Gaussian 16 GINC-DEPAZ05 VALENTIN Optimization Deltamethrin-trans/ CONF6 water EM64L-G16RevC.01 10-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=Water) 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:-3.3073,1.1323,-1.4401;-4.1269,.4215,1.5209;3.1461,1.3204,.7797;2.3024,1.0408,-1.2712;2.0723,-3.5833,.6496;5.4554,2.0272,-1.6366;.0922,3.0027,-.1526;-.4146,1.593,-.1324;.9237,1.9074,.496;.4958,3.6011,-1.4755;-.5106,4.0042,.8007;-1.5239,1.1881,.7531;2.1474,1.3833,-.1264;-2.7663,.9582,.3469;4.3756,.7521,.379;4.3073,-.7422,.1195;4.9434,1.4672,-.7718;3.2076,-1.475,.5346;5.3807,-1.3827,-.4912;3.1583,-2.8376,.2722;5.3346,-2.7513,-.7022;4.2155,-3.4877,-.3406;.8103,-3.1284,.3501;.5345,-2.3841,-.7915;-.2068,-3.4919,1.2218;-.7762,-2.0113,-1.0542;-1.5129,-3.1164,.9408;-1.8041,-2.374,-.1952;-.3619,1.0757,-1.0854;.9502,1.94,1.5794;1.3123,4.3134,-1.3476;-.3511,4.1434,-1.8976;.8029,2.8594,-2.2088;-1.4461,4.3952,.3972;.1678,4.8468,.9425;-.7211,3.5799,1.782;-1.3067,1.0767,1.8099;5.0514,.9391,1.2179;2.3801,-1.011,1.0561;6.2542,-.8236,-.8032;6.1711,-3.2481,-1.1748;4.1655,-4.5517,-.5321;1.3204,-2.1008,-1.4796;.0224,-4.0692,2.1086;-.9887,-1.438,-1.9472;-2.3044,-3.403,1.6205;-2.8243,-2.088,-.4123; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/valentin/opt-b3lyp-pople.com-5086255/Gau-31894.inp" -scrdir="/temporal/valentin/opt-b3lyp-pople.com-5086255/" chk=/home/valentin/Almacen/Insecticides/G3/Deltamethrin-trans/gaussian/water/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization Deltamethrin-trans/ CONF6 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 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 1.8752 1.8755 1.3499 1.4125 1.205 1.3704 1.3745 1.1505 1.4982 1.5204 1.507 1.5083 1.5115 1.476 1.0856 1.4696 1.0842 1.0911 1.0907 1.0872 1.0913 1.091 1.0896 1.3271 1.0846 1.5182 1.4691 1.0933 1.3852 1.3911 1.3885 1.0825 1.3856 1.083 1.3842 1.3876 1.0816 1.0823 1.3904 1.388 1.3879 1.0823 1.3877 1.0827 1.3878 1.0823 1.388 1.082 1.0815 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 47 118.1847 119.1766 118.4267 118.7551 120.9318 115.2937 113.4674 121.3606 114.8385 118.2335 114.9012 115.6245 122.1196 114.7098 119.1444 116.3167 114.4247 110.9003 109.2177 113.3801 107.5653 108.2454 107.3125 110.2906 110.269 112.8213 107.7231 107.8736 107.6847 124.5705 117.5287 117.8999 121.9588 110.39 127.6511 114.4401 123.0726 122.4866 113.9134 111.2696 104.5695 111.2578 109.1046 106.1978 120.3392 119.5722 120.039 119.3826 121.6324 118.9844 119.7373 120.735 119.5277 120.6716 118.1384 121.1645 120.7476 119.6413 119.5961 118.8271 120.3194 120.8535 122.5601 116.6968 120.6967 119.1162 121.2072 119.674 119.4493 119.9283 120.6211 120.8031 118.94 120.2548 120.527 119.3178 120.1541 119.4053 120.3501 120.2429 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 -1 -2 183.8144 estimate D2E/DX2|estimate D2E/DX2 180.0406 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 -4.2201 175.7277 -68.6285 58.1134 172.3476 48.2801 -133.5368 32.2259 -150.2391 -141.6751 5.4854 2.7693 149.9297 -0.0065 145.7151 -142.8188 2.9028 -147.9141 93.7119 -25.8944 -77.5848 164.0412 44.4349 65.8485 -52.5255 -172.1318 -81.9829 159.167 38.7206 -150.2828 90.8671 -29.5794 64.1346 -54.7155 -175.162 135.8029 -7.7079 -6.4237 -149.9345 104.8483 -74.8004 175.9673 -3.6815 -42.0719 138.2793 132.7822 -47.2737 -157.1946 22.7495 -13.028 166.9161 -0.5835 179.0942 179.064 -1.2583 -13.2346 169.3237 -139.9826 42.5757 103.1762 -74.2655 179.2075 -0.5032 -3.3628 176.9265 178.5416 -1.3836 1.0921 -178.8331 -178.8135 3.0589 0.9049 -177.2226 1.566 -179.8425 -178.5079 0.0837 -178.6151 1.3818 -0.4415 179.5555 -1.8845 178.1186 179.5234 -0.4736 177.1828 -2.2254 -0.2561 -179.6642 -177.018 2.591 0.5659 -179.8251 -0.0994 -179.5725 179.318 -0.1551 -0.5246 179.8485 179.8691 0.2422 0.1392 -179.3812 179.6054 0.085 0.1758 179.6967 179.7995 -0.6796 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3697.2436432113 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= 1.12D-06 NBF= 782 NBsUse= 780 1.00D-06 EigRej= 8.89D-07 NBFU= 780 Berny optimization. local minimum Step number 32 out of a maximum of 250 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00114 0.00167 0.00267 0.00652 0.00755 0.01293 0.01549 0.01885 0.01945 0.02041 0.02105 0.02145 0.02218 0.02234 0.02239 0.02241 0.02247 0.02250 0.02252 0.02254 0.02261 0.02267 0.02270 0.02279 0.02290 0.02370 0.02423 0.02483 0.02962 0.03207 0.03238 0.03376 0.03895 0.04462 0.04978 0.05591 0.05606 0.05918 0.05951 0.06699 0.07519 0.07658 0.08703 0.09429 0.10290 0.10446 0.11007 0.12643 0.13882 0.15276 0.15824 0.15932 0.15986 0.15991 0.15996 0.16003 0.16006 0.16017 0.16024 0.16034 0.16048 0.16072 0.16090 0.16188 0.16200 0.16557 0.18161 0.19130 0.19796 0.20207 0.21250 0.21977 0.22081 0.22193 0.22705 0.23044 0.23413 0.23763 0.24321 0.24693 0.24849 0.25381 0.25598 0.25913 0.26436 0.26928 0.27056 0.30079 0.31397 0.31587 0.32413 0.33348 0.34474 0.34664 0.34693 0.34716 0.34784 0.34889 0.35002 0.35254 0.35437 0.35462 0.35520 0.35654 0.35664 0.35713 0.35718 0.35730 0.35765 0.35803 0.35849 0.35988 0.36383 0.36711 0.40376 0.42891 0.43245 0.43585 0.43779 0.45747 0.47323 0.47597 0.47804 0.47898 0.48018 0.48105 0.48548 0.49816 0.50333 0.56870 0.61667 0.66940 1.00480 1.34504 3.40631 -4.86430847e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 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 3.61433 3.61779 2.59313 2.71935 2.28969 2.62885 2.63658 2.18012 2.86227 2.90138 2.86222 2.86465 2.88167 2.78781 2.04804 2.77870 2.04540 2.06797 2.06731 2.05934 2.06814 2.06683 2.06157 2.51548 2.05065 2.88517 2.78176 2.06574 2.62812 2.63990 2.63038 2.04374 2.63307 2.04807 2.62567 2.63488 2.04767 2.04661 2.63653 2.63090 2.63303 2.04561 2.63541 2.04751 2.63543 2.04739 2.63569 2.04862 2.04614 2.06535 2.06914 2.05307 2.08775 2.09602 2.02072 1.98412 2.12354 1.99466 2.06725 1.99643 2.02363 2.11079 2.00884 2.08183 2.04504 1.99468 1.92443 1.90588 1.96548 1.88472 1.89319 1.88813 1.91647 1.91690 1.96567 1.88511 1.88983 1.88785 2.19550 2.04643 2.04118 2.13388 1.92019 2.22904 1.99998 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0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00000 -0.00002 -0.00002 -0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 3.61434 3.61780 2.59313 2.71932 2.28969 2.62884 2.63657 2.18013 2.86228 2.90138 2.86222 2.86466 2.88167 2.78781 2.04804 2.77871 2.04540 2.06797 2.06731 2.05934 2.06814 2.06683 2.06158 2.51548 2.05065 2.88518 2.78177 2.06574 2.62812 2.63990 2.63038 2.04374 2.63307 2.04806 2.62568 2.63488 2.04767 2.04661 2.63653 2.63090 2.63303 2.04561 2.63541 2.04751 2.63543 2.04739 2.63570 2.04862 2.04614 2.06534 2.06917 2.05305 2.08775 2.09602 2.02074 1.98412 2.12355 1.99466 2.06724 1.99643 2.02363 2.11079 2.00884 2.08185 2.04504 1.99466 1.92443 1.90588 1.96548 1.88472 1.89319 1.88812 1.91647 1.91690 1.96566 1.88511 1.88984 1.88785 2.19551 2.04642 2.04118 2.13387 1.92018 2.22906 1.99998 2.15969 2.12351 1.98334 1.93545 1.80303 1.96910 1.90598 1.85463 2.08479 2.10006 2.09754 2.08148 2.11939 2.08193 2.08841 2.10297 2.09179 2.10295 2.06084 2.11884 2.10636 2.08891 2.08767 2.07260 2.08924 2.12127 2.13249 2.03605 2.11346 2.07646 2.10348 2.10324 2.08149 2.08353 2.11817 2.10626 2.07889 2.09804 2.10131 2.08469 2.09715 2.08737 2.09898 2.09682 3.19555 3.15666 -0.06711 3.08652 -1.17301 1.06683 3.04728 0.84574 -2.33147 0.59482 -2.59868 -2.48287 0.08952 0.04780 2.62020 0.02427 2.53968 -2.46625 0.04916 -2.64713 1.56792 -0.52991 -1.43292 2.78212 0.68430 1.07028 -0.99786 -3.09569 -1.45321 2.75945 0.65423 -2.65113 1.56153 -0.54369 1.10010 -0.97043 -3.07564 2.39063 -0.13787 -0.09408 -2.62258 2.09959 -1.02869 -2.93879 0.21612 -0.46403 2.69087 2.18389 -0.94483 -2.88147 0.27299 -0.33620 2.81826 -0.01038 3.13267 3.11794 -0.02220 -0.28252 2.90178 -2.50498 0.67932 1.72005 -1.37884 3.14012 0.02847 -0.04412 3.12742 3.10738 -0.03895 0.00881 -3.13751 -3.13035 0.04806 -0.01805 -3.12283 0.02393 -3.14139 -3.11296 0.00490 -3.12147 0.03278 -0.01583 3.13841 -0.02045 3.10825 -3.13833 -0.00963 3.08967 -0.05492 0.00224 3.14085 -3.08646 0.05410 0.00383 -3.13878 -0.00582 3.13823 3.13876 -0.00038 -0.00642 -3.13959 3.13622 0.00305 0.00329 3.14060 -3.14079 -0.00348 0.00292 -3.13440 3.13602 -0.00129 