-.9637,-.2641;5.3795,-1.8649,-1.4496;5.7159,-2.572,.1389;1.8107,-1.6786,1.4949;2.1162,3.1481,1.1945;-.7261,.8278,.3196;1.0129,4.7347,-.1168;-.8428,5.3843,-1.6359;-2.6468,3.7478,-2.1636;-3.6895,-.949,-2.0415;-3.1761,1.6766,1.3108;-4.85,-2.5949,-.5778;-4.3027,.035,2.7755;-5.1438,-2.1096,1.8438; 0.1736168 0.1216746 0.0970130 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= 782 RedAO= T EigKep= 1.38D-06 NBF= 782 NBsUse= 780 1.00D-06 EigRej= 8.14D-07 NBFU= 780 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= 800 800 800 800 800 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -6278.81196475195 -6278.81196475 1 6.267821432752e+03 -2.271488051161e+04 6.279386158135e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245379432 LenY= 4244716022 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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1.57750 1.58299 1.58380 1.59139 1.60140 1.60341 1.61452 1.62995 1.63126 1.63946 1.65088 1.65889 1.66279 1.66652 1.67082 1.67560 1.68283 1.69275 1.69342 1.70151 1.70652 1.71669 1.72524 1.72939 1.73991 1.74450 1.74682 1.75356 1.76158 1.76699 1.76945 1.78029 1.78929 1.79447 1.80710 1.81557 1.82486 1.83274 1.83609 1.84519 1.85187 1.86374 1.87303 1.87588 1.89586 1.90772 1.91086 1.91804 1.92507 1.92993 1.93504 1.94065 1.94818 1.95232 1.95546 1.95796 1.97466 1.97790 1.98020 1.98728 1.99817 2.00224 2.01202 2.01306 2.01916 2.02594 2.03110 2.04677 2.05739 2.05866 2.06881 2.08237 2.08531 2.08913 2.09185 2.09408 2.10066 2.10281 2.11081 2.12182 2.13682 2.14570 2.15317 2.16970 2.18256 2.19078 2.19775 2.21309 2.21890 2.22653 2.23449 2.25498 2.26288 2.26879 2.28491 2.29784 2.32388 2.32598 2.34285 2.34782 2.35885 2.40337 2.41257 2.41670 2.43362 2.43479 2.44451 2.45488 2.45594 2.47100 2.47659 2.49137 2.50730 2.51444 2.52013 2.52712 2.53924 2.55554 2.56518 2.58783 2.61581 2.62873 2.63339 2.63792 2.65426 2.66157 2.66681 2.67786 2.70390 2.70997 2.72129 2.72306 2.72832 2.73561 2.73943 2.74672 2.75900 2.75988 2.76606 2.77064 2.77503 2.77817 2.78461 2.78877 2.79349 2.79914 2.80493 2.80717 2.81986 2.82868 2.83517 2.83838 2.84885 2.85421 2.85862 2.86740 2.87462 2.89087 2.89569 2.90249 2.91310 2.92511 2.92859 2.93817 2.94198 2.95353 2.95718 2.96663 2.97371 2.98244 2.99739 3.00371 3.01513 3.04893 3.06862 3.07542 3.08835 3.09287 3.10471 3.10686 3.11670 3.12765 3.13579 3.16287 3.16416 3.17425 3.19243 3.20897 3.22267 3.22968 3.23974 3.26135 3.28200 3.29495 3.32832 3.35241 3.36328 3.37930 3.38676 3.39762 3.42278 3.45351 3.46149 3.51993 3.54404 3.55391 3.58019 3.60321 3.62445 3.64153 3.65294 3.68448 3.70177 3.70769 3.73228 3.78888 3.80366 3.82397 3.84031 3.85149 3.91782 3.97965 3.99149 3.99910 4.01700 4.02728 4.03788 4.08573 4.10016 4.11419 4.14513 4.15599 4.17002 4.18082 4.18168 4.19257 4.21463 4.21968 4.23483 4.24875 4.26299 4.27430 4.28977 4.31084 4.34692 4.41929 4.54975 4.56326 4.57554 4.59536 4.64680 4.84535 4.85688 5.11604 5.16097 5.16906 5.24683 5.43899 5.44804 5.65301 5.89050 5.90791 6.82984 6.85498 7.61291 7.63648 7.66542 7.71417 7.76059 7.78254 23.57302 23.61375 23.64087 23.77737 23.80742 23.87664 23.89295 23.94774 23.95238 23.95915 23.97068 23.97572 23.99388 24.00183 24.07219 24.07735 24.09159 24.10494 24.18375 24.19873 24.21860 24.35348 35.87875 48.07549 48.09483 49.93419 49.98221 50.02233 289.80815 289.83272 289.85870 289.90906 289.97631 290.004321020 .902391020 .92744 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 45 46 47 Br Br O O O N C C C C C 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 0.011639 0.091414 0.164537 -0.281978 0.005968 -0.299385 -0.201992 0.048646 -0.070110 -0.587152 -0.259021 -0.424899 -0.388365 0.082652 0.500549 0.872014 -0.529332 1.008719 -0.397695 -1.137691 -0.224990 -0.506868 -0.188837 -0.152873 0.099353 -0.135674 -0.173642 -0.224369 0.206078 0.201780 0.148185 0.167445 0.170334 0.166461 0.158746 0.170467 0.204501 0.234994 0.166757 0.158901 0.168391 0.166909 0.158630 0.174780 0.158660 0.160749 0.156615 -0.00000 3.2802 -1.2070 -1.1796 3.6889 -173.7668 -177.4880 -202.0836 -7.3230 2.5235 -2.3485 10.6793 6.9581 -17.6375 -7.3230 2.5235 -2.3485 77.2241 -39.2197 -114.5314 -25.1076 -116.9092 24.6028 -21.0031 -76.8871 -24.6351 26.2682 -8707.0254 -4413.8372 -2500.2808 38.1021 -44.2182 67.9981 -78.8136 -87.0985 -113.5920 -2191.4825 -1727.1015 -1186.7617 55.2777 96.1267 2.8267 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ05 VALENTIN 2023-05-12T00:00:00.000 0 Wavefunction Deltamethrin CONF52 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-6278.8119648 RMSD=6.157e-09 Dipole=-1.4050887,-0.116092,-0.3444383 Quadrupole=5.7219126,-10.5956065,4.8736939,-6.8965518,5.9282984,0.0213787 PG=C01 [X(C22H19Br2N1O3)] 0 -0.9038916522 -2.1591827759 -1.1859559631 0 1.0110430899 0.2257525286 -2.2048222669 0 -1.7412951018 1.3990027413 1.1173240876 0 -3.1984997902 0.5218942843 2.595139485 0 2.2340556642 -1.9656412552 1.595664085 0 0.6280308522 3.7140575288 1.2500611232 0 -4.1648348894 1.2355423545 -0.82876537 0 -3.1322684037 0.1978198727 -1.166571692 0 -3.6647129456 0.2925685426 0.2777496378 0 -3.8002763527 2.7067920696 -0.79797344 0 -5.5852689873 0.9793657262 -1.2977878221 0 -1.7449641816 0.5526855422 -1.5467775685 0 -2.8769036842 0.7339652023 1.4428681134 0 -0.7360126943 -0.309558582 -1.6430801364 0 -0.8965005017 1.815236187 2.217116859 0 -0.0647799266 0.6691485888 2.7635093392 0 -0.0517723421 2.8798218662 1.6606896892 0 0.7176141817 -0.0873262994 1.8897238829 0 -0.1009904792 0.3757076056 4.1256250346 0 1.4798584973 -1.1341262224 2.4001399813 0 0.6612336396 -0.6826414287 4.6184893642 0 1.4554740554 -1.4376351251 3.7611659971 0 2.9798648458 -1.462597509 0.5386144139 0 3.1704757214 -2.3234778988 -0.5396532062 0 3.5749493532 -0.202581621 0.5656263857 0 3.9580795428 -1.9124096597 -1.6109758712 0 4.349655464 0.201645257 -0.5206396262 0 4.5441583411 -0.6460224379 -1.611300215 0 -3.5064117354 -0.6910659596 -1.6654036451 0 -4.3617938224 -0.483860066 0.5672012217 0 -2.7904073368 2.8977090125 -0.4387026639 0 -4.4952666405 3.2468187108 -0.1479622137 0 -3.8890030171 3.1267654516 -1.8048924747 0 -6.3030721866 1.4767146532 -0.6380999417 0 -5.8213203547 -0.0874061361 -1.3173238477 0 -5.7224933255 1.376736366 -2.3088013923 0 -1.5303355367 1.5873291065 -1.7904577549 0 -1.5102488407 2.2497742223 3.0096926304 0 0.7351072415 0.1418642974 0.8320496033 0 -0.7241615296 0.9608583672 4.7915109875 0 0.6367825284 -0.9204079321 5.6757070293 0 2.0565919133 -2.2614172234 4.1274438267 0 2.694303923 -3.2965048949 -0.5290767188 0 3.4312693786 0.4558597273 1.4129975587 0 4.1001471839 -2.5789802193 -2.454424474 0 4.8055268235 1.1856310023 -0.5075130587 0 5.1469454625 -0.3228376898 -2.4524465252 Gaussian 16 12-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C22H19Br2NO3)] 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 0 0 0 486.0482999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nBr0Br0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9039,-2.1592,-1.186;1.011,.2258,-2.2048;-1.7413,1.399,1.1173;-3.1985,.5219,2.5951;2.2341,-1.9656,1.5957;.628,3.7141,1.2501;-4.1648,1.2355,-.8288;-3.1323,.1978,-1.1666;-3.6647,.2926,.2777;-3.8003,2.7068,-.798;-5.5853,.9794,-1.2978;-1.745,.5527,-1.5468;-2.8769,.734,1.4429;-.736,-.3096,-1.6431;-.8965,1.8152,2.2171;-.0648,.6691,2.7635;-.0518,2.8798,1.6607;.7176,-.0873,1.8897;-.101,.3757,4.1256;1.4799,-1.1341,2.4001;.6612,-.6826,4.6185;1.4555,-1.4376,3.7612;2.9799,-1.4626,.5386;3.1705,-2.3235,-.5397;3.5749,-.2026,.5656;3.9581,-1.9124,-1.611;4.3497,.2016,-.5206;4.5442,-.646,-1.6113;-3.5064,-.6911,-1.6654;-4.3618,-.4839,.5672;-2.7904,2.8977,-.4387;-4.4953,3.2468,-.148;-3.889,3.1268,-1.8049;-6.3031,1.4767,-.6381;-5.8213,-.0874,-1.3173;-5.7225,1.3767,-2.3088;-1.5303,1.5873,-1.7905;-1.5102,2.2498,3.0097;.7351,.1419,.832;-.7242,.9609,4.7915;.6368,-.9204,5.6757;2.0566,-2.2614,4.1274;2.6943,-3.2965,-.5291;3.4313,.4559,1.413;4.1001,-2.579,-2.4544;4.8055,1.1856,-.5075;5.1469,-.3228,-2.4524; oldchk=/home/valentin/Almacen/Insecticides/G3/Deltamethrin/gaussian/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 Deltamethrin CONF52 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 45 46 47 79 79 16 16 16 14 12 12 12 12 12 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 78.9183361 78.9183361 15.9949146 15.9949146 15.9949146 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 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 3 3 0 0 0 2 0 0 0 0 0 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 24.5000000 24.5000000 5.6000000 5.6000000 5.6000000 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 814 A 782 A 782 1276 814 126 126 3888.9279410129 47 47 47 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 -0.0656767316 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.223815 0.000000 4.320536 4.470854 0.000000 5.172048 6.391211 2.253154 0.000000 4.197807 4.554302 5.230015 6.058007 0.000000 6.540330 4.924550 3.315238 5.161538 5.912507 0.000000 4.720751 5.450039 3.112479 3.628529 7.554551 5.782397 0.000000 3.243686 4.271507 2.931523 3.776226 6.411548 5.687169 1.502390 0.000000 3.971858 5.294367 2.372471 2.374919 6.452277 5.574910 1.537432 1.542251 0.000000 5.676027 5.593172 3.101303 4.080334 7.998393 4.981860 1.516056 2.622411 2.646513 0.000000 5.637223 6.700894 4.559056 4.589208 8.842340 7.250874 1.517643 2.577837 2.577313 2.533775 0.000000 2.862136 2.852277 2.795300 4.389669 5.661229 4.842281 2.614882 1.481587 2.661202 3.070047 3.871949 0.000000 4.378790 5.355376 1.355677 1.214960 5.782139 4.604638 2.659072 2.676161 1.474102 3.125065 3.860914 3.201895 0.000000 1.912657 1.911627 3.398471 4.971686 4.696103 5.140075 3.848021 2.495303 3.553791 4.382042 5.029497 1.330685 3.898132 0.000000 5.232300 5.071363 1.447920 2.667365 4.947890 2.620098 4.505048 4.366239 3.707110 4.279901 5.919272 4.059658 2.385499 4.409266 0.000000 4.929690 5.102775 2.460349 3.141693 3.686547 3.470156 5.480483 5.007711 4.390937 5.548881 6.860479 4.627651 3.107464 4.563601 1.517834 0.000000 5.849877 4.807894 2.311398 4.041647 5.357961 1.151823 5.081174 4.967494 4.654003 4.486228 6.556211 4.309328 3.554366 4.642761 1.468509 2.470517 0.000000 4.047428 4.116968 2.975233 4.025507 2.431899 3.855867 5.742689 4.923804 4.684824 5.953331 7.143136 4.275915 3.714130 3.826633 2.516405 1.395670 3.073822 0.000000 5.939967 6.429127 3.575976 3.458080 4.163539 4.465974 6.465302 6.101445 5.245300 6.584868 7.736609 5.908479 3.877013 5.843869 2.519421 1.393836 3.514103 2.425648 0.000000 4.426408 4.824390 4.293971 4.966635 1.381091 5.055015 6.921252 5.980571 5.745138 7.270516 8.249700 5.368703 4.836064 4.683762 3.792007 2.402029 4.359410 1.391880 2.784956 0.000000 6.190426 6.892396 4.729011 4.521326 3.641062 5.538806 7.526151 6.973722 6.205390 7.793035 8.762614 6.732484 4.960823 6.426410 3.799015 2.407360 4.684880 2.793517 1.394275 2.407293 0.000000 5.528223 6.209460 5.025510 5.182552 2.361012 5.790531 7.733125 6.928542 6.429939 8.098453 9.000387 6.509873 5.372136 5.939785 4.300819 2.782989 5.032318 2.422822 2.417359 1.394670 1.391343 0.000000 4.306151 3.775345 5.550947 6.807326 1.388034 5.730186 7.758635 6.559178 6.877432 8.070972 9.093793 5.543847 6.320150 4.460609 5.346753 4.331785 5.413546 2.972313 5.073232 2.413129 4.757075 3.565001 0.000000 4.128580 3.732896 6.381844 7.647674 2.358921 6.791092 8.158247 6.817225 7.364214 8.600101 9.388643 5.783439 7.060393 4.531454 6.424098 5.507593 6.503747 4.113244 6.304991 3.593762 5.966161 4.714127 1.392878 0.000000 5.191950 3.799009 5.579597 7.107982 2.442817 4.949024 7.994798 6.938847 7.262283 8.044738 9.422256 5.773574 6.578228 4.845020 5.176183 4.340303 4.884003 3.151330 5.149810 2.936430 5.014568 4.028524 1.393734 2.425581 0.000000 4.886748 3.689094 7.133859 8.650657 3.641103 7.136658 8.746610 7.411046 8.156971 9.065875 9.976771 6.213334 7.940167 4.960309 7.219182 6.479503 7.053240 5.107489 7.390543 4.778740 7.154562 5.945448 2.404158 1.391772 2.794262 0.000000 5.797923 3.739436 6.419990 8.172227 3.694812 5.415063 8.582566 7.509755 8.054551 8.530772 9.995576 6.190362 7.507455 5.233089 6.133607 5.521905 5.594944 4.368647 6.436328 4.307084 6.387258 5.421936 2.401676 2.786947 1.394110 2.410683 0.000000 5.670258 3.687162 7.150835 8.888584 4.166844 6.521790 8.944228 7.735463 8.475555 9.029532 10.263794 6.402666 8.142756 5.290976 7.093331 6.489295 6.652825 5.216488 7.452090 5.071472 7.340894 6.247401 2.781356 2.418530 2.423843 1.395430 1.394960 0.000000 3.026276 4.641005 3.902255 4.440530 6.723992 6.708104 2.201205 1.085788 2.183676 3.519124 2.692050 2.159557 3.476830 2.796633 5.307274 5.771506 5.979019 5.553902 6.802273 6.448863 7.540335 7.390895 6.893819 6.965121 7.440550 7.563946 7.989068 8.050878 0.000000 4.223429 6.087285 3.273350 2.545060 6.838029 6.556459 2.223479 2.232127 1.082841 3.515575 2.667603 3.520104 