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000006 0.000641 0.000168 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.596655e-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 1.9126 1.9145 1.3722 1.439 1.2117 1.3911 1.3952 1.1537 1.5146 1.5353 1.5146 1.5159 1.5249 1.4752 1.0838 1.4704 1.0824 1.0943 1.094 1.0898 1.0944 1.0937 1.0909 1.3311 1.0852 1.5268 1.472 1.0931 1.3907 1.397 1.3919 1.0815 1.3934 1.0838 1.3894 1.3943 1.0836 1.083 1.3952 1.3922 1.3933 1.0825 1.3946 1.0835 1.3946 1.0834 1.3947 1.0841 1.0828 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 47 118.3356 118.5528 117.6322 119.6192 120.093 115.779 113.6815 121.6699 114.2855 118.4445 114.3869 115.9457 120.9393 115.0979 119.28 117.1719 114.2865 110.2619 109.1986 112.6139 107.9862 108.472 108.1816 109.8059 109.8304 112.6246 108.0087 108.2794 108.1657 125.793 117.2516 116.9513 122.2622 110.0188 127.7148 114.5906 123.741 121.6683 113.6364 110.8937 103.3051 112.8217 109.2047 106.2623 119.4498 120.3244 120.1803 119.2597 121.4326 119.2857 119.6575 120.491 119.8509 120.4896 118.0773 121.4008 120.6854 119.6857 119.615 118.7509 119.7053 121.5398 122.1815 116.6575 121.0929 118.9723 120.5204 120.5071 119.2601 119.3776 121.3623 120.6795 119.1118 120.2085 120.3959 119.4444 120.1579 119.5979 120.2626 120.1391 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 -1 183.0897 -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 -3.8412 176.8463 -67.2116 61.1227 174.5939 48.453 -133.5866 34.0867 -148.8871 -142.2573 5.1293 2.7406 150.1272 1.3876 145.5118 -141.3072 2.817 -151.6634 89.8414 -30.3553 -82.0939 159.4108 39.2142 61.3274 -57.1678 -177.3645 -83.2614 158.1062 37.4862 -151.8968 89.4708 -31.1492 63.034 -55.5983 -176.2184 136.9733 -7.8978 -5.3911 -150.2622 120.2854 -58.9517 -168.3923 12.3706 -26.5984 154.1645 125.1414 -54.1237 -165.0835 15.6513 -19.2513 161.4836 -0.5948 179.4879 178.6443 -1.273 -16.1866 166.2613 -143.5251 38.9228 98.5507 -79.0013 179.9167 1.6325 -2.5276 179.1881 178.0394 -2.2314 0.5053 -179.7655 -179.3556 2.7528 -1.0341 -178.9257 1.3704 -179.9888 -178.3605 0.2802 -178.8474 1.8777 -0.9066 179.8185 -1.1717 178.0893 -179.8134 -0.5524 177.0244 -3.1472 0.1281 179.9565 -176.8409 3.1003 0.22 -179.8388 -0.3336 179.8074 179.838 -0.021 -0.368 -179.8854 179.692 0.1746 0.1884 179.9429 -179.9542 -0.1997 0.167 -179.5878 179.6809 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0622790786 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 486.0482999999997 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3.506876 2.646004 2.714655 2.157054 4.036699 3.819045 4.538248 4.657976 4.224802 5.912392 5.423007 6.814490 6.618739 5.217164 4.948918 5.565220 5.052595 5.660475 5.417219 3.093489 0.000000 5.609708 7.277395 4.104441 3.419995 8.180795 4.740826 2.152848 3.443824 3.055933 1.091077 2.834409 4.714365 3.282482 5.546495 5.004830 6.056604 4.649449 6.375011 7.052066 7.561001 8.155189 8.384536 7.649508 6.765515 8.356598 6.667098 8.271674 7.467450 3.654380 3.785724 0.000000 4.244434 6.308367 5.231416 4.130364 8.489041 6.185605 2.131381 3.102394 3.514816 1.090680 2.706605 4.139573 4.122901 4.584366 6.247078 7.045521 6.038309 7.081416 8.085164 8.109175 9.016357 9.028423 7.699365 6.679620 8.249216 6.226756 7.881057 6.891085 3.173437 4.317174 1.760201 0.000000 4.524135 6.645081 4.097524 2.536679 7.161717 4.760786 2.180272 2.719843 2.869922 1.087225 3.477494 4.120733 2.884940 4.783847 4.888904 5.538344 4.598514 5.665274 6.473138 6.645207 7.367939 7.444555 6.511631 5.438355 7.288837 5.248838 7.140916 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0.1905133 0.0844543 0.0671168 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= 788 788 788 788 788 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= 1.19D-06 NBF= 782 NBsUse= 780 1.00D-06 EigRej= 9.19D-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= 794 788 793 794 794 MxSgAt= 47 MxSgA2= 47. 1 4.17763212e-01 -2.13459733e-01 -2.06686000e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 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 -0.003191095 0.001392369 -0.015289881 -0.010030201 -0.004612198 0.010953407 -0.000863577 0.004869999 0.014985549 -0.000767168 -0.003704492 -0.014025242 0.001375510 -0.011269058 0.006452233 0.003307250 0.004001497 -0.005466449 -0.001012511 0.006667520 -0.002377150 -0.005105250 -0.006390779 -0.002683363 0.006323580 -0.003247035 0.005734312 0.000948598 0.001194065 -0.004169176 -0.001271056 0.003220602 0.003458063 0.003586769 -0.000868588 0.002648662 -0.011476996 0.004314032 0.003209783 0.007563333 0.001120677 0.002272389 0.011108725 -0.002471808 -0.002342963 0.000619564 -0.000956386 0.001547291 0.000369007 -0.000326916 0.003195640 -0.003420661 0.002572472 0.003767901 0.004557754 0.002124777 -0.001714777 0.006547051 0.003956648 -0.002874932 0.003802296 -0.002336339 -0.002408371 0.001179293 -0.005181828 -0.000685851 -0.007101751 0.003072022 -0.000517874 0.002679918 0.001336194 -0.004733885 -0.000249750 -0.002885365 0.004099977 -0.001067136 0.002517650 -0.004258161 -0.003692980 -0.001282826 0.003131080 -0.004939244 0.001232601 -0.001381447 0.000157986 0.000290005 0.000428702 0.001269738 -0.000672066 -0.001130849 0.001736135 0.001313782 0.000915780 -0.002172450 0.001227247 -0.000366319 0.001269677 -0.002453148 0.000133117 -0.001762844 0.000385225 -0.001347782 0.001619703 0.001447417 -0.000190574 -0.000379279 -0.001092207 0.000849282 -0.000726724 0.000038074 0.000427950 -0.000502241 0.000435740 0.000487020 -0.000098571 0.000442985 -0.001405766 0.000229318 0.000830356 -0.000265865 0.001109226 -0.000734068 -0.000701331 -0.001397755 -0.000592130 0.000302343 0.001033878 -0.000326096 0.000922200 0.001515736 -0.000234261 0.000228735 -0.000433434 0.000965503 -0.000792976 -0.001173286 -0.000322287 0.000956895 -0.001074086 0.000990422 0.000022672 0.015289881 0.003997832 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -6278.80176836472 -6278.80176933545 -0.000000970731 -6278.80176932791 0.000000007540 -6278.80176934949 -0.000000021573 -6278.80176934981 -0.000000000322 -6278.80176934978 0.000000000027 -6278.80176935006 -0.000000000280 -6278.80176935052 -0.000000000457 -6278.80176934988 0.000000000640 -6278.80176935 9 6.267788403979e+03 -2.227379106034e+04 6.058347964680e+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) PT576998.600S 2023-05-11T04:43:42.000 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 -0.004068 0.033486 0.151920 -0.241645 -0.018599 -0.401926 0.593601 0.582987 -0.666639 -0.571960 -0.534656 -0.423111 -0.639788 -0.255701 0.539668 0.724830 -0.036792 0.839953 -0.779924 -0.871940 -0.360969 -0.198233 -0.784263 0.213452 -0.179829 0.084488 -0.323798 0.125508 0.196201 0.215627 0.166173 0.165518 0.160927 0.168334 0.167000 0.159899 0.194717 0.268427 0.197451 0.172002 0.172432 0.166846 0.185446 0.162631 0.164982 0.167253 0.152083 -0.00000 -482.84755 -482.84564 -62.50028 -62.49835 -56.32075 -56.31887 -56.31673 -56.31658 -56.31474 -56.31466 -19.19491 -19.17251 -19.13611 -14.33560 -10.32701 -10.29380 -10.27680 -10.24710 -10.24333 -10.23636 -10.21062 -10.21000 -10.20370 -10.20185 -10.20008 -10.18666 -10.18638 -10.18388 -10.18244 -10.17982 -10.17968 -10.17845 -10.17753 -10.17353 -10.16068 -10.15901 -8.70996 -8.70798 -6.54167 -6.53985 -6.52831 -6.52796 -6.52615 -6.52600 -2.65253 -2.65067 -2.64873 -2.64849 -2.64674 -2.64664 -2.63788 -2.63787 -2.63577 -2.63577 -1.13329 -1.08671 -1.04926 -0.93542 -0.90169 -0.88084 -0.86640 -0.86130 -0.81586 -0.78984 -0.77152 -0.76433 -0.75837 -0.75528 -0.74022 -0.72839 -0.69395 -0.67672 -0.64499 -0.62667 -0.61591 -0.60925 -0.59525 -0.57846 -0.56027 -0.55890 -0.52458 -0.51844 -0.51443 -0.49807 -0.49468 -0.48876 -0.48294 -0.48118 -0.47702 -0.46607 -0.45304 -0.44754 -0.44033 -0.43774 -0.43062 -0.42900 -0.41770 -0.41240 -0.40597 -0.40491 -0.39821 -0.39443 -0.38623 -0.38360 -0.38240 -0.37827 -0.37431 -0.37168 -0.36685 -0.36220 -0.35746 -0.35226 -0.34885 -0.34078 -0.33664 -0.32218 -0.31850 -0.30942 -0.30766 -0.29629 -0.28985 -0.27183 -0.26371 -0.26280 -0.24677 -0.23388 -0.05181 -0.03685 -0.03236 -0.02759 -0.02020 -0.01682 -0.01355 -0.00826 -0.00744 0.00189 0.00700 0.01255 0.01544 0.01733 0.02549 0.02676 0.03313 0.03667 0.03866 0.04287 0.04421 