2.110637 4.249943 4.473961 4.961605 5.575514 5.263715 5.617444 6.156900 6.456257 6.704603 7.406666 7.832267 7.941726 8.718113 8.805831 9.169959 2.399820 0.000000 5.448806 4.970871 2.401661 3.874949 7.282586 3.899239 2.191802 2.817102 2.839801 1.088742 3.497044 2.796411 2.868724 3.994700 3.436860 4.759169 3.450781 5.161223 5.867414 6.523028 7.092808 7.379811 7.298182 7.924841 7.151101 8.369799 7.632560 8.229755 3.859633 3.862138 0.000000 6.572690 6.608855 3.549610 4.078164 8.688714 5.331131 2.148932 3.491665 3.098168 1.094146 2.766143 4.096242 3.385893 5.386575 4.538077 5.894935 4.811502 6.514815 6.768788 7.835025 8.046690 8.522717 8.861579 9.483946 8.805450 10.010850 9.361870 9.950215 4.334443 3.800952 1.764356 0.000000 6.102067 5.708439 4.017109 5.159693 8.659575 5.484637 2.146074 3.091735 3.524255 1.094594 2.783128 3.359972 4.159061 4.666461 5.181866 6.444754 5.176445 6.723206 7.555686 8.041279 8.745060 8.965389 8.586945 9.007898 8.509671 9.327786 8.836353 9.240650 3.839488 4.345915 1.768008 1.768442 0.000000 6.532308 7.583918 4.888493 4.583000 9.472173 7.524031 2.160226 3.459603 3.033467 2.793320 1.094434 4.738763 4.076854 5.932361 6.123551 7.151182 6.806754 7.624051 7.897538 8.753365 8.988665 9.383071 9.808014 10.207804 10.091794 10.850064 10.729408 11.095744 3.684554 3.010841 3.794443 2.577143 3.148302 0.000000 5.337661 6.896877 4.978306 4.749506 8.769398 7.914337 2.175506 2.708335 2.709169 3.487390 1.092751 4.132680 4.118604 5.100571 6.353438 7.096713 7.138676 7.283050 7.909636 8.259684 8.809750 8.975852 9.099259 9.298236 9.583770 9.952564 10.206224 10.384682 2.417512 2.416367 4.343883 3.773974 3.781861 1.771977 0.000000 6.081318 6.831990 5.252501 5.581213 9.472223 7.645765 2.153310 3.066561 3.478524 2.783266 1.094935 4.132854 4.752427 5.305824 6.630718 7.631431 7.083304 7.825987 8.602627 8.963952 9.642633 9.812666 9.586482 9.793180 9.858956 10.247875 10.296919 10.487240 3.098513 3.685745 3.795755 3.110067 2.584224 1.771528 1.771019 0.000000 3.846324 2.912764 2.921501 4.811589 6.185472 4.292584 2.826516 2.210466 3.241829 2.718612 4.129749 1.084404 3.604979 2.061759 4.063784 4.871296 3.970781 4.626174 6.205730 5.833412 7.143553 6.991852 5.921869 6.241518 5.900750 6.511765 6.173075 6.474522 3.018543 4.226764 2.265418 3.773926 2.816627 4.911128 4.630458 4.229328 0.000000 6.116375 6.135531 2.087643 2.451044 5.812832 3.132518 4.775903 4.927743 3.991977 4.466700 6.064166 4.867918 2.573006 5.366369 1.092560 2.156006 2.084208 3.417564 2.596813 4.556652 3.987810 4.791369 6.328432 7.444573 6.151971 8.281121 7.141187 8.148316 5.872796 4.644333 3.734977 4.458163 5.441306 6.072493 6.539940 6.840437 4.845687 0.000000 3.471812 3.050536 2.791836 4.327375 2.696578 3.598161 5.288088 4.353644 4.437159 5.459444 6.721962 3.460975 3.710836 2.914489 2.716750 2.156011 2.966856 1.082363 3.406080 2.154464 3.875873 3.404918 2.774768 3.726996 2.873035 4.536074 3.859832 4.593429 4.992147 5.141991 4.651746 6.161004 6.102909 7.312943 6.903558 7.286320 3.754883 3.771875 0.000000 6.745152 7.245688 3.837471 3.337527 5.246798 4.685125 6.595543 6.471472 5.428397 6.614613 7.791679 6.432927 3.987379 6.558816 2.717934 2.152364 3.733172 3.405551 1.083581 3.868504 2.156467 3.400764 6.138410 7.374034 6.139548 8.436284 7.385050 8.445901 7.222293 5.758852 5.947764 6.621574 7.630197 7.801989 8.024821 8.693142 6.660683 2.335404 4.298552 0.000000 7.140774 7.972233 5.640370 5.126356 4.504503 6.408174 8.367306 7.891322 7.008004 8.645959 9.536912 7.746419 5.744551 7.471436 4.668678 3.391132 5.571016 3.877400 2.151041 3.389070 1.083900 2.145518 5.672189 6.857034 5.938099 8.069128 7.310208 8.273049 8.432708 7.160529 7.981833 8.810155 9.634403 9.683591 9.555285 10.462774 8.168767 4.665558 4.959749 2.484579 0.000000 6.083349 6.883079 6.073174 6.140909 2.555168 6.784277 8.689010 7.810168 7.353660 9.123911 9.916343 7.387002 6.365425 6.701294 5.384163 3.866362 6.079672 3.395132 3.407285 2.141725 2.163489 1.083568 3.790810 4.798581 4.385289 6.055322 5.738423 6.459928 8.183526 7.551868 8.423757 9.567999 9.978739 10.323179 9.820047 10.731989 7.918362 5.858547 4.287389 4.307741 2.492245 0.000000 3.830405 4.248269 6.665806 7.685443 2.549029 7.522154 8.226606 6.823903 7.346395 8.848246 9.350150 5.963144 7.153433 4.682940 6.823881 5.846373 7.105141 4.478474 6.554774 3.838108 6.120710 4.836970 2.141197 1.083343 3.397981 2.164106 3.870054 3.408552 6.821175 7.674719 8.273966 9.728836 9.285798 10.185690 9.134304 9.790254 6.579551 7.807840 4.184913 7.623628 6.955471 4.812615 0.000000 5.690925 4.358792 5.266153 6.734661 2.707463 4.301226 7.958279 7.056968 7.188075 7.889889 9.429760 5.963475 6.314371 5.224147 4.606963 3.753896 4.250709 2.808246 4.454395 2.703795 4.386851 3.605965 2.156105 3.406696 1.082694 3.876937 2.155693 3.405737 7.676159 7.894953 6.935466 8.547281 8.430596 10.000328 9.662309 9.924272 6.013308 5.494194 2.775857 5.379311 5.279580 4.079406 4.288941 0.000000 5.179348 4.179879 7.918597 9.401264 4.501300 8.085860 9.246798 7.853472 8.718006 9.648830 10.383011 6.693017 8.651227 5.403425 8.130124 7.424540 7.998195 6.043302 8.347262 5.702658 8.090015 6.850586 3.385207 2.143810 3.878635 1.084392 3.396124 2.155071 7.876961 9.226277 9.029784 10.636768 9.838900 11.312589 10.292544 10.590239 7.035718 9.200543 5.433912 9.397233 8.991373 6.899127 2.489619 4.961311 0.000000 6.651731 4.266185 6.748815 8.609962 4.578901 5.189748 8.976251 8.026127 8.553313 8.744035 10.422846 6.662554 7.939000 5.850963 6.350837 5.889502 5.582539 4.906954 6.796753 4.989568 6.851387 6.027105 3.382387 3.871469 2.143148 3.396123 1.084536 2.154441 8.599478 9.379871 7.786794 9.533233 9.002558 11.113179 10.733420 10.682714 6.476918 7.306994 4.410464 7.662091 7.748938 6.397000 4.954520 2.471742 4.296548 0.000000 6.448937 4.179469 7.947066 9.789696 5.250803 7.101104 9.579882 8.394638 9.245432 9.590032 10.872415 7.006083 8.981785 5.938388 7.930916 7.439914 7.362173 6.207164 8.443922 6.136229 8.381480 7.312914 3.865454 3.401143 3.405055 2.155972 2.154677 1.084125 8.696874 9.977992 8.799355 10.536857 9.693681 11.731715 11.029360 11.002449 6.976607 8.987298 5.519799 9.412369 9.314802 7.523519 4.307842 4.300183 2.487161 2.484917 0.000000 C22H19Br2NO3 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 0 0 0 