0.04769 0.05259 0.05306 0.05559 0.06223 0.06463 0.06579 0.06975 0.07065 0.07213 0.07851 0.08090 0.08302 0.08674 0.09023 0.09244 0.09526 0.09688 0.09976 0.10289 0.10611 0.10761 0.10963 0.11059 0.11234 0.12115 0.12282 0.12575 0.12773 0.12934 0.13055 0.13257 0.13736 0.13941 0.14065 0.14345 0.14488 0.14692 0.15229 0.15380 0.15646 0.15932 0.15982 0.16261 0.16618 0.16954 0.17226 0.17299 0.17639 0.17841 0.18394 0.18504 0.18785 0.18991 0.19059 0.19336 0.19509 0.19952 0.20231 0.20316 0.20758 0.20916 0.21129 0.21288 0.21515 0.21710 0.21979 0.22261 0.22509 0.22776 0.23058 0.23235 0.23315 0.23593 0.23746 0.23832 0.24342 0.24582 0.24622 0.24745 0.24888 0.25145 0.25375 0.25664 0.25943 0.26161 0.26208 0.26558 0.26799 0.27013 0.27190 0.27327 0.27536 0.27677 0.27914 0.28091 0.28559 0.28776 0.29013 0.29145 0.29428 0.29652 0.29728 0.30349 0.30683 0.30744 0.31115 0.31647 0.31812 0.32135 0.32430 0.32728 0.33053 0.33627 0.33942 0.34029 0.34659 0.34888 0.35415 0.35510 0.35821 0.36077 0.36529 0.36588 0.37115 0.37389 0.38053 0.38185 0.38674 0.39526 0.39895 0.40535 0.40799 0.41254 0.41590 0.41793 0.42098 0.42599 0.43539 0.43812 0.44140 0.45071 0.46302 0.46510 0.46937 0.47392 0.47850 0.48281 0.48820 0.49024 0.50110 0.51113 0.51923 0.52466 0.52590 0.53794 0.54019 0.54499 0.55011 0.55735 0.56183 0.56594 0.57028 0.57419 0.57471 0.57798 0.58361 0.58729 0.58861 0.59096 0.59311 0.59758 0.60288 0.60834 0.61159 0.61409 0.61810 0.62241 0.62619 0.63034 0.63724 0.64487 0.64855 0.65091 0.65516 0.66334 0.66593 0.66874 0.67302 0.67662 0.67910 0.68570 0.68813 0.69220 0.69560 0.69646 0.70019 0.70375 0.70770 0.71008 0.71378 0.71626 0.72085 0.72613 0.73323 0.73702 0.73943 0.74178 0.74350 0.74818 0.75387 0.76246 0.76278 0.76836 0.76983 0.77369 0.77735 0.78027 0.78441 0.79386 0.79545 0.79844 0.80133 0.80422 0.80948 0.81224 0.81667 0.82478 0.82644 0.83271 0.84206 0.84497 0.84625 0.85473 0.86060 0.86216 0.86517 0.87542 0.88205 0.89073 0.89974 0.90317 0.91628 0.92300 0.92502 0.92697 0.93365 0.93702 0.94214 0.94780 0.95392 0.95678 0.96167 0.96941 0.97388 0.97645 0.98557 0.98802 0.99453 1.01039 1.02183 1.02246 1.03051 1.03921 1.04582 1.05268 1.05522 1.06363 1.06635 1.07813 1.08118 1.08852 1.09795 1.10230 1.10467 1.11161 1.11772 1.12509 1.13534 1.14162 1.15261 1.16120 1.17015 1.17745 1.19197 1.19839 1.20553 1.21311 1.21754 1.23931 1.26615 1.28031 1.29022 1.29536 1.31056 1.31667 1.32381 1.32844 1.33829 1.34871 1.35801 1.37002 1.38422 1.39132 1.40324 1.41595 1.42503 1.43940 1.44185 1.45920 1.46272 1.46688 1.47504 1.47644 1.49208 1.50231 1.51110 1.51853 1.52431 1.52719 1.53346 1.53808 1.54504 1.55387 1.55832 1.56751 1.56836 1.58055 1.58383 1.58691 1.59238 1.59953 1.60008 1.60915 1.61350 1.62935 1.64333 1.65149 1.65825 1.66456 1.66975 1.67180 1.67797 1.68317 1.68887 1.69318 1.70191 1.70983 1.71575 1.72142 1.72588 1.73695 1.74308 1.74614 1.75679 1.76563 1.76809 1.77002 1.78775 1.79032 1.80283 1.80689 1.81577 1.82573 1.83337 1.84332 1.85037 1.85841 1.87028 1.87785 1.88202 1.89877 1.90413 1.90937 1.91427 1.91856 1.93204 1.93552 1.94175 1.94640 1.95462 1.95878 1.96365 1.96576 1.98721 1.99005 1.99503 2.00281 2.00551 2.01032 2.01731 2.02083 2.03114 2.03577 2.03917 2.04301 2.05170 2.06035 2.07145 2.07822 2.08117 2.08435 2.08876 2.09766 2.10125 2.10445 2.11829 2.12260 2.13545 2.13952 2.14935 2.17116 2.17796 2.18232 2.19109 2.20732 2.22163 2.23274 2.24353 2.25848 2.27758 2.28856 2.29782 2.34213 2.34465 2.34571 2.35940 2.36457 2.38327 2.40618 2.41449 2.42185 2.42610 2.44959 2.46489 2.47144 2.48226 2.49397 2.50206 2.50822 2.51030 2.51973 2.53236 2.54338 2.55702 2.56976 2.57598 2.59241 2.62533 2.63301 2.63967 2.64936 2.65931 2.66460 2.67488 2.67859 2.69317 2.70211 2.71058 2.71969 2.72717 2.73445 2.74181 2.74748 2.74919 2.76164 2.76639 2.77513 2.77909 2.78405 2.78609 2.78951 2.79685 2.80386 2.81292 2.81458 2.82247 2.82606 2.83431 2.85035 2.85794 2.86124 2.87286 2.87943 2.88306 2.89137 2.90120 2.91582 2.92430 2.93829 2.94575 2.95157 2.95502 2.95838 2.98226 2.98636 2.99313 3.00963 3.02006 3.02395 3.04844 3.06563 3.07024 3.08569 3.09119 3.10119 3.10922 3.12181 3.12668 3.13078 3.14698 3.16386 3.17928 3.18429 3.20159 3.20764 3.22061 3.22455 3.25539 3.26936 3.28255 3.33398 3.35558 3.36681 3.37399 3.38655 3.40254 3.41720 3.45722 3.47814 3.52927 3.54890 3.56199 3.58215 3.61411 3.62767 3.64530 3.65364 3.67116 3.69994 3.71476 3.73803 3.76942 3.80256 3.82864 3.84191 3.84744 3.85692 3.93822 3.99210 4.00259 4.01028 4.02529 4.04076 4.08320 4.10758 4.13408 4.13859 4.14154 4.16320 4.16705 4.17594 4.18142 4.18860 4.20316 4.21149 4.22739 4.24197 4.26334 4.27108 4.31701 4.32325 4.41094 4.53061 4.55096 4.55877 4.58117 4.62563 4.84509 4.85096 5.10032 5.15514 5.15869 5.30352 5.40796 5.43906 5.65998 5.86139 5.89035 6.78051 6.80983 7.58660 7.59825 7.60309 7.65007 7.73110 7.73576 23.56028 23.58970 23.62648 23.76483 23.79900 23.86369 23.88419 23.94509 23.96574 23.96627 23.97583 23.98622 23.99743 24.01860 24.07533 24.07805 24.09420 24.10382 24.18547 24.19704 24.20853 24.32672 35.86817 48.03153 48.05791 49.93418 49.98228 50.02219 289.78017 289.79399 289.79882 289.85361 289.94463 289.954401020 .848751020 .88204 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 -0.001153 0.025787 0.129189 -0.249541 -0.033379 -0.383511 0.475912 0.446416 -0.606925 -0.560412 -0.519128 -0.476940 -0.570947 -0.036144 0.477545 0.848897 -0.056707 0.792745 -0.718692 -0.904342 -0.374223 -0.249573 -0.741005 0.257593 -0.194293 0.199519 -0.423410 0.049287 0.185421 0.217697 0.166156 0.166564 0.156948 0.165983 0.169948 0.158384 0.196295 0.269553 0.194292 0.174502 0.175153 0.169310 0.187531 0.165101 0.161106 0.169696 0.147794 -0.00000 3.32146576e-01 1.65782367e-02 -2.11813484e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8442 0.0421 -5.3838 5.4497 -192.7643 -199.7608 -185.0008 17.7475 7.7948 -11.3943 -0.2557 -7.2522 7.5078 17.7475 7.7948 -11.3943 147.1422 -13.5362 7.7570 177.1914 -104.0335 -33.0946 94.2399 -5.4370 -41.8464 63.0595 -11203.2019 -5984.5555 -1241.6763 420.0460 84.9847 268.9703 11.2841 101.9517 38.3872 -3217.9081 -2119.6386 -1175.0393 -262.2237 67.2171 6.4839 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-trans/ CONF6 water 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-trans/ CONF6 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 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-trans/gaussian/water/CONF6/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 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 1.9126 1.9145 1.3722 1.439 1.2117 1.3911 1.3952 1.1537 1.5146 1.5353 1.5146 1.5159 1.5249 1.4752 1.0838 1.4704 1.0824 1.0943 1.094 1.0898 1.0944 1.0937 1.0909 1.3311 1.0852 1.5268 1.472 1.0931 1.3907 1.397 1.3919 1.0815 1.3934 1.0838 1.3894 1.3943 1.0836 1.083 1.3952 1.3922 1.3933 1.0825 1.3946 1.0835 1.3946 1.0834 1.3947 1.0841 1.0828 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 47 118.3356 118.5528 117.6322 119.6192 120.093 115.779 113.6815 121.6699 114.2855 118.4445 114.3869 115.9457 120.9393 115.0979 119.28 117.1719 114.2865 110.2619 109.1986 112.6139 107.9862 108.472 108.1816 109.8059 109.8304 112.6246 108.0087 108.2794 108.1657 125.793 117.2516 116.9513 122.2622 110.0188 127.7148 114.5906 123.741 121.6683 113.6364 110.8937 103.3051 112.8217 109.2047 106.2623 119.4498 120.3244 120.1803 119.2597 121.4326 119.2857 119.6575 120.491 119.8509 120.4896 118.0773 121.4008 120.6854 119.6857 119.615 118.7509 119.7053 121.5398 122.1815 116.6575 121.0929 118.9723 120.5204 120.5071 119.2601 119.3776 121.3623 120.6795 119.1118 120.2085 120.3959 119.4444 120.1579 119.5979 120.2626 120.1391 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 4 4 -1 -2 183.0897 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.8648 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 -3.8412 176.8463 -67.2116 61.1227 174.5939 48.453 -133.5866 34.0867 -148.8871 -142.2573 5.1293 2.7406 150.1272 1.3876 145.5118 -141.3072 2.817 -151.6634 89.8414 -30.3553 -82.0939 159.4108 39.2142 61.3274 -57.1678 -177.3645 -83.2614 158.1062 37.4862 -151.8968 89.4708 -31.1492 63.034 -55.5983 -176.2184 136.9733 -7.8978 -5.3911 -150.2622 120.2854 -58.9517 -168.3923 12.3706 -26.5984 154.1645 125.1414 -54.1237 -165.0835 15.6513 -19.2513 161.4836 -0.5948 179.4879 178.6443 -1.273 -16.1866 166.2613 -143.5251 38.9228 98.5507 -79.0013 179.9167 1.6325 -2.5276 179.1881 178.0394 -2.2314 0.5053 -179.7655 -179.3556 2.7528 -1.0341 -178.9257 1.3704 -179.9888 -178.3605 0.2802 -178.8474 1.8777 -0.9066 179.8185 -1.1717 178.0893 -179.8134 -0.5524 177.0244 -3.1472 0.1281 179.9565 -176.8409 3.1003 0.22 -179.8388 -0.3336 179.8074 179.838 -0.021 -0.368 -179.8854 179.692 0.1746 0.1884 179.9429 -179.9542 -0.1997 0.167 -179.5878 179.6809 -0.0738 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00113 0.00146 0.00185 0.00235 0.00579 0.00745 0.01460 0.01608 0.01724 0.01748 0.01764 0.01810 0.01829 0.01885 0.01913 0.02006 0.02098 0.02171 0.02231 0.02285 0.02352 0.02371 0.02533 0.02594 0.02738 0.02761 0.02898 0.02909 0.02960 0.02985 0.03159 0.03394 0.03963 0.04091 0.04388 0.04416 0.04552 0.04636 0.05096 0.06226 0.06366 0.06422 0.06841 0.07587 0.08352 0.08824 0.09411 0.10618 0.10664 0.10798 0.10898 0.11204 0.11494 0.11620 0.11839 0.11901 0.12095 0.12139 0.12161 0.12423 0.12451 0.12620 0.12717 0.13912 0.14328 0.14794 0.15717 0.16021 0.17039 0.17417 0.17681 0.18103 0.18219 0.18633 0.18854 0.19199 0.19314 0.19514 0.20011 0.20624 0.21392 0.21885 0.22103 0.22634 0.23783 0.24601 0.25826 0.26283 0.28912 0.28984 0.29752 0.30148 0.30591 0.31929 0.32582 0.32999 0.33080 0.33414 0.33522 0.33690 0.33738 0.34054 0.34490 0.34594 0.35131 0.35314 0.35503 0.35578 0.35673 0.35790 0.35833 0.35970 0.36010 0.36040 0.36135 0.36266 0.36720 0.37089 0.38481 0.40030 0.40561 0.41462 0.43667 0.45234 0.46410 0.46472 0.46664 0.47576 0.50673 0.51112 0.60794 0.63156 0.81622 1.21107 2.61260 Angle between quadratic step and forces= 83.92 degrees. 1 2 0.00029128 0.00000005 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 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 3.61433 3.61779 2.59313 2.71935 2.28969 2.62885 2.63658 2.18012 2.86227 2.90138 2.86222 2.86465 2.88167 2.78781 2.04804 2.77870 2.04540 2.06797 2.06731 2.05934 2.06814 2.06683 2.06157 2.51548 2.05065 2.88517 2.78176 2.06574 2.62812 2.63990 2.63038 2.04374 2.63307 2.04807 2.62567 2.63488 2.04767 2.04661 2.63653 2.63090 2.63303 2.04561 2.63541 2.04751 2.63543 2.04739 2.63569 2.04862 2.04614 2.06535 2.06914 2.05307 2.08775 2.09602 2.02072 1.98412 2.12354 1.99466 2.06725 1.99643 2.02363 2.11079 2.00884 2.08183 2.04504 1.99468 1.92443 1.90588 1.96548 1.88472 1.89319 1.88813 1.91647 1.91690 1.96567 1.88511 1.88983 1.88785 2.19550 2.04643 2.04118 2.13388 1.92019 2.22904 1.99998 2.15969 2.12351 1.98333 1.93546 1.80301 1.96911 1.90598 1.85463 2.08479 2.10006 2.09754 2.08148 2.11940 2.08193 2.08842 2.10296 2.09179 2.10294 2.06084 2.11884 2.10636 2.08891 2.08768 2.07259 2.08925 2.12127 2.13247 2.03606 2.11347 2.07646 2.10348 2.10325 2.08148 2.08353 2.11817 2.10626 2.07889 2.09803 2.10131 2.08470 2.09715 2.08738 2.09898 2.09682 3.19552 3.15669 -0.06704 3.08655 -1.17306 1.06679 3.04724 0.84567 -2.33153 0.59492 -2.59857 -2.48286 0.08952 0.04783 2.62021 0.02422 2.53966 -2.46628 0.04917 -2.64703 1.56803 -0.52980 -1.43281 2.78224 0.68442 1.07037 -0.99777 -3.09559 -1.45319 2.75947 0.65426 -2.65110 1.56156 -0.54366 1.10015 -0.97037 -3.07559 2.39064 -0.13784 -0.09409 -2.62257 2.09938 -1.02890 -2.93900 0.21591 -0.46423 2.69068 2.18413 -0.94464 -2.88125 0.27317 -0.33600 2.81842 -0.01038 3.13265 3.11793 -0.02222 -0.28251 2.90181 -2.50499 0.67933 1.72003 -1.37883 3.14014 0.02849 -0.04412 3.12742 3.10737 -0.03895 0.00882 -3.13750 -3.13035 0.04805 -0.01805 -3.12284 0.02392 -3.14140 -3.11298 0.00489 -3.12148 0.03277 -0.01582 3.13843 -0.02045 3.10824 -3.13834 -0.00964 3.08966 -0.05493 0.00224 3.14083 -3.08646 0.05411 0.00384 -3.13878 -0.00582 3.13823 3.13876 -0.00037 -0.00642 -3.13959 3.13622 0.00305 0.00329 3.14060 -3.14079 -0.00349 0.00291 -3.13440 3.13602 -0.00129 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00004 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00004 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00002 -0.00002 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00002 -0.00002 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 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0.00001 -0.00001 0.00000 0.00000 -0.00015 -0.00013 0.00012 0.00010 0.00012 0.00024 0.00022 -0.00039 -0.00037 -0.00000 -0.00002 -0.00000 -0.00002 0.00012 0.00006 0.00007 0.00001 -0.00036 -0.00036 -0.00036 -0.00041 -0.00041 -0.00041 -0.00036 -0.00037 -0.00036 -0.00024 -0.00025 -0.00025 -0.00024 -0.00024 -0.00024 -0.00027 -0.00027 -0.00027 -0.00002 -0.00002 -0.00001 -0.00000 0.00007 0.00006 0.00008 0.00007 0.00008 0.00007 -0.00037 -0.00035 -0.00034 -0.00032 -0.00033 -0.00031 0.00006 0.00006 0.00007 0.00007 -0.00003 -0.00006 -0.00003 -0.00007 0.00002 -0.00002 -0.00005 -0.00005 -0.00002 -0.00001 0.00005 0.00003 0.00001 -0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00000 -0.00000 0.00002 0.00002 0.00003 0.00002 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00003 0.00004 0.00001 0.00002 -0.00004 -0.00003 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 3.61436 3.61779 2.59319 2.71927 2.28968 2.62884 2.63657 2.18013 2.86229 2.90139 2.86223 2.86465 2.88164 2.78782 2.04804 2.77870 2.04540 2.06798 2.06731 2.05934 2.06814 2.06683 2.06157 2.51548 2.05065 2.88521 2.78178 2.06574 2.62812 2.63990 2.63037 2.04374 2.63308 2.04806 2.62568 2.63488 2.04767 2.04661 2.63654 2.63091 2.63304 2.04561 2.63541 2.04751 2.63542 2.04740 2.63570 2.04862 2.04614 2.06534 2.06919 2.05302 2.08778 2.09601 2.02074 1.98414 2.12355 1.99466 2.06724 1.99644 2.02362 2.11080 2.00883 2.08187 2.04504 1.99464 1.92443 1.90588 1.96548 1.88472 1.89320 1.88812 1.91646 1.91690 1.96565 1.88512 1.88984 1.88786 2.19549 2.04644 2.04118 2.13385 1.92018 2.22908 1.99998 2.15968 2.12352 1.98335 1.93547 1.80305 1.96907 1.90596 1.85462 2.08479 2.10006 2.09754 2.08148 2.11940 2.08192 2.08841 2.10297 2.09179 2.10294 2.06084 2.11884 2.10636 2.08891 2.08767 2.07260 2.08924 2.12128 2.13253 2.03601 2.11346 2.07646 2.10348 2.10324 2.08149 2.08352 2.11818 2.10626 2.07888 2.09804 2.10131 2.08469 2.09715 2.08737 2.09899 2.09682 3.19552 3.15669 -0.06719 3.08642 -1.17294 1.06690 3.04735 0.84591 -2.33131 0.59453 -2.59894 -2.48286 0.08951 0.04783 2.62020 0.02434 2.53972 -2.46621 0.04918 -2.64738 1.56766 -0.53016 -1.43322 2.78183 0.68400 1.07001 -0.99813 -3.09596 -1.45343 2.75923 0.65401 -2.65133 1.56132 -0.54390 1.09988 -0.97064 -3.07586 2.39062 -0.13786 -0.09410 -2.62257 2.09945 -1.02884 -2.93892 0.21598 -0.46415 2.69075 2.18376 -0.94499 -2.88159 0.27285 -0.33633 2.81811 -0.01032 3.13272 3.11800 -0.02215 -0.28254 2.90175 -2.50502 0.67927 1.72005 -1.37885 3.14008 0.02844 -0.04414 3.12741 3.10742 -0.03892 0.00883 -3.13751 -3.13036 0.04806 -0.01807 -3.12284 0.02392 -3.14140 -3.11296 0.00491 -3.12144 0.03279 -0.01582 3.13842 -0.02046 3.10825 -3.13834 -0.00963 3.08969 -0.05489 0.00225 3.14085 -3.08649 0.05408 0.00383 -3.13879 -0.00582 3.13823 3.13876 -0.00038 -0.00642 -3.13958 3.13622 0.00305 0.00328 3.14059 -3.14080 -0.00348 0.00292 -3.13440 3.13603 -0.00129 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000006 0.001384 0.000291 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.583099e-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 1.9126 1.9145 1.3722 1.439 1.2117 1.3911 1.3952 1.1537 1.5146 1.5353 1.5146 1.5159 1.5249 1.4752 1.0838 1.4704 1.0824 1.0943 1.094 1.0898 1.0944 1.0937 1.0909 1.3311 1.0852 1.5268 1.472 1.0931 1.3907 1.397 1.3919 1.0815 1.3934 1.0838 1.3894 1.3943 1.0836 1.083 1.3952 1.3922 1.3933 1.0825 1.3946 1.0835 1.3946 1.0834 1.3947 1.0841 1.0828 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 47 118.3356 118.5528 117.6322 119.6192 120.093 115.779 113.6815 121.6699 114.2855 118.4445 114.3869 115.9457 120.9393 115.0979 119.28 117.1719 114.2865 110.2619 109.1986 112.6139 107.9862 108.472 108.1816 109.8059 109.8304 112.6246 108.0087 108.2794 108.1657 125.793 117.2516 116.9513 122.2622 110.0188 127.7148 114.5906 123.741 121.6683 113.6364 110.8937 103.3051 112.8217 109.2047 106.2623 119.4498 120.3244 120.1803 119.2597 121.4326 119.2857 119.6575 120.491 119.8509 120.4896 118.0773 121.4008 120.6854 119.6857 119.615 118.7509 119.7053 121.5398 122.1815 116.6575 121.0929 118.9723 120.5204 120.5071 119.2601 