486.0482999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nBr0Br0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0666,-1.692,-1.9332;-1.0373,-2.1135,1.0662;2.0246,1.1231,.6951;3.1733,2.2977,-.8468;-2.7862,1.3309,-1.346;.4957,1.8567,3.5438;4.2286,-1.0157,.1896;2.9167,-1.4438,-.4045;3.4878,-.0545,-.7543;4.3399,-.6967,1.6675;5.4871,-1.6387,-.386;1.6993,-1.6392,.417;2.9051,1.2313,-.3299;.4704,-1.8015,-.0669;1.3784,2.3452,1.1257;.2456,2.7488,.1996;.8927,2.0565,2.4812;-.7545,1.8236,-.1036;.2225,4.0303,-.3479;-1.7913,2.2036,-.9509;-.8183,4.3911,-1.2026;-1.8288,3.4833,-1.5041;-3.3647,.4443,-.4483;-3.8399,-.7488,-.9874;-3.5381,.7416,.9022;-4.4871,-1.6621,-.1604;-4.1755,-.1886,1.7219;-4.6506,-1.3913,1.1987;2.9837,-2.1203,-1.2511;3.9161,.0351,-1.7448;3.4485,-.227,2.08;5.1842,-.0219,1.8379;4.5298,-1.618,2.2273;6.34,-.9637,-.2641;5.3795,-1.8649,-1.4496;5.7159,-2.572,.1389;1.8107,-1.6786,1.4949;2.1162,3.1481,1.1945;-.7261,.8278,.3196;1.0129,4.7347,-.1168;-.8428,5.3843,-1.6359;-2.6468,3.7478,-2.1636;-3.6895,-.949,-2.0415;-3.1761,1.6766,1.3108;-4.85,-2.5949,-.5778;-4.3027,.035,2.7755;-5.1438,-2.1096,1.8438; 0.1736168 0.1216746 0.0970130 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= 782 RedAO= T EigKep= 1.38D-06 NBF= 782 NBsUse= 780 1.00D-06 EigRej= 8.14D-07 NBFU= 780 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= 800 800 800 800 800 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -6278.81196475195 -6278.81196475214 -0.000000000198 -6278.81196475 2 6.267821432235e+03 -2.271488050992e+04 6.279386156965e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245379432 LenY= 4244716022 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 4.3358 285.95 0.0156 0.000 125 127 -0.29691 125 128 0.26385 126 127 0.54374 126 128 -0.19307 -6278.65262585 2 Singlet-A 4.3690 283.78 0.0324 0.000 125 127 0.11876 126 127 0.30674 126 128 0.59807 3 Singlet-A 4.4669 277.56 0.0066 0.000 125 127 0.44047 125 128 -0.34157 126 127 0.30988 126 128 -0.29246 4 Singlet-A 4.7420 261.46 0.0133 0.000 126 129 0.69033 5 Singlet-A 4.8813 254.00 0.1182 0.000 125 127 0.23501 125 128 0.25993 126 130 0.55667 126 131 -0.16047 6 Singlet-A 4.8853 253.79 0.0062 0.000 125 127 0.37231 125 128 0.47718 126 130 -0.33770 7 Singlet-A 5.0304 246.47 0.0787 0.000 124 128 0.18416 124 130 0.15494 124 133 -0.11122 126 130 0.20081 126 131 0.55519 126 132 0.14973 8 Singlet-A 5.1214 242.09 0.1281 0.000 123 127 -0.10124 123 128 -0.11164 124 127 0.24233 124 128 -0.19090 125 129 0.58028 9 Singlet-A 5.1503 240.73 0.0346 0.000 124 127 0.51084 124 128 -0.31908 125 129 -0.28784 126 131 0.13420 10 Singlet-A 5.2052 238.19 0.0200 0.000 122 127 -0.12604 122 130 0.18263 123 127 0.33075 123 128 0.35928 123 130 0.11731 124 127 -0.17945 124 128 -0.28986 125 129 0.11943 126 131 0.16238 PT90761.400S 2023-05-12T14:41:48.000 -482.84366 -482.84011 -62.49637 -62.49280 -56.31682 -56.31337 -56.31285 -56.31265 -56.30921 -56.30906 -19.19098 -19.17179 -19.12883 -14.33603 -10.32312 -10.29175 -10.27362 -10.24878 -10.24126 -10.23505 -10.20882 -10.20656 -10.20274 -10.20109 -10.20067 -10.18853 -10.18606 -10.18434 -10.18371 -10.17835 -10.17723 -10.17634 -10.17443 -10.17179 -10.16237 -10.16208 -8.70603 -8.70250 -6.53771 -6.53448 -6.52449 -6.52397 -6.52073 -6.52033 -2.64858 -2.64528 -2.64486 -2.64448 -2.64140 -2.64111 -2.63397 -2.63397 -2.63020 -2.63019 -1.13200 -1.08898 -1.04255 -0.93641 -0.89985 -0.88084 -0.86335 -0.85916 -0.81655 -0.78564 -0.77279 -0.76192 -0.75603 -0.75294 -0.73736 -0.72881 -0.69623 -0.67112 -0.64971 -0.63161 -0.61441 -0.60041 -0.59407 -0.57732 -0.55895 -0.55226 -0.54144 -0.51786 -0.50491 -0.49636 -0.49373 -0.48947 -0.48337 -0.47867 -0.47495 -0.46177 -0.45294 -0.44521 -0.44138 -0.43874 -0.42859 -0.42234 -0.41785 -0.41207 -0.40929 -0.40368 -0.39541 -0.39160 -0.38518 -0.38386 -0.38024 -0.37642 -0.37452 -0.36973 -0.36360 -0.36236 -0.35824 -0.34950 -0.34852 -0.34057 -0.32963 -0.32482 -0.31416 -0.30507 -0.30191 -0.29072 -0.28411 -0.27109 -0.26451 -0.25990 -0.24702 -0.23065 -0.04681 -0.04573 -0.03611 -0.02657 -0.01783 -0.01135 -0.00678 -0.00335 0.00049 0.00316 0.01090 0.01283 0.01521 0.01977 0.02744 0.02837 0.03060 0.03482 0.03700 0.04498 0.04635 0.04837 0.05051 0.05187 0.05310 0.05931 0.06245 0.06915 0.07097 0.07368 0.07659 0.07858 0.08228 0.08292 0.08734 0.09075 0.09348 0.09842 0.10020 0.10269 0.10638 0.10682 0.11143 0.11282 0.11613 0.11793 0.12119 0.12315 0.12479 0.12757 0.13153 0.13353 0.13636 0.13700 0.14012 0.14188 0.14391 0.14601 0.14863 0.15294 0.15576 0.15722 0.15816 0.16242 0.16545 0.16885 0.16978 0.17275 0.17572 0.17876 0.18137 0.18250 0.18538 0.18879 0.18942 0.19294 0.19650 0.19734 0.20055 0.20111 0.20372 0.20693 0.20722 0.21062 0.21345 0.21537 0.21795 0.21908 0.22059 0.22371 0.22509 0.22643 0.22741 0.22795 0.23222 0.23425 0.23634 0.23711 0.23803 0.24050 0.24259 0.24685 0.24974 0.25081 0.25383 0.25491 0.25743 0.26002 0.26036 0.26376 0.26450 0.26654 0.26928 0.27066 0.27199 0.27920 0.28029 0.28405 0.28601 0.28732 0.28994 0.29163 0.29433 0.30020 0.30156 0.30514 0.30710 0.30771 0.31456 0.31575 0.31803 0.31924 0.32242 0.32490 0.32914 0.33384 0.33508 0.34349 0.34563 0.34732 0.34968 0.35502 0.35707 0.36027 0.36657 0.36736 0.37447 0.37708 0.38139 0.38894 0.39396 0.39691 0.40271 0.40753 0.41229 0.41367 0.41963 0.42661 0.43056 0.43989 0.44050 0.44912 0.45128 0.45703 0.46052 0.46807 0.47736 0.48369 0.48639 0.49520 0.50162 0.50639 0.51650 0.52233 0.52825 0.52935 0.53979 0.54304 0.54966 0.55502 0.55982 0.56115 0.56395 0.56616 0.56973 0.57569 0.57936 0.58095 0.58879 0.59515 0.59673 0.60352 0.60459 0.61293 0.61682 0.62143 0.62781 0.62985 0.63501 0.63668 0.64015 0.64358 0.64862 0.65074 0.65599 0.66307 0.66699 0.67121 0.67282 0.67819 0.68007 0.68435 0.68589 0.68800 0.69529 0.69765 0.70299 0.70545 0.70798 0.70895 0.71310 0.71514 0.72100 0.72331 0.72773 0.73193 0.73721 0.73881 0.74382 0.74437 0.74690 0.75473 0.75885 0.76129 0.76583 0.76885 0.77857 0.77994 0.78341 0.79055 0.79486 0.79960 0.80074 0.80417 0.81006 0.81426 0.82481 0.82675 0.83116 0.83185 0.83516 0.84118 0.84612 0.84962 0.85736 0.86326 0.86595 0.87100 0.87600 0.88353 0.89188 0.89684 0.89917 0.90712 0.91821 0.91968 0.92928 0.93571 0.94117 0.94974 0.95422 0.95930 0.96448 0.96989 0.97128 0.97420 0.98784 0.99504 1.00088 1.00862 1.01902 1.02053 1.02871 1.03784 1.04302 1.04413 1.05173 1.05823 1.06987 1.07187 1.07906 1.08897 1.09193 1.09418 1.10483 1.10864 1.11152 1.12746 1.13820 1.13948 1.14341 1.14681 1.15291 1.16015 1.17423 1.19292 1.20034 1.20792 1.22404 1.23076 1.23743 1.25769 1.27820 1.29332 1.30133 1.31084 1.31608 1.33596 1.33954 1.34862 1.36188 1.36650 1.37079 1.39095 1.39868 1.40331 1.41364 1.42297 1.42956 1.44833 1.46236 1.47301 1.48080 1.48616 1.48718 1.49412 1.50713 1.51613 1.51739 1.52554 1.52792 1.53539 1.55031 1.55262 1.56119 1.56743 1.57402 1.57553 1.57750 1.58299 1.58380 1.59139 1.60140 1.60341 1.61452 1.62995 1.63126 1.63946 1.65088 1.65889 1.66279 1.66652 1.67082 1.67560 1.68283 1.69275 1.69342 1.70151 1.70652 1.71669 1.72524 1.72939 1.73991 1.74450 1.74682 1.75356 1.76158 1.76699 1.76945 1.78029 1.78929 1.79447 1.80710 1.81557 1.82486 1.83274 1.83609 1.84519 1.85187 1.86374 1.87303 1.87588 1.89585 1.90772 1.91086 1.91804 1.92507 1.92993 1.93504 1.94065 1.94818 1.95232 1.95546 1.95796 1.97466 1.97790 1.98020 1.98728 1.99817 2.00224 2.01202 2.01306 2.01916 2.02594 2.03110 2.04677 2.05739 2.05866 2.06881 2.08237 2.08531 2.08913 2.09185 2.09408 2.10066 2.10281 2.11081 2.12182 2.13682 2.14570 2.15317 2.16970 2.18256 2.19078 2.19775 2.21309 2.21890 2.22653 2.23449 2.25498 2.26288 2.26879 2.28491 2.29784 2.32388 2.32598 2.34285 2.34782 2.35885 2.40337 2.41257 2.41670 2.43362 2.43479 2.44451 2.45488 2.45594 2.47100 2.47659 2.49137 2.50730 2.51444 2.52013 2.52712 2.53924 2.55554 2.56518 2.58783 2.61581 2.62873 2.63339 2.63792 2.65426 2.66157 2.66681 2.67786 2.70390 2.70997 2.72129 2.72306 2.72832 2.73561 2.73943 2.74672 2.75900 2.75988 2.76606 2.77064 2.77503 2.77817 2.78461 2.78877 2.79349 2.79914 2.80493 2.80717 2.81986 2.82868 2.83517 2.83838 2.84885 2.85421 2.85862 2.86740 2.87462 2.89087 2.89569 2.90249 2.91310 2.92511 2.92859 2.93817 2.94198 2.95353 2.95718 2.96663 2.97371 2.98244 2.99739 3.00371 3.01513 3.04893 3.06862 3.07542 3.08835 3.09287 3.10471 3.10686 3.11670 3.12765 3.13579 3.16287 3.16416 3.17425 3.19243 3.20897 3.22267 3.22968 3.23974 3.26135 3.28200 3.29495 3.32832 3.35241 3.36328 3.37930 3.38676 3.39762 3.42278 3.45351 3.46149 3.51993 3.54404 3.55391 3.58019 3.60321 3.62445 3.64153 3.65294 3.68448 3.70177 3.70769 3.73228 3.78888 3.80366 3.82397 3.84031 3.85149 3.91782 3.97965 3.99149 3.99910 4.01700 4.02728 4.03788 4.08573 4.10016 4.11419 4.14513 4.15599 4.17002 4.18082 4.18168 4.19257 4.21463 4.21968 4.23483 4.24875 4.26299 4.27430 4.28977 4.31084 4.34692 4.41929 4.54975 4.56326 4.57554 4.59536 4.64680 4.84535 4.85688 5.11604 5.16097 5.16906 5.24683 5.43899 5.44804 5.65301 5.89050 5.90791 6.82984 6.85498 7.61291 7.63648 7.66542 7.71417 7.76059 7.78254 23.57302 23.61375 23.64087 23.77737 23.80742 23.87664 23.89295 23.94774 23.95238 23.95915 23.97068 23.97572 23.99388 24.00183 24.07219 24.07735 24.09159 24.10494 24.18375 24.19873 24.21860 24.35348 35.87875 48.07549 48.09483 49.93419 49.98221 50.02233 289.80815 289.83272 289.85870 289.90906 289.97631 290.004321020 .902391020 .92744 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 45 46 47 Br Br O O O N C C C C C 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 0.011639 0.091414 0.164537 -0.281978 0.005968 -0.299384 -0.201992 0.048646 -0.070110 -0.587152 -0.259020 -0.424899 -0.388365 0.082653 0.500548 0.872014 -0.529332 1.008719 -0.397695 -1.137691 -0.224990 -0.506868 -0.188837 -0.152873 0.099353 -0.135674 -0.173642 -0.224369 0.206078 0.201780 0.148185 0.167445 0.170334 0.166461 0.158746 0.170467 0.204501 0.234994 0.166757 0.158901 0.168391 0.166909 0.158630 0.174780 0.158660 0.160749 0.156615 -0.00000 3.2802 -1.2070 -1.1796 3.6889 -173.7668 -177.4880 -202.0836 -7.3230 2.5234 -2.3485 10.6793 6.9581 -17.6375 -7.3230 2.5234 -2.3485 77.2241 -39.2197 -114.5314 -25.1076 -116.9092 24.6028 -21.0031 -76.8871 -24.6351 26.2682 -8707.0252 -4413.8371 -2500.2807 38.1021 -44.2183 67.9981 -78.8136 -87.0985 -113.5920 -2191.4825 -1727.1015 -1186.7616 55.2777 96.1267 2.8267 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ05 VALENTIN 2023-05-12T00:00:00.000 0 Electronic spectrum Deltamethrin CONF52 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-6278.8119648 RMSD=2.585e-09 PG=C01 [X(C22H19Br2N1O3)] 0 -0.9038916522 -2.1591827759 -1.1859559631 0 1.0110430899 0.2257525286 -2.2048222669 0 -1.7412951018 1.3990027413 1.1173240876 0 -3.1984997902 0.5218942843 2.595139485 0 2.2340556642 -1.9656412552 1.595664085 0 0.6280308522 3.7140575288 1.2500611232 0 -4.1648348894 1.2355423545 -0.82876537 0 -3.1322684037 0.1978198727 -1.166571692 0 -3.6647129456 0.2925685426 0.2777496378 0 -3.8002763527 2.7067920696 -0.79797344 0 -5.5852689873 0.9793657262 -1.2977878221 0 -1.7449641816 0.5526855422 -1.5467775685 0 -2.8769036842 0.7339652023 1.4428681134 0 -0.7360126943 -0.309558582 -1.6430801364 0 -0.8965005017 1.815236187 2.217116859 0 -0.0647799266 0.6691485888 2.7635093392 0 -0.0517723421 2.8798218662 1.6606896892 0 0.7176141817 -0.0873262994 1.8897238829 0 -0.1009904792 0.3757076056 4.1256250346 0 1.4798584973 -1.1341262224 2.4001399813 0 0.6612336396 -0.6826414287 4.6184893642 0 1.4554740554 -1.4376351251 3.7611659971 0 2.9798648458 -1.462597509 0.5386144139 0 3.1704757214 -2.3234778988 -0.5396532062 0 3.5749493532 -0.202581621 0.5656263857 0 3.9580795428 -1.9124096597 -1.6109758712 0 4.349655464 0.201645257 -0.5206396262 0 4.5441583411 -0.6460224379 -1.611300215 0 -3.5064117354 -0.6910659596 -1.6654036451 0 -4.3617938224 -0.483860066 0.5672012217 0 -2.7904073368 2.8977090125 -0.4387026639 0 -4.4952666405 3.2468187108 -0.1479622137 0 -3.8890030171 3.1267654516 -1.8048924747 0 -6.3030721866 1.4767146532 -0.6380999417 0 -5.8213203547 -0.0874061361 -1.3173238477 0 -5.7224933255 1.376736366 -2.3088013923 0 -1.5303355367 1.5873291065 -1.7904577549 0 -1.5102488407 2.2497742223 3.0096926304 0 0.7351072415 0.1418642974 0.8320496033 0 -0.7241615296 0.9608583672 4.7915109875 0 0.6367825284 -0.9204079321 5.6757070293 0 2.0565919133 -2.2614172234 4.1274438267 0 2.694303923 -3.2965048949 -0.5290767188 0 3.4312693786 0.4558597273 1.4129975587 0 4.1001471839 -2.5789802193 -2.454424474 0 4.8055268235 1.1856310023 -0.5075130587 0 5.1469454625 -0.3228376898 -2.4524465252 Gaussian 16 12-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C22H19Br2NO3)] 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 0 0 0 