119.3776 121.3623 120.6795 119.1118 120.2085 120.3959 119.4444 120.1579 119.5979 120.2626 120.1391 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 -1 183.0897 -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 -3.8412 176.8463 -67.2116 61.1227 174.5939 48.453 -133.5866 34.0867 -148.8871 -142.2573 5.1293 2.7406 150.1272 1.3876 145.5118 -141.3072 2.817 -151.6634 89.8414 -30.3553 -82.0939 159.4108 39.2142 61.3274 -57.1678 -177.3645 -83.2614 158.1062 37.4862 -151.8968 89.4708 -31.1492 63.034 -55.5983 -176.2184 136.9733 -7.8978 -5.3911 -150.2622 120.2854 -58.9517 -168.3923 12.3706 -26.5984 154.1645 125.1414 -54.1237 -165.0835 15.6513 -19.2513 161.4836 -0.5948 179.4879 178.6443 -1.273 -16.1866 166.2613 -143.5251 38.9228 98.5507 -79.0013 179.9167 1.6325 -2.5276 179.1881 178.0394 -2.2314 0.5053 -179.7655 -179.3556 2.7528 -1.0341 -178.9257 1.3704 -179.9888 -178.3605 0.2802 -178.8474 1.8777 -0.9066 179.8185 -1.1717 178.0893 -179.8134 -0.5524 177.0244 -3.1472 0.1281 179.9565 -176.8409 3.1003 0.22 -179.8388 -0.3336 179.8074 179.838 -0.021 -0.368 -179.8854 179.692 0.1746 0.1884 179.9429 -179.9542 -0.1997 0.167 -179.5878 179.6809 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 814 A 782 A 782 1276 814 126 126 3668.9015192305 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 -0.0621960746 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 3.220354 0.000000 6.832641 7.436628 0.000000 5.474363 7.001843 2.264095 0.000000 7.338562 7.550364 5.031948 5.040515 0.000000 8.774993 10.265376 3.425678 3.425897 7.047628 0.000000 4.389853 5.328500 3.577920 3.190527 7.045468 5.598936 0.000000 3.280053 4.268494 3.736335 2.996504 5.993618 6.094499 1.514649 0.000000 4.789437 5.390723 2.329510 2.410400 5.646623 5.035561 1.535345 1.524916 0.000000 4.873886 6.490059 4.076256 3.166155 7.789788 5.070321 1.514620 2.591570 2.642604 0.000000 5.065366 5.320260 4.495778 4.620485 8.111447 6.668705 1.515910 2.619491 2.584508 2.537019 0.000000 2.873725 2.848308 4.754649 4.319671 6.196941 7.465294 2.610906 1.475248 2.577741 3.871907 3.039663 0.000000 5.572864 6.566343 1.372223 1.211651 5.046477 3.744525 2.615501 2.584727 1.470426 3.051331 3.853245 3.800431 0.000000 1.912622 1.914451 5.976321 5.242583 6.718054 8.529520 3.678025 2.499062 3.831564 4.711247 4.047621 1.331135 4.930423 0.000000 7.877289 8.680537 1.439017 2.713896 4.936504 2.624711 4.862160 4.969687 3.681575 5.084025 5.864941 6.042735 2.414176 7.193440 0.000000 7.899610 8.727688 2.482640 3.042267 3.678655 3.521077 5.677469 5.386306 4.352905 5.975451 6.816344 6.321666 3.067522 7.319840 1.526764 0.000000 8.259593 9.488825 2.397624 2.816757 6.056279 1.153672 5.103306 5.449512 4.278006 4.882195 6.176837 6.728465 2.930117 7.836759 1.472044 2.498268 0.000000 7.213035 7.758368 2.812143 3.249153 2.416127 4.756063 5.568794 4.951902 4.118952 6.141406 6.675948 5.622068 3.138953 6.521416 2.520534 1.390742 3.699568 0.000000 8.922186 9.957611 3.764437 3.990566 4.164816 3.655401 6.894718 6.610518 5.656129 7.002868 8.095940 7.595391 4.287235 8.521543 2.536981 1.396974 2.933648 2.416425 0.000000 7.637794 8.182743 4.195806 4.270361 1.391128 5.794339 6.694852 5.868126 5.278247 7.257189 7.845578 6.383250 4.368418 7.085170 3.799106 2.400831 4.831505 1.391935 2.773891 0.000000 9.282986 10.290336 4.887078 4.879523 3.656720 4.956120 7.841439 7.330676 6.553308 8.016368 9.088307 8.177675 5.264582 8.965155 3.815301 2.412319 4.291961 2.785619 1.393359 2.395496 0.000000 8.689677 9.477098 5.073082 5.003154 2.384381 5.898999 7.761291 7.012459 6.402183 8.134638 8.985871 7.646228 5.307216 8.318110 4.322904 2.796345 5.091059 2.425565 2.422495 1.389444 1.394321 0.000000 6.060864 6.248940 5.031762 4.733482 1.395218 7.333850 6.313463 5.079865 5.041809 7.140630 7.357967 5.101487 4.725565 5.463860 5.285995 4.266663 6.362374 2.937989 4.997870 2.395261 4.695563 3.525789 0.000000 5.030355 5.870783 4.806328 3.910145 2.442685 6.816540 5.579268 4.289782 4.501974 6.223380 6.778084 4.504044 4.156284 4.776661 5.137390 4.253916 5.969835 3.153462 4.989451 2.890590 4.836633 3.886981 1.395190 0.000000 6.135097 5.658322 5.846071 5.762971 2.372310 8.495837 6.765804 5.459317 5.552806 7.791780 7.599699 5.095909 5.562098 5.303931 6.296691 5.414695 7.477645 4.034000 6.242721 3.585032 5.951747 4.729611 1.392210 2.427141 0.000000 3.813866 4.743944 5.456007 4.359476 3.697217 7.597774 5.310495 3.855562 4.521965 6.010976 6.418458 3.779551 4.562763 3.715427 6.054020 5.404843 6.810412 4.353072 6.243613 4.260180 6.188732 5.277516 2.402335 1.393339 2.789208 0.000000 5.179394 4.484896 6.391737 6.071925 3.654268 9.129919 6.544906 5.124000 5.569722 7.619108 7.282309 4.470932 5.870493 4.373809 7.063915 6.357746 8.161272 5.028510 7.281367 4.758955 7.091176 5.923507 2.404402 2.794460 1.394601 2.410745 0.000000 3.908401 3.915859 6.220077 5.459528 4.173919 8.729044 5.836051 4.335525 5.084095 6.766070 6.689629 3.761110 5.425659 3.458034 6.960915 6.358252 7.867717 5.164751 7.286825 5.035071 7.197386 6.156255 2.780818 2.422656 2.420453 1.394608 1.394749 0.000000 2.906260 4.657062 4.031672 2.653174 5.821412 5.932693 2.195224 1.083775 2.205606 2.688264 3.508877 2.179442 2.709793 2.770465 5.051652 5.287418 5.377939 4.885582 6.372940 5.662509 7.001409 6.691793 4.885087 3.853919 5.435418 3.378322 5.104662 4.124238 0.000000 5.372211 5.329684 2.433894 3.277818 5.659387 5.570558 2.222297 2.237048 1.082377 3.518450 2.682089 2.746628 2.154740 4.071688 3.857860 4.554894 4.702296 4.206514 5.931821 5.387552 6.817253 6.597584 5.113314 4.853907 5.431904 4.922566 5.497582 5.253657 3.104303 0.000000 5.959363 7.398215 4.022777 3.518712 8.291445 4.622438 2.153982 3.466887 3.088245 1.094325 2.806403 4.731874 3.301454 5.682126 4.931088 6.039505 4.560165 6.408739 7.019839 7.623360 8.159897 8.433924 7.786801 6.959986 8.484886 6.897585 8.430278 7.673596 3.671251 3.809354 0.000000 4.660608 6.452367 5.155080 4.123989 8.636719 6.027758 2.140235 3.082291 3.520408 1.093971 2.757867 4.132551 4.088837 4.732258 6.173197 7.022991 5.926514 7.131395 8.028237 8.187998 8.998216 9.074621 7.877032 6.883318 8.452364 6.481503 8.123742 7.161758 3.116125 4.341203 1.770214 0.000000 4.780750 6.767629 3.951804 2.491287 7.288041 4.563238 2.179678 2.726205 2.831024 1.089757 3.491963 4.139494 2.789113 4.888655 4.746983 5.461851 4.429399 5.674771 6.365193 6.694140 7.310893 7.460993 6.683363 5.657578 7.480119 5.532265 7.379823 6.466550 2.412010 3.861062 1.772234 1.768707 0.000000 4.799293 5.179120 5.502268 5.332028 8.888574 7.468893 2.149418 3.069326 3.465311 2.813248 1.094413 3.292209 4.722417 3.990471 6.846573 7.752546 7.065299 7.580082 9.004147 8.689246 9.961951 9.827814 8.025905 7.344985 8.213664 6.806612 7.736594 7.019882 3.819598 3.673453 3.205700 2.588309 3.796409 0.000000 6.105683 6.377608 4.515532 4.925214 8.661693 6.399480 2.149211 3.500345 3.077341 2.756159 1.093721 4.076811 4.112478 5.134106 5.807279 6.949310 5.995723 6.995748 8.189879 8.258553 9.294989 9.334764 8.044467 7.513154 8.359194 7.294450 8.164786 7.637523 4.327588 3.092104 2.579008 3.053135 3.776665 1.770336 0.000000 5.196262 4.796496 4.595619 5.030125 7.844413 7.210063 2.181858 2.801489 2.705495 3.492429 1.090938 2.763938 4.110157 3.820036 6.025067 6.887937 6.574011 6.582652 8.235204 7.712608 9.162077 8.940333 7.071435 6.666943 7.139021 6.297275 6.799359 6.369437 3.843067 2.400972 3.789595 3.779766 4.339851 1.771113 1.769282 0.000000 3.855679 2.904655 4.737359 4.812398 6.250087 7.752782 2.994655 2.195450 2.735555 4.441167 3.040038 1.085157 4.056249 2.063702 6.086215 6.424119 6.928844 5.675097 7.765720 6.485530 8.373012 7.815151 5.237501 4.917078 5.058062 4.342091 4.507839 4.117025 3.091472 2.460296 5.138304 4.786660 4.841088 3.447397 3.987561 2.393728 0.000000 8.758011 9.287502 1.997440 3.753900 5.425319 3.091373 5.504125 5.728269 4.319370 5.815007 6.300866 6.700181 3.260867 7.912825 1.093145 2.150342 2.064732 3.083758 2.959983 4.311947 4.219667 4.784135 5.911096 5.962737 6.812664 6.910394 7.657148 7.704407 5.950596 4.258555 5.530952 6.907911 5.616849 7.339434 6.114891 6.367545 6.588554 0.000000 6.558357 6.825858 2.454076 3.121174 2.639267 5.129437 4.853475 4.180627 3.345847 5.644036 5.848153 4.707413 2.690602 5.661333 2.735969 2.161611 4.029581 1.081502 3.405617 2.140068 3.866852 3.395395 2.735633 2.972957 3.584249 3.943836 4.426214 4.580889 4.289928 3.288101 5.971162 6.605760 5.327542 6.756701 6.232272 5.649137 4.660249 3.256904 0.000000 9.591372 10.766053 4.130465 4.378191 5.248453 3.104856 7.265374 7.175310 6.149115 7.195484 8.445693 8.275964 4.721813 9.247998 2.745077 2.159301 2.654023 3.400681 1.083790 3.857563 2.149267 3.401094 6.054685 5.956586 7.304861 7.157540 8.309737 8.250301 6.934213 6.468174 7.070947 8.220274 6.554418 9.351929 8.419039 8.679156 8.464983 3.030210 4.307782 0.000000 10.183299 11.309202 5.854853 5.759146 4.528667 5.431216 8.805926 8.325564 7.566256 8.876494 10.078914 9.209091 6.233684 9.966073 4.682471 3.393573 4.943831 3.869189 2.147333 3.378842 1.083579 2.147443 5.610925 5.731257 6.862145 7.075284 8.014653 8.112339 7.938642 7.865062 8.983452 9.843348 8.119305 10.940512 10.254356 10.194751 9.436976 5.019925 4.950406 2.469449 0.000000 9.182765 9.940974 6.119374 5.932407 2.596989 6.906380 8.661547 7.803430 7.315719 9.050836 9.896467 8.335937 6.284067 8.889482 5.405652 3.879076 6.144199 3.400194 3.411412 2.143561 2.167228 1.083020 3.770150 4.234543 4.863796 5.587909 6.076257 6.385831 7.429504 7.507528 9.409825 9.951368 8.344546 10.703919 10.302457 9.819710 8.522123 5.848821 4.276859 4.305083 2.496398 0.000000 5.379304 6.651626 4.519474 3.337168 2.700089 6.031373 5.550861 4.424423 4.507007 5.955541 6.886153 4.961588 3.850082 5.335051 4.635091 3.693128 5.276659 2.862221 4.264667 2.646717 4.142219 3.398633 2.156924 1.082491 3.407453 2.155114 3.876948 3.404654 3.837605 5.018826 6.625567 6.663075 5.246873 7.475901 7.530839 6.926605 5.466791 5.550586 2.977804 5.163727 4.986717 3.840973 0.000000 7.133259 6.329368 6.317437 6.539963 2.568288 9.038012 7.532191 6.306435 6.243373 8.622810 8.267221 5.893331 6.238863 6.162006 6.691652 5.773585 7.971445 4.388971 6.549270 3.851207 6.183787 4.922270 2.142940 3.401023 1.083495 3.872538 2.166036 3.409888 6.382847 5.973001 9.248446 9.327152 8.358977 8.936664 8.970794 7.716408 5.694636 7.059492 3.982783 7.620429 7.059124 4.971230 4.291496 0.000000 3.129902 4.801708 5.672985 4.198019 4.577344 7.496283 5.053719 3.638924 4.535802 5.544031 6.240022 3.734632 4.585768 3.529630 6.292483 5.769272 6.839055 4.911489 6.563895 4.934088 6.597004 5.839952 3.381875 2.141050 3.872619 1.083432 3.395299 2.153888 2.923629 5.132769 6.498472 5.893980 4.990777 6.504218 7.134043 6.280473 4.521182 7.237013 4.555416 7.381362 7.436646 6.188027 2.470005 4.955897 0.000000 5.626289 4.332042 7.204481 7.030599 4.516635 10.091121 7.181202 5.788125 6.275068 8.351312 7.743898 4.906856 6.731287 4.681682 7.948291 7.296921 9.098434 5.950355 8.251712 5.689170 8.055072 6.856539 3.385456 3.878531 2.146288 3.395546 1.084084 2.154020 5.883386 6.081210 9.167140 8.799149 8.208288 8.145048 8.648873 7.148658 4.797577 8.469275 5.285159 9.286157 8.976481 6.961703 4.961017 2.491489 4.295091 0.000000 3.330679 3.203687 6.931689 6.070608 5.256509 9.438096 5.995818 4.497355 5.492501 6.921075 6.725675 3.698506 6.030124 3.025556 7.784467 7.297069 8.625415 6.153905 8.259482 6.096658 8.220063 7.211216 3.863586 3.403077 3.401105 2.153913 2.152734 1.082773 4.301778 5.684713 7.895973 7.159014 6.697986 6.893760 7.744660 6.405798 4.125790 8.544957 5.514316 9.190569 9.130291 7.437421 4.298677 4.306780 2.485416 2.483038 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:3.3773,.366,1.7754;4.4455,-.6959,-1.071;-2.5862,1.7159,-1.2741;-1.8844,1.5788,.8741;-2.6319,-3.2398,-.4024;-4.8052,3.3648,.7488;.6519,2.9935,-.447;.9532,1.5531,-.0883;-.2907,1.8735,-.9101;.2336,3.9236,.6728;1.4509,3.6764,-1.5394;2.0495,.807,-.7347;-1.6183,1.7028,-.3015;3.0934,.263,-.1132;-3.9524,1.4926,-.8812;-4.2195,.0785,-.3715;-4.4055,2.5327,.0568;-3.297,-.9286,-.6341;-5.4043,-.2142,.3083;-3.5437,-2.2161,-.166;-5.6523,-1.5184,.7314;-4.7175,-2.5287,.5084;-1.2833,-3.0077,-.1301;-.8674,-2.1964,.926;-.3605,-3.6789,-.9278;.4966,-2.0605,1.176;1.001,-3.5386,-.6604;1.4343,-2.7291,.3894;.7531,1.3002,.9464;-.2544,1.6513,-1.9688;-.41,4.7188,.2845;1.124,4.3901,1.1044;-.2996,3.4062,1.4701;2.3907,4.0577,-1.1282;.8866,4.525,-1.9365;1.6865,3.007,-2.3679;2.0095,.7008,-1.8139;-4.5099,1.6522,-1.8079;-2.3795,-.7273,-1.1701;-6.1284,.566,.5122;-6.5712,-1.7459,1.2587;-4.8824,-3.5403,.8582;-1.5929,-1.6783,1.5399;-.7142,-4.2997,-1.7423;.8222,-1.4286,1.9936;1.7222,-4.0584,-1.2809;2.4927,-2.6179,.5891; 0.1905133 0.0844543 0.0671168 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= 1.19D-06 NBF= 782 NBsUse= 780 1.00D-06 EigRej= 9.19D-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= 794 788 793 794 794 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -6278.80176935039 -6278.80176935 1 6.267788403288e+03 -2.227379105970e+04 6.058347964731e+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= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 14539 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= 3.76D+02 6.22D+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= 5.50D+01 9.03D-01. 141 vectors produced by pass 2 Test12= 8.24D-14 1.00D-09 XBig12= 7.75D-01 6.33D-02. 141 vectors produced by pass 3 Test12= 8.24D-14 1.00D-09 XBig12= 9.29D-03 1.09D-02. 141 vectors produced by pass 4 Test12= 8.24D-14 1.00D-09 XBig12= 4.26D-05 3.98D-04. 133 vectors produced by pass 5 Test12= 8.24D-14 1.00D-09 XBig12= 7.22D-08 1.82D-05. 63 vectors produced by pass 6 Test12= 8.24D-14 1.00D-09 XBig12= 1.20D-10 5.95D-07. 3 vectors produced by pass 7 Test12= 8.24D-14 1.00D-09 XBig12= 1.97D-13 2.62D-08. 1 vectors produced by pass 8 Test12= 8.24D-14 1.00D-09 XBig12= 3.83D-16 1.19D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 905 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 436.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 507.843 -45.295 422.344 -22.744 23.442 380.668 526.909 -48.018 448.698 -23.920 33.465 436.912 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT220711.400S 2023-05-11T07:17:07.000 -482.84755 -482.84564 -62.50028 -62.49835 -56.32075 -56.31887 -56.31673 -56.31658 -56.31474 -56.31466 -19.19491 -19.17251 -19.13611 -14.33560 -10.32701 -10.29380 -10.27680 -10.24710 -10.24333 -10.23636 -10.21062 -10.21000 -10.20370 -10.20185 -10.20008 -10.18666 -10.18638 -10.18388 -10.18244 -10.17982 -10.17968 -10.17845 -10.17753 -10.17353 -10.16068 -10.15901 -8.70996 -8.70798 -6.54167 -6.53985 -6.52831 -6.52796 -6.52615 -6.52600 -2.65253 -2.65067 -2.64873 -2.64849 -2.64674 -2.64664 -2.63788 -2.63787 -2.63577 -2.63577 -1.13329 -1.08671 -1.04926 -0.93542 -0.90169 -0.88084 -0.86640 -0.86130 -0.81586 -0.78984 -0.77152 -0.76433 -0.75837 -0.75528 -0.74022 -0.72839 -0.69395 -0.67672 -0.64499 -0.62667 -0.61591 -0.60925 -0.59525 -0.57846 -0.56027 -0.55890 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2.35940 2.36457 2.38327 2.40618 2.41449 2.42185 2.42610 2.44959 2.46489 2.47144 2.48226 2.49397 2.50206 2.50822 2.51030 2.51973 2.53236 2.54338 2.55702 2.56976 2.57598 2.59241 2.62533 2.63301 2.63967 2.64936 2.65931 2.66460 2.67488 2.67859 2.69317 2.70211 2.71058 2.71969 2.72717 2.73445 2.74181 2.74748 2.74919 2.76164 2.76639 2.77513 2.77909 2.78405 2.78609 2.78951 2.79685 2.80386 2.81292 2.81458 2.82247 2.82606 2.83431 2.85035 2.85794 2.86124 2.87286 2.87943 2.88306 2.89137 2.90120 2.91582 2.92430 2.93829 2.94575 2.95157 2.95502 2.95838 2.98226 2.98636 2.99313 3.00963 3.02006 3.02395 3.04844 3.06563 3.07024 3.08569 3.09119 3.10119 3.10922 3.12181 3.12668 3.13078 3.14698 3.16386 3.17928 3.18429 3.20159 3.20764 3.22061 3.22455 3.25539 3.26936 3.28255 3.33398 3.35558 3.36681 3.37399 3.38655 3.40254 3.41720 3.45722 3.47814 3.52927 3.54890 3.56199 3.58215 3.61411 3.62767 3.64530 3.65364 3.67116 3.69994 3.71476 3.73803 3.76942 3.80256 3.82864 3.84191 3.84744 3.85692 3.93822 3.99210 4.00259 4.01028 4.02529 4.04076 4.08320 4.10758 4.13408 4.13859 4.14154 4.16320 4.16705 4.17594 4.18142 4.18860 4.20316 4.21149 4.22739 4.24197 4.26334 4.27108 4.31701 4.32325 4.41094 4.53061 4.55096 4.55877 4.58117 4.62563 4.84509 4.85096 5.10032 5.15514 5.15869 5.30352 5.40796 5.43906 5.65998 5.86139 5.89035 6.78051 6.80983 7.58660 7.59825 7.60309 7.65007 7.73110 7.73576 23.56028 23.58970 23.62648 23.76483 23.79900 23.86369 23.88419 23.94509 23.96574 23.96627 23.97583 23.98622 