486.0482999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nBr0Br0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9039,-2.1592,-1.186;1.011,.2258,-2.2048;-1.7413,1.399,1.1173;-3.1985,.5219,2.5951;2.2341,-1.9656,1.5957;.628,3.7141,1.2501;-4.1648,1.2355,-.8288;-3.1323,.1978,-1.1666;-3.6647,.2926,.2777;-3.8003,2.7068,-.798;-5.5853,.9794,-1.2978;-1.745,.5527,-1.5468;-2.8769,.734,1.4429;-.736,-.3096,-1.6431;-.8965,1.8152,2.2171;-.0648,.6691,2.7635;-.0518,2.8798,1.6607;.7176,-.0873,1.8897;-.101,.3757,4.1256;1.4799,-1.1341,2.4001;.6612,-.6826,4.6185;1.4555,-1.4376,3.7612;2.9799,-1.4626,.5386;3.1705,-2.3235,-.5397;3.5749,-.2026,.5656;3.9581,-1.9124,-1.611;4.3497,.2016,-.5206;4.5442,-.646,-1.6113;-3.5064,-.6911,-1.6654;-4.3618,-.4839,.5672;-2.7904,2.8977,-.4387;-4.4953,3.2468,-.148;-3.889,3.1268,-1.8049;-6.3031,1.4767,-.6381;-5.8213,-.0874,-1.3173;-5.7225,1.3767,-2.3088;-1.5303,1.5873,-1.7905;-1.5102,2.2498,3.0097;.7351,.1419,.832;-.7242,.9609,4.7915;.6368,-.9204,5.6757;2.0566,-2.2614,4.1274;2.6943,-3.2965,-.5291;3.4313,.4559,1.413;4.1001,-2.579,-2.4544;4.8055,1.1856,-.5075;5.1469,-.3228,-2.4524; oldchk=/home/valentin/Almacen/Insecticides/G3/Deltamethrin/gaussian/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 Deltamethrin CONF52 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 45 46 47 79 79 16 16 16 14 12 12 12 12 12 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 78.9183361 78.9183361 15.9949146 15.9949146 15.9949146 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 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 3 3 0 0 0 2 0 0 0 0 0 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 24.5000000 24.5000000 5.6000000 5.6000000 5.6000000 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1487 A 1315 A 1315 1949 1487 126 126 3888.9279410129 47 47 47 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 -0.0656767316 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.223815 0.000000 4.320536 4.470854 0.000000 5.172048 6.391211 2.253154 0.000000 4.197807 4.554302 5.230015 6.058007 0.000000 6.540330 4.924550 3.315238 5.161538 5.912507 0.000000 4.720751 5.450039 3.112479 3.628529 7.554551 5.782397 0.000000 3.243686 4.271507 2.931523 3.776226 6.411548 5.687169 1.502390 0.000000 3.971858 5.294367 2.372471 2.374919 6.452277 5.574910 1.537432 1.542251 0.000000 5.676027 5.593172 3.101303 4.080334 7.998393 4.981860 1.516056 2.622411 2.646513 0.000000 5.637223 6.700894 4.559056 4.589208 8.842340 7.250874 1.517643 2.577837 2.577313 2.533775 0.000000 2.862136 2.852277 2.795300 4.389669 5.661229 4.842281 2.614882 1.481587 2.661202 3.070047 3.871949 0.000000 4.378790 5.355376 1.355677 1.214960 5.782139 4.604638 2.659072 2.676161 1.474102 3.125065 3.860914 3.201895 0.000000 1.912657 1.911627 3.398471 4.971686 4.696103 5.140075 3.848021 2.495303 3.553791 4.382042 5.029497 1.330685 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0.000000 5.179348 4.179879 7.918597 9.401264 4.501300 8.085860 9.246798 7.853472 8.718006 9.648830 10.383011 6.693017 8.651227 5.403425 8.130124 7.424540 7.998195 6.043302 8.347262 5.702658 8.090015 6.850586 3.385207 2.143810 3.878635 1.084392 3.396124 2.155071 7.876961 9.226277 9.029784 10.636768 9.838900 11.312589 10.292544 10.590239 7.035718 9.200543 5.433912 9.397233 8.991373 6.899127 2.489619 4.961311 0.000000 6.651731 4.266185 6.748815 8.609962 4.578901 5.189748 8.976251 8.026127 8.553313 8.744035 10.422846 6.662554 7.939000 5.850963 6.350837 5.889502 5.582539 4.906954 6.796753 4.989568 6.851387 6.027105 3.382387 3.871469 2.143148 3.396123 1.084536 2.154441 8.599478 9.379871 7.786794 9.533233 9.002558 11.113179 10.733420 10.682714 6.476918 7.306994 4.410464 7.662091 7.748938 6.397000 4.954520 2.471742 4.296548 0.000000 6.448937 4.179469 7.947066 9.789696 5.250803 7.101104 9.579882 8.394638 9.245432 9.590032 10.872415 7.006083 8.981785 5.938388 7.930916 7.439914 7.362173 6.207164 8.443922 6.136229 8.381480 7.312914 3.865454 3.401143 3.405055 2.155972 2.154677 1.084125 8.696874 9.977992 8.799355 10.536857 9.693681 11.731715 11.029360 11.002449 6.976607 8.987298 5.519799 9.412369 9.314802 7.523519 4.307842 4.300183 2.487161 2.484917 0.000000 C22H19Br2NO3 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 0 0 0 486.0482999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nBr0Br0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0666,-1.692,-1.9332;-1.0373,-2.1135,1.0662;2.0246,1.1231,.6951;3.1733,2.2977,-.8468;-2.7862,1.3309,-1.346;.4957,1.8567,3.5438;4.2286,-1.0157,.1896;2.9167,-1.4438,-.4045;3.4878,-.0545,-.7543;4.3399,-.6967,1.6675;5.4871,-1.6387,-.386;1.6993,-1.6392,.417;2.9051,1.2313,-.3299;.4704,-1.8015,-.0669;1.3784,2.3452,1.1257;.2456,2.7488,.1996;.8927,2.0565,2.4812;-.7545,1.8236,-.1036;.2225,4.0303,-.3479;-1.7913,2.2036,-.9509;-.8183,4.3911,-1.2026;-1.8288,3.4833,-1.5041;-3.3647,.4443,-.4483;-3.8399,-.7488,-.9874;-3.5381,.7416,.9022;-4.4871,-1.6621,-.1604;-4.1755,-.1886,1.7219;-4.6506,-1.3913,1.1987;2.9837,-2.1203,-1.2511;3.9161,.0351,-1.7448;3.4485,-.227,2.08;5.1842,-.0219,1.8379;4.5298,-1.618,2.2273;6.34,-.9637,-.2641;5.3795,-1.8649,-1.4496;5.7159,-2.572,.1389;1.8107,-1.6786,1.4949;2.1162,3.1481,1.1945;-.7261,.8278,.3196;1.0129,4.7347,-.1168;-.8428,5.3843,-1.6359;-2.6468,3.7478,-2.1636;-3.6895,-.949,-2.0415;-3.1761,1.6766,1.3108;-4.85,-2.5949,-.5778;-4.3027,.035,2.7755;-5.1438,-2.1096,1.8438; 0.1736168 0.1216746 0.0970130 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= 1315 RedAO= T EigKep= 1.01D-06 NBF= 1315 NBsUse= 1310 1.00D-06 EigRej= 9.21D-07 NBFU= 1310 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= 1451 1451 1451 1451 1451 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -6278.81733565064 -6278.89679176432 -0.079456113681 -6278.89664906033 0.000142703988 -6278.89711548955 -0.000466429216 -6278.89722150992 -0.000106020372 -6278.89722784555 -0.000006335631 -6278.89722855271 -0.000000707158 -6278.89722861650 -0.000000063785 -6278.89722863025 -0.000000013752 -6278.89722863172 -0.000000001470 -6278.89722863125 0.000000000467 -6278.89722863127 -0.000000000022 -6278.89722863 12 6.267516676176e+03 -2.271502998630e+04 6.279755125528e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4242261460 LenY= 4240048804 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. PT81587.900S 2023-05-12T15:38:34.000 -482.84165 -482.83802 -62.49448 -62.49084 -56.31474 -56.31120 -56.31096 -56.31076 -56.30724 -56.30709 -19.19017 -19.17127 -19.12716 -14.33379 -10.31970 -10.28941 -10.27182 -10.24662 -10.23932 -10.23326 -10.20765 -10.20480 -10.20126 -10.19922 -10.19899 -10.18667 -10.18450 -10.18258 -10.18189 -10.17688 -10.17584 -10.17469 -10.17281 -10.17028 -10.16120 -10.16085 -8.70543 -8.70179 -6.53596 -6.53262 -6.52443 -6.52389 -6.52055 -6.52016 -2.64707 -2.64381 -2.64366 -2.64340 -2.64023 -2.63993 -2.63415 -2.63415 -2.63026 -2.63026 -1.12814 -1.08582 -1.03875 -0.93249 -0.89790 -0.87853 -0.86085 -0.85703 -0.81410 -0.78404 -0.77064 -0.76045 -0.75409 -0.75126 -0.73584 -0.72716 -0.69549 -0.66945 -0.64763 -0.62979 -0.61286 -0.59851 -0.59244 -0.57555 -0.55723 -0.55081 -0.53987 -0.51648 -0.50361 -0.49498 -0.49220 -0.48800 -0.48193 -0.47728 -0.47351 -0.46036 -0.45164 -0.44406 -0.43997 -0.43743 -0.42729 -0.42109 -0.41707 -0.41124 -0.40846 -0.40287 -0.39435 -0.39100 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0.22967 0.23095 0.23585 0.23719 0.23849 0.24146 0.24408 0.24711 0.24888 0.24940 0.25078 0.25212 0.25512 0.25946 0.25972 0.26148 0.26323 0.26622 0.26733 0.26975 0.27192 0.27598 0.27807 0.28170 0.28234 0.28292 0.28710 0.29092 0.29334 0.29419 0.29559 0.29908 0.30449 0.30517 0.30748 0.30826 0.31221 0.31357 0.31697 0.31863 0.32217 0.32590 0.32898 0.32983 0.33093 0.33819 0.33946 0.34282 0.34488 0.35044 0.35145 0.35575 0.35744 0.36194 0.36255 0.36572 0.36807 0.37197 0.37642 0.38113 0.38440 0.38675 0.39000 0.39417 0.39543 0.39755 0.40097 0.40437 0.40559 0.41154 0.41474 0.41843 0.42102 0.42442 0.42707 0.43181 0.43851 0.43900 0.44043 0.44381 0.44707 0.45077 0.45408 0.45743 0.46095 0.46312 0.46834 0.47292 0.47441 0.48054 0.48402 0.48688 0.48876 0.49417 0.49564 0.49894 0.49977 0.50328 0.50529 0.50828 0.51422 0.51622 0.51819 0.52399 0.52982 0.53202 0.53273 0.53634 0.53823 0.54004 0.54649 0.55118 0.55275 0.55392 0.56080 0.56153 0.56429 0.56605 0.56981 0.57178 0.57469 0.57753 0.57886 0.57942 0.58280 0.58737 0.58927 0.59217 0.59370 0.59616 0.59763 0.60077 0.60400 0.60557 0.60698 0.61135 0.61221 0.61628 0.61909 0.62245 0.62491 0.62699 0.62901 0.63218 0.63388 0.63525 0.63929 0.64397 0.64559 0.64931 0.65181 0.65663 0.65898 0.66352 0.66839 0.67021 0.67134 0.67558 0.67797 0.68136 0.68415 0.68833 0.69874 0.70086 0.70240 0.70506 0.70806 0.71724 0.71777 0.72049 0.72373 0.72734 0.72842 0.73224 0.73579 0.73925 0.74298 0.74434 0.74997 0.75251 0.75460 0.75905 0.76368 0.76874 0.77379 0.77495 0.77746 0.78538 0.78842 0.79350 0.80035 0.80254 0.80400 0.80873 0.81381 0.81691 0.82312 0.82599 0.82649 0.83058 0.83373 0.83517 0.83979 0.84399 0.85156 0.85608 0.86326 0.86843 0.87003 0.87667 0.88365 0.88596 0.89019 0.89570 0.90250 0.90534 0.91131 0.91413 0.91769 0.92189 0.92542 0.93249 0.93951 0.94093 0.94804 0.94943 0.95498 0.96110 0.96263 0.96695 0.97134 0.97516 0.97974 0.99017 0.99493 0.99828 1.00348 1.00590 1.01261 1.01698 1.01841 1.02412 1.02652 1.03228 1.03647 1.04287 1.04970 1.05438 1.05544 1.06048 1.06255 1.06526 1.07173 1.07298 1.07423 1.08085 1.08472 1.08886 1.09476 1.09813 1.10083 1.10540 1.10982 1.11201 1.12042 1.12515 1.12643 1.13282 1.13404 1.14617 1.14918 1.15451 1.15760 1.15932 1.16154 1.16321 1.16860 1.16994 1.17161 1.17934 1.18128 1.18524 1.18932 1.19468 1.19610 1.19769 1.20306 1.20628 1.21182 1.21477 1.22213 1.22488 1.22796 1.23313 1.23353 1.23763 1.24048 1.24527 1.24852 1.24900 1.25962 1.26100 1.26351 1.26998 1.27758 1.27834 1.27956 1.28534 1.28726 1.29542 1.29634 1.30136 1.30865 1.31092 1.31247 1.31852 1.32094 1.32408 1.32678 1.32963 1.33521 1.33961 1.34016 1.34639 1.34761 1.35434 1.35647 1.36151 1.36202 1.37121 1.37432 1.37514 1.37824 1.38176 1.38586 1.38768 1.39341 1.39365 1.39561 1.40633 1.40672 1.40920 1.41189 1.41351 1.41783 1.42113 1.42409 1.42910 1.42945 1.43423 1.43722 1.44336 1.44871 1.45336 1.45809 1.46290 1.46554 1.46882 1.47343 1.47713 1.47997 1.48154 1.48919 1.49225 1.49558 1.49918 1.50291 1.50948 1.51324 1.51583 1.51878 1.52142 1.53162 1.53600 1.54189 1.54459 1.55345 1.55434 1.55992 1.56550 1.57600 1.57718 1.58051 1.58351 1.58778 1.59468 1.59664 1.60076 1.60706 1.60953 1.61537 1.61804 1.62713 1.63006 1.63367 1.64070 1.64535 1.65145 1.65799 1.66134 1.66727 1.67110 1.67548 1.68801 1.69220 1.69590 1.70231 1.70895 1.71233 1.71623 1.72549 1.73087 1.73824 1.74172 1.74985 1.75576 1.76122 1.76602 1.77279 1.78173 1.79013 1.79429 1.80011 1.80508 1.80808 1.81110 1.81322 1.81890 1.82519 1.83060 1.83988 1.84705 1.85136 1.85861 1.86412 1.86878 1.87356 1.88320 1.88707 1.90126 1.90777 1.91397 1.92423 1.92540 1.92848 1.93742 1.94405 1.95217 1.95804 1.96512 1.97426 1.98294 1.98713 1.99243 1.99658 2.00210 2.00912 2.01869 2.02878 2.03946 2.03951 2.04987 2.05466 2.06039 2.06353 2.06984 2.07763 2.08870 2.09709 2.10783 2.11586 2.12196 2.12934 2.13804 2.14134 2.14318 2.14683 2.16040 2.16465 2.17027 2.17379 2.19235 2.19812 2.20011 2.20939 2.21877 2.22601 2.24341 2.25140 2.25763 2.26661 2.27627 2.27890 2.29183 2.30511 2.31079 2.31993 2.32660 2.33926 2.34944 2.35155 2.36498 2.37723 2.39003 2.39428 2.40449 2.41060 2.41985 2.43302 2.43377 2.43926 2.44085 2.45127 2.45131 2.46386 2.47109 2.47270 2.48313 2.49040 2.49602 2.50555 2.50862 2.53390 2.53984 2.54866 2.55518 2.56440 2.61568 2.62382 2.63598 2.64466 2.65511 2.66515 2.67816 2.68646 2.70995 2.71574 2.72177 2.72705 2.74461 2.76062 2.77018 2.77798 2.78557 2.79614 2.81046 2.81726 2.82044 2.82696 2.82739 2.83165 2.83818 2.84476 2.84642 2.84949 2.85451 2.85937 2.86809 2.87551 2.88069 2.88770 2.89054 2.90154 2.90530 2.91116 2.91977 2.92260 2.92785 2.93185 2.93690 2.94086 2.94164 2.94716 2.95307 2.95529 2.95933 2.96268 2.97380 2.97682 2.98686 2.99015 2.99265 3.00234 3.00785 3.01566 3.02163 3.02797 3.03553 3.03971 3.04158 3.05597 3.05822 3.06631 3.07988 3.08248 3.08937 3.09421 3.10170 3.10296 3.10632 3.11835 3.12580 3.13324 3.14210 3.14423 3.15066 3.15967 3.16129 3.17151 3.18724 3.18913 3.19644 3.20368 3.20772 3.21660 3.22167 3.23066 3.23764 3.23922 3.24330 3.25133 3.25305 3.25533 3.26371 3.26835 3.27274 3.27586 3.27825 3.28494 3.28850 3.29905 3.29946 3.30959 3.31529 3.31656 3.32835 3.33429 3.33812 3.34164 3.34546 3.35613 3.37067 3.37689 3.38088 3.38424 3.39335 3.39781 3.40050 3.41089 3.41545 3.41956 3.42324 3.42975 3.43657 3.44570 3.45017 3.45051 3.46135 3.46470 3.47745 3.48524 3.49321 3.49839 3.50485 3.51117 3.52050 3.52396 3.53175 3.53942 3.54304 3.55013 3.55376 3.55812 3.56155 3.57678 3.58228 3.58472 3.59101 3.59793 3.60715 3.61243 3.61768 3.62187 3.62756 3.63368 3.63669 3.64041 3.64831 3.65298 3.66267 3.66556 3.67288 3.67810 3.68258 3.68795 3.69600 3.70203 3.70821 3.70898 3.71390 3.71985 3.73207 3.74107 3.75125 3.75535 3.76490 3.77273 3.77957 3.78676 3.79929 