23.99743 24.01860 24.07533 24.07805 24.09420 24.10382 24.18547 24.19704 24.20853 24.32672 35.86817 48.03153 48.05791 49.93418 49.98228 50.02219 289.78017 289.79399 289.79882 289.85361 289.94463 289.954401020 .848751020 .88204 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 -0.001153 0.025787 0.129189 -0.249541 -0.033379 -0.383511 0.475912 0.446416 -0.606925 -0.560412 -0.519128 -0.476940 -0.570947 -0.036143 0.477545 0.848897 -0.056707 0.792745 -0.718692 -0.904342 -0.374223 -0.249573 -0.741005 0.257593 -0.194293 0.199519 -0.423410 0.049287 0.185421 0.217697 0.166156 0.166564 0.156948 0.165983 0.169948 0.158384 0.196295 0.269553 0.194292 0.174502 0.175153 0.169310 0.187531 0.165101 0.161106 0.169696 0.147794 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 -0.001153 0.025787 0.129189 -0.249541 -0.033379 -0.383511 0.475912 0.631837 -0.389229 -0.070743 -0.024814 -0.280645 -0.570947 -0.036143 0.747098 0.848897 -0.056707 0.987038 -0.544190 -0.904342 -0.199070 -0.080263 -0.741005 0.445124 -0.029192 0.360625 -0.253714 0.197081 -0.00000 3.32146901e-01 1.65781239e-02 -2.11813463e+00 5.07842956e+02 -4.52951833e+01 4.22344310e+02 -2.27441815e+01 2.34424326e+01 3.80667760e+02 -3.6859 -0.0069 -0.0037 0.0031 5.3723 6.1662 17.4719 21.5697 26.3569 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 16.9989 21.5192 26.3028 32.8334 41.9809 45.5638 56.8936 63.3492 73.3088 87.7493 102.7711 111.4152 137.7854 149.2726 163.2255 179.2017 186.0841 211.4468 216.7118 230.9593 240.0158 252.0324 270.0575 289.0221 303.0134 321.0071 348.5897 359.5773 390.7844 401.8696 419.2065 424.5609 434.2201 448.0769 451.4396 473.2884 503.0239 530.5128 539.7940 561.0629 582.4284 608.4602 624.4178 634.7972 661.9674 681.3682 702.5458 707.6388 728.0383 737.6615 771.5566 777.3392 799.0240 825.3267 839.2122 840.5547 855.6947 888.3993 894.3252 915.0342 918.7666 926.2327 946.4348 952.6329 983.9444 988.3645 991.8501 1000.3149 1007.4801 1008.9523 1013.6345 1015.5739 1018.5174 1044.6042 1045.7356 1067.3233 1101.1171 1103.1854 1110.6457 1124.1668 1151.5602 1161.4479 1175.0784 1178.8511 1193.1514 1195.7752 1235.0813 1250.5060 1270.0207 1298.5011 1305.3159 1308.8387 1311.5885 1329.6418 1349.2551 1351.3057 1365.4485 1376.3735 1412.5075 1419.9785 1448.4493 1465.9221 1473.0489 1478.1315 1481.9997 1489.0340 1497.2088 1514.9976 1519.1335 1622.0124 1625.5450 1639.0959 1642.9816 1653.6004 1728.8677 2318.2433 3025.6786 3029.2144 3081.0199 3082.6769 3085.8431 3115.1685 3123.7341 3159.1826 3169.0687 3175.2331 3179.8326 3183.9006 3185.4987 3191.8147 3193.1397 3199.2862 3203.5063 3204.9934 3210.5044 5.4765 9.1352 5.4356 12.2885 4.5662 6.8590 7.6947 6.2861 6.4756 5.5542 7.0238 8.9518 9.0748 4.3089 3.1507 3.9340 5.8338 1.4036 4.8603 2.2614 3.5274 4.0085 4.2553 3.2849 7.2771 5.1931 3.8292 5.6126 3.4729 4.0168 4.5776 3.0012 4.1377 4.2118 3.4934 6.1016 3.4246 3.8050 4.4306 4.7315 7.8024 6.8778 5.8316 6.2361 4.4357 6.2300 2.5216 2.1198 4.5615 3.9400 2.4072 2.3850 3.1114 2.7193 4.5583 1.2510 4.0234 3.6661 1.7197 1.7783 1.4264 1.5812 3.0971 3.5084 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Gaussian 16 11-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=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 486.0482999999997 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oldchk=/home/valentin/Almacen/Insecticides/G3/Deltamethrin-trans/gaussian/water #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Deltamethrin-trans/ CONF6 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 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 3668.9015192305 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 -0.0621960746 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.220354 0.000000 6.832641 7.436628 0.000000 5.474363 7.001843 2.264095 0.000000 7.338562 7.550364 5.031948 5.040515 0.000000 8.774993 10.265376 3.425678 3.425897 7.047628 0.000000 4.389853 5.328500 3.577920 3.190527 7.045468 5.598936 0.000000 3.280053 4.268494 3.736335 2.996504 5.993618 6.094499 1.514649 0.000000 4.789437 5.390723 2.329510 2.410400 5.646623 5.035561 1.535345 1.524916 0.000000 4.873886 6.490059 4.076256 3.166155 7.789788 5.070321 1.514620 2.591570 2.642604 0.000000 5.065366 5.320260 4.495778 4.620485 8.111447 6.668705 1.515910 2.619491 2.584508 2.537019 0.000000 2.873725 2.848308 4.754649 4.319671 6.196941 7.465294 2.610906 1.475248 2.577741 3.871907 3.039663 0.000000 5.572864 6.566343 1.372223 1.211651 5.046477 3.744525 2.615501 2.584727 1.470426 3.051331 3.853245 3.800431 0.000000 1.912622 1.914451 5.976321 5.242583 6.718054 8.529520 3.678025 2.499062 3.831564 4.711247 4.047621 1.331135 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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:3.3773,.366,1.7754;4.4455,-.6959,-1.071;-2.5862,1.7159,-1.2741;-1.8844,1.5788,.8741;-2.6319,-3.2398,-.4024;-4.8052,3.3648,.7488;.6519,2.9935,-.447;.9532,1.5531,-.0883;-.2907,1.8735,-.9101;.2336,3.9236,.6728;1.4509,3.6764,-1.5394;2.0495,.807,-.7347;-1.6183,1.7028,-.3015;3.0934,.263,-.1132;-3.9524,1.4926,-.8812;-4.2195,.0785,-.3715;-4.4055,2.5327,.0568;-3.297,-.9286,-.6341;-5.4043,-.2142,.3083;-3.5437,-2.2161,-.166;-5.6523,-1.5184,.7314;-4.7175,-2.5287,.5084;-1.2833,-3.0077,-.1301;-.8674,-2.1964,.926;-.3605,-3.6789,-.9278;.4966,-2.0605,1.176;1.001,-3.5386,-.6604;1.4343,-2.7291,.3894;.7531,1.3002,.9464;-.2544,1.6513,-1.9688;-.41,4.7188,.2845;1.124,4.3901,1.1044;-.2996,3.4062,1.4701;2.3907,4.0577,-1.1282;.8866,4.525,-1.9365;1.6865,3.007,-2.3679;2.0095,.7008,-1.8139;-4.5099,1.6522,-1.8079;-2.3795,-.7273,-1.1701;-6.1284,.566,.5122;-6.5712,-1.7459,1.2587;-4.8824,-3.5403,.8582;-1.5929,-1.6783,1.5399;-.7142,-4.2997,-1.7423;.8222,-1.4286,1.9936;1.7222,-4.0584,-1.2809;2.4927,-2.6179,.5891; 0.1905133 0.0844543 0.0671168 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= 1.19D-06 NBF= 782 NBsUse= 780 1.00D-06 EigRej= 9.19D-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= 794 788 793 794 794 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -6278.80176935005 -6278.80176935 1 6.267788404538e+03 -2.227379106020e+04 6.058347963980e+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. PT1878.500S 2023-05-11T07:18:31.000 -482.84755 -482.84564 -62.50028 -62.49835 -56.32075 -56.31887 -56.31673 -56.31658 -56.31474 -56.31466 -19.19491 -19.17251 -19.13611 -14.33560 -10.32701 -10.29380 -10.27680 -10.24710 -10.24333 -10.23636 -10.21062 -10.21000 -10.20370 -10.20185 -10.20008 -10.18666 -10.18638 -10.18388 -10.18244 -10.17982 -10.17968 -10.17845 -10.17753 -10.17353 -10.16068 -10.15901 -8.70996 -8.70798 -6.54167 -6.53985 -6.52831 -6.52796 -6.52615 -6.52600 -2.65253 -2.65067 -2.64873 -2.64849 -2.64674 -2.64664 -2.63788 -2.63787 -2.63577 -2.63577 -1.13329 -1.08671 -1.04926 -0.93542 -0.90169 -0.88084 -0.86640 -0.86130 -0.81586 -0.78984 -0.77152 -0.76433 -0.75837 -0.75528 -0.74022 -0.72839 -0.69395 -0.67672 -0.64499 -0.62667 -0.61591 -0.60925 -0.59525 -0.57846 -0.56027 -0.55890 -0.52458 -0.51844 -0.51443 -0.49807 -0.49468 -0.48876 -0.48294 -0.48118 -0.47702 -0.46607 -0.45304 -0.44754 -0.44033 -0.43774 -0.43062 -0.42900 -0.41770 -0.41240 -0.40597 -0.40491 -0.39821 -0.39443 -0.38623 -0.38360 -0.38240 -0.37827 -0.37431 -0.37168 -0.36685 -0.36220 -0.35746 -0.35226 -0.34885 -0.34078 -0.33664 -0.32218 -0.31850 -0.30942 -0.30766 -0.29629 -0.28985 -0.27183 -0.26371 -0.26280 -0.24677 -0.23388 -0.05181 -0.03685 -0.03236 -0.02759 -0.02020 -0.01682 -0.01355 -0.00826 -0.00744 0.00189 0.00700 0.01255 0.01544 0.01733 0.02549 0.02676 0.03313 0.03667 0.03866 0.04287 0.04421 0.04769 0.05259 0.05306 0.05559 0.06223 0.06463 0.06579 0.06975 0.07065 0.07213 0.07851 0.08090 0.08302 0.08674 0.09023 0.09244 0.09526 0.09688 0.09976 0.10289 0.10611 0.10761 0.10963 0.11059 0.11234 0.12115 0.12282 0.12575 0.12773 0.12934 0.13055 0.13257 0.13736 0.13941 0.14065 0.14345 0.14488 0.14692 0.15229 0.15380 0.15646 0.15932 0.15982 0.16261 0.16618 0.16954 0.17226 0.17299 0.17639 0.17841 0.18394 0.18504 0.18785 0.18991 0.19059 0.19336 0.19509 0.19952 0.20231 0.20316 0.20758 0.20916 0.21129 0.21288 0.21515 0.21710 0.21979 0.22261 0.22509 0.22776 0.23058 0.23235 0.23315 0.23593 0.23746 0.23832 0.24342 0.24582 0.24622 0.24745 0.24888 0.25145 0.25375 0.25664 0.25943 0.26161 