3.80120 3.80468 3.81093 3.82118 3.82329 3.83626 3.84562 3.85722 3.86630 3.87880 3.89251 3.89984 3.91846 3.93022 3.93208 3.93444 3.94616 3.95562 3.96564 3.98031 3.99465 3.99737 4.00632 4.03014 4.03708 4.05520 4.06240 4.08261 4.10753 4.11847 4.12844 4.14150 4.16121 4.17881 4.18696 4.19099 4.19441 4.20078 4.20934 4.21938 4.22818 4.23493 4.24596 4.25904 4.26676 4.27546 4.28192 4.28657 4.30123 4.31091 4.31311 4.32307 4.32743 4.32985 4.33386 4.34275 4.34850 4.35595 4.35779 4.36254 4.36723 4.37456 4.38261 4.38864 4.39226 4.39763 4.40334 4.40541 4.40752 4.41520 4.42760 4.43977 4.44042 4.45644 4.46643 4.47524 4.47865 4.48242 4.48876 4.49497 4.49937 4.50994 4.51694 4.52259 4.52851 4.54241 4.54862 4.55332 4.55837 4.56103 4.57223 4.58140 4.58619 4.58980 4.60241 4.60558 4.61879 4.63281 4.63914 4.64962 4.65729 4.66629 4.67806 4.69043 4.71423 4.72915 4.74631 4.75699 4.75971 4.77411 4.78516 4.78967 4.80738 4.82045 4.83046 4.84376 4.86696 4.88232 4.89270 4.91183 4.93494 4.96920 4.98662 4.99711 5.01586 5.03491 5.07503 5.09716 5.13896 5.16127 5.19158 5.21916 5.22742 5.24004 5.25904 5.30772 5.32650 5.35199 5.38098 5.39784 5.43380 5.46005 5.46701 5.48226 5.48598 5.51793 5.54537 5.54857 5.57080 5.58441 5.60571 5.63426 5.65358 5.66047 5.68393 5.72672 5.74378 5.75741 5.78165 5.79160 5.79752 5.81159 5.81672 5.82086 5.82896 5.86140 5.88200 5.89653 5.91605 5.92216 5.93823 5.94994 5.95959 5.97606 5.98404 6.00891 6.02324 6.03434 6.11621 6.14520 6.19080 6.21473 6.30448 6.33983 6.47732 6.52820 6.60817 6.64381 6.70078 6.77726 6.89363 6.92055 6.99431 7.00094 7.06696 7.07196 7.10222 7.10785 7.11705 7.12322 7.12951 7.14517 7.15470 7.17983 7.18724 7.19417 7.20548 7.21437 7.22774 7.23972 7.24473 7.26963 7.27605 7.27901 7.28778 7.29215 7.31008 7.31418 7.32355 7.32999 7.33844 7.34399 7.35555 7.36141 7.37301 7.38264 7.39356 7.41329 7.42444 7.44189 7.45001 7.45062 7.46049 7.46514 7.47058 7.48878 7.49110 7.51272 7.53794 7.54796 7.55396 7.56619 7.57812 7.60072 7.62334 7.63054 7.63167 7.64321 7.65182 7.66404 7.69085 7.69683 7.70719 7.71604 7.72732 7.74212 7.74714 7.75417 7.77608 7.78589 7.82387 7.85339 7.86666 7.87334 7.89039 7.89858 7.91528 7.92506 7.95506 7.95898 7.97134 7.97262 7.97622 7.98437 7.98623 8.01405 8.02108 8.02852 8.05081 8.05843 8.09354 8.10801 8.11830 8.12548 8.16498 8.18633 8.20035 8.22128 8.26561 8.27424 8.28398 8.29278 8.29994 8.31540 8.36198 8.38624 8.41349 8.46462 8.47336 8.49818 8.50859 8.57226 8.59320 8.61218 8.70587 8.72761 8.73130 8.79368 8.79990 8.80751 8.82690 8.83778 8.86429 8.88056 8.92371 8.96880 9.01226 9.04605 9.14021 9.38393 9.40363 10.20675 10.21266 10.89359 10.90228 11.19154 14.41877 14.46077 14.47605 14.48828 14.50515 14.53083 14.59518 14.62290 14.68849 14.81778 14.97670 15.09567 15.10871 15.11328 15.24892 23.98978 24.07889 24.09964 24.32954 24.45030 24.55378 24.61596 24.64102 24.75964 24.97004 24.97302 24.98233 24.99506 25.15351 25.25899 25.38405 25.39408 25.41134 25.41569 25.72958 25.80395 25.81403 37.02650 48.26082 48.27811 50.25197 50.29736 50.50628 289.92389 289.94698 290.02107 290.05014 290.27047 290.454091021 .132931021 .15478 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 45 46 47 Br Br O O O N C C C C C 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 -0.026572 0.010181 -0.117359 -0.781932 -0.848183 -1.130350 0.149094 -0.099122 -0.248923 -0.469369 -0.282379 -0.450092 0.490375 -0.055868 0.797317 0.866957 0.629136 -0.480189 -0.689417 0.463069 -0.058770 -0.507420 1.433373 -0.490511 -0.581780 -0.056805 -0.148424 -0.434422 0.159551 0.161578 0.179452 0.151037 0.157710 0.159307 0.155214 0.159120 0.186819 0.177223 0.211257 0.157591 0.156832 0.159573 0.161032 0.171614 0.150337 0.152593 0.150549 -0.00000 3.2154 -1.2487 -1.2925 3.6835 -173.6315 -177.4950 -201.9828 -7.6121 2.8336 -2.4943 10.7382 6.8748 -17.6130 -7.6121 2.8336 -2.4943 75.4987 -41.8331 -114.4866 -24.7273 -114.5930 23.2980 -20.8855 -75.9908 -24.8147 25.8273 -8701.2915 -4417.0909 -2501.1143 34.4682 -37.7601 66.3162 -76.1280 -84.6910 -115.0352 -2191.5933 -1727.6380 -1186.9069 54.2636 95.0528 1.9741 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ05 VALENTIN 2023-05-12T00:00:00.000 0 Single Point Deltamethrin CONF52 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-6278.8972286 RMSD=3.964e-09 Dipole=-1.3955385,-0.1683901,-0.3525939 Quadrupole=5.6595558,-10.5026758,4.8431199,-7.0721994,6.1348406,-0.1628161 PG=C01 [X(C22H19Br2N1O3)] 0 -0.9038916522 -2.1591827759 -1.1859559631 0 1.0110430899 0.2257525286 -2.2048222669 0 -1.7412951018 1.3990027413 1.1173240876 0 -3.1984997902 0.5218942843 2.595139485 0 2.2340556642 -1.9656412552 1.595664085 0 0.6280308522 3.7140575288 1.2500611232 0 -4.1648348894 1.2355423545 -0.82876537 0 -3.1322684037 0.1978198727 -1.166571692 0 -3.6647129456 0.2925685426 0.2777496378 0 -3.8002763527 2.7067920696 -0.79797344 0 -5.5852689873 0.9793657262 -1.2977878221 0 -1.7449641816 0.5526855422 -1.5467775685 0 -2.8769036842 0.7339652023 1.4428681134 0 -0.7360126943 -0.309558582 -1.6430801364 0 -0.8965005017 1.815236187 2.217116859 0 -0.0647799266 0.6691485888 2.7635093392 0 -0.0517723421 2.8798218662 1.6606896892 0 0.7176141817 -0.0873262994 1.8897238829 0 -0.1009904792 0.3757076056 4.1256250346 0 1.4798584973 -1.1341262224 2.4001399813 0 0.6612336396 -0.6826414287 4.6184893642 0 1.4554740554 -1.4376351251 3.7611659971 0 2.9798648458 -1.462597509 0.5386144139 0 3.1704757214 -2.3234778988 -0.5396532062 0 3.5749493532 -0.202581621 0.5656263857 0 3.9580795428 -1.9124096597 -1.6109758712 0 4.349655464 0.201645257 -0.5206396262 0 4.5441583411 -0.6460224379 -1.611300215 0 -3.5064117354 -0.6910659596 -1.6654036451 0 -4.3617938224 -0.483860066 0.5672012217 0 -2.7904073368 2.8977090125 -0.4387026639 0 -4.4952666405 3.2468187108 -0.1479622137 0 -3.8890030171 3.1267654516 -1.8048924747 0 -6.3030721866 1.4767146532 -0.6380999417 0 -5.8213203547 -0.0874061361 -1.3173238477 0 -5.7224933255 1.376736366 -2.3088013923 0 -1.5303355367 1.5873291065 -1.7904577549 0 -1.5102488407 2.2497742223 3.0096926304 0 0.7351072415 0.1418642974 0.8320496033 0 -0.7241615296 0.9608583672 4.7915109875 0 0.6367825284 -0.9204079321 5.6757070293 0 2.0565919133 -2.2614172234 4.1274438267 0 2.694303923 -3.2965048949 -0.5290767188 0 3.4312693786 0.4558597273 1.4129975587 0 4.1001471839 -2.5789802193 -2.454424474 0 4.8055268235 1.1856310023 -0.5075130587 0 5.1469454625 -0.3228376898 -2.4524465252