0.26208 0.26558 0.26799 0.27013 0.27190 0.27327 0.27536 0.27677 0.27914 0.28091 0.28559 0.28776 0.29013 0.29145 0.29428 0.29652 0.29728 0.30349 0.30683 0.30744 0.31115 0.31647 0.31812 0.32135 0.32430 0.32728 0.33053 0.33627 0.33942 0.34029 0.34659 0.34888 0.35415 0.35510 0.35821 0.36077 0.36529 0.36588 0.37115 0.37389 0.38053 0.38185 0.38674 0.39526 0.39895 0.40535 0.40799 0.41254 0.41590 0.41793 0.42098 0.42599 0.43539 0.43812 0.44140 0.45071 0.46302 0.46510 0.46937 0.47392 0.47850 0.48281 0.48820 0.49024 0.50110 0.51113 0.51923 0.52466 0.52590 0.53794 0.54019 0.54499 0.55011 0.55735 0.56183 0.56594 0.57028 0.57419 0.57471 0.57798 0.58361 0.58729 0.58861 0.59096 0.59311 0.59758 0.60288 0.60834 0.61159 0.61409 0.61810 0.62241 0.62619 0.63034 0.63724 0.64487 0.64855 0.65091 0.65516 0.66334 0.66593 0.66874 0.67302 0.67662 0.67910 0.68570 0.68813 0.69220 0.69560 0.69646 0.70019 0.70375 0.70770 0.71008 0.71378 0.71626 0.72085 0.72613 0.73323 0.73702 0.73943 0.74178 0.74350 0.74818 0.75387 0.76246 0.76278 0.76836 0.76983 0.77369 0.77735 0.78027 0.78441 0.79386 0.79545 0.79844 0.80133 0.80422 0.80948 0.81224 0.81667 0.82478 0.82644 0.83271 0.84206 0.84497 0.84625 0.85473 0.86060 0.86216 0.86517 0.87542 0.88205 0.89073 0.89974 0.90317 0.91628 0.92300 0.92502 0.92697 0.93365 0.93702 0.94214 0.94780 0.95392 0.95678 0.96167 0.96941 0.97388 0.97645 0.98557 0.98802 0.99453 1.01039 1.02183 1.02246 1.03051 1.03921 1.04582 1.05268 1.05522 1.06363 1.06635 1.07813 1.08118 1.08852 1.09795 1.10230 1.10467 1.11161 1.11772 1.12509 1.13534 1.14162 1.15261 1.16120 1.17015 1.17745 1.19197 1.19839 1.20553 1.21311 1.21754 1.23931 1.26615 1.28031 1.29022 1.29536 1.31056 1.31667 1.32381 1.32844 1.33829 1.34871 1.35801 1.37002 1.38422 1.39132 1.40324 1.41595 1.42503 1.43940 1.44185 1.45920 1.46272 1.46688 1.47504 1.47644 1.49208 1.50231 1.51110 1.51853 1.52431 1.52719 1.53346 1.53808 1.54504 1.55387 1.55832 1.56751 1.56836 1.58055 1.58383 1.58691 1.59238 1.59953 1.60008 1.60915 1.61350 1.62935 1.64333 1.65149 1.65825 1.66456 1.66975 1.67180 1.67797 1.68317 1.68887 1.69318 1.70191 1.70983 1.71575 1.72142 1.72588 1.73695 1.74308 1.74614 1.75679 1.76563 1.76809 1.77002 1.78775 1.79032 1.80283 1.80689 1.81577 1.82573 1.83337 1.84332 1.85037 1.85841 1.87028 1.87785 1.88202 1.89877 1.90413 1.90937 1.91427 1.91856 1.93204 1.93552 1.94175 1.94640 1.95462 1.95878 1.96365 1.96576 1.98721 1.99005 1.99503 2.00281 2.00551 2.01032 2.01731 2.02083 2.03114 2.03577 2.03917 2.04301 2.05170 2.06035 2.07145 2.07822 2.08117 2.08435 2.08876 2.09766 2.10125 2.10445 2.11829 2.12260 2.13545 2.13952 2.14935 2.17116 2.17796 2.18232 2.19109 2.20732 2.22163 2.23274 2.24353 2.25848 2.27758 2.28856 2.29782 2.34213 2.34465 2.34571 2.35940 2.36457 2.38327 2.40618 2.41449 2.42185 2.42610 2.44959 2.46489 2.47144 2.48226 2.49397 2.50206 2.50822 2.51030 2.51973 2.53236 2.54338 2.55702 2.56976 2.57598 2.59241 2.62533 2.63301 2.63967 2.64936 2.65931 2.66460 2.67488 2.67859 2.69317 2.70211 2.71058 2.71969 2.72717 2.73445 2.74181 2.74748 2.74919 2.76164 2.76639 2.77513 2.77909 2.78405 2.78609 2.78951 2.79685 2.80386 2.81292 2.81458 2.82247 2.82606 2.83431 2.85035 2.85794 2.86124 2.87286 2.87943 2.88306 2.89137 2.90120 2.91582 2.92430 2.93829 2.94575 2.95157 2.95502 2.95838 2.98226 2.98636 2.99313 3.00963 3.02006 3.02395 3.04844 3.06563 3.07024 3.08569 3.09119 3.10119 3.10922 3.12181 3.12668 3.13078 3.14698 3.16386 3.17928 3.18429 3.20159 3.20764 3.22061 3.22455 3.25539 3.26936 3.28255 3.33398 3.35558 3.36681 3.37399 3.38655 3.40254 3.41720 3.45722 3.47814 3.52927 3.54890 3.56199 3.58215 3.61411 3.62767 3.64530 3.65364 3.67116 3.69994 3.71476 3.73803 3.76942 3.80256 3.82864 3.84191 3.84744 3.85692 3.93822 3.99209 4.00259 4.01028 4.02529 4.04076 4.08320 4.10758 4.13408 4.13859 4.14154 4.16320 4.16705 4.17594 4.18142 4.18860 4.20316 4.21149 4.22739 4.24197 4.26334 4.27108 4.31701 4.32325 4.41094 4.53061 4.55096 4.55877 4.58117 4.62563 4.84509 4.85096 5.10032 5.15514 5.15869 5.30352 5.40796 5.43906 5.65998 5.86139 5.89035 6.78051 6.80983 7.58660 7.59825 7.60309 7.65007 7.73110 7.73576 23.56028 23.58970 23.62648 23.76483 23.79900 23.86369 23.88419 23.94509 23.96574 23.96627 23.97583 23.98622 23.99743 24.01860 24.07533 24.07805 24.09420 24.10382 24.18547 24.19704 24.20853 24.32672 35.86817 48.03153 48.05791 49.93418 49.98228 50.02219 289.78017 289.79399 289.79882 289.85361 289.94463 289.954401020 .848751020 .88204 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 -0.001153 0.025787 0.129189 -0.249541 -0.033379 -0.383511 0.475912 0.446416 -0.606925 -0.560412 -0.519128 -0.476940 -0.570947 -0.036144 0.477545 0.848897 -0.056706 0.792745 -0.718692 -0.904342 -0.374223 -0.249573 -0.741005 0.257593 -0.194293 0.199519 -0.423410 0.049287 0.185421 0.217697 0.166156 0.166564 0.156948 0.165983 0.169948 0.158384 0.196295 0.269553 0.194292 0.174502 0.175153 0.169310 0.187531 0.165101 0.161106 0.169696 0.147794 -0.00000 0.8442 0.0421 -5.3838 5.4497 -192.7643 -199.7608 -185.0008 17.7475 7.7948 -11.3943 -0.2557 -7.2522 7.5078 17.7475 7.7948 -11.3943 147.1422 -13.5363 7.7570 177.1914 -104.0335 -33.0946 94.2399 -5.4370 -41.8464 63.0595 -11203.2019 -5984.5556 -1241.6763 420.0461 84.9848 268.9704 11.2840 101.9517 38.3872 -3217.9082 -2119.6386 -1175.0393 -262.2238 67.2171 6.4839 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 2023-05-11T00:00:00.000 0 Wavefunction Deltamethrin-trans/ CONF6 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-6278.8017694 RMSD=4.747e-09 Dipole=-0.1739477,0.3834456,2.1023331 Quadrupole=-4.4104853,2.2597567,2.1507286,-11.376301,9.7587412,8.3869523 PG=C01 [X(C22H19Br2N1O3)] 0 -3.2111655643 0.7722382674 -1.7939485995 0 -4.266141963 0.3646184339 1.2212715323 0 3.0990718954 1.2906268874 0.774544468 0 2.236020835 0.9977697459 -1.2980157636 0 2.1095399937 -3.6419093602 0.6677334609 0 5.4522667835 2.1477391121 -1.5627831302 0 0.1254197741 3.0737117473 -0.1083551437 0 -0.4772489997 1.6895420168 -0.2309374994 0 0.859587483 1.8615057655 0.4822700515 0 0.6391340387 3.7307008705 -1.3726876802 0 -0.4457140595 4.0531059978 0.897912738 0 -1.6509403838 1.2825469246 0.564775301 0 2.0821078438 1.3385345694 -0.1455017051 0 -2.8221009391 0.8814102266 0.0754984761 0 4.3640553267 0.7393421863 0.3662899327 0 4.31199089 -0.7571047972 0.0680562734 0 4.9461438405 1.5214179793 -0.7366347935 0 3.2302113151 -1.506677562 0.5175633172 0 5.365858752 -1.3790988863 -0.6057550279 0 3.1859240238 -2.8703318697 0.241937224 0 5.3227045101 -2.7528710016 -0.8345270885 0 4.225590475 -3.5086279783 -0.4230636454 0 0.8171915248 -3.1797035114 0.4170628932 0 0.4961310367 -2.4580673984 -0.7330309619 0 -0.1615416797 -3.5281756032 1.3438298554 0 -0.8286188358 -2.0827187974 -0.9464422317 0 -1.4842601618 -3.1515723737 1.112532838 0 -1.8222085884 -2.4272128793 -0.0304544531 0 -0.4033297069 1.2573745493 -1.2220659888 0 0.8542712693 1.8033941338 1.5630731823 0 1.4519346449 4.4241844665 -1.1360805091 0 -0.1701386722 4.3037761832 -1.8346779955 0 1.0034102903 3.0078251794 -2.1022923909 0 -1.3186479902 4.5566017349 0.4710433328 0 0.300567042 4.8157023858 1.1381996716 0 -0.7499366579 3.5700908539 1.8275852823 0 -1.5574915609 1.3240968411 1.6451025759 0 5.005276373 0.9108006994 1.2348536306 0 2.4097773824 -1.0481805679 1.0526486371 0 6.2131174363 -0.8004303156 -0.9548904763 0 6.1399855919 -3.2358280464 -1.3569707624 0 4.163754871 -4.571661355 -0.6207212947 0 1.2646971196 -2.1914265338 -1.4471707057 0 0.1192315302 -4.0867047429 2.2288008101 0 -1.0799502371 -1.5195589006 -1.837233625 0 -2.2484929569 -3.4197306163 1.8331420787 0 -2.8494193125 -2.1312174447 -0.2025641276 Gaussian 16 11-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=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:-3.2112,.7722,-1.7939;-4.2661,.3646,1.2213;3.0991,1.2906,.7745;2.236,.9978,-1.298;2.1095,-3.6419,.6677;5.4523,2.1477,-1.5628;.1254,3.0737,-.1084;-.4772,1.6895,-.2309;.8596,1.8615,.4823;.6391,3.7307,-1.3727;-.4457,4.0531,.8979;-1.6509,1.2825,.5648;2.0821,1.3385,-.1455;-2.8221,.8814,.0755;4.3641,.7393,.3663;4.312,-.7571,.0681;4.9461,1.5214,-.7366;3.2302,-1.5067,.5176;5.3659,-1.3791,-.6058;3.1859,-2.8703,.2419;5.3227,-2.7529,-.8345;4.2256,-3.5086,-.4231;.8172,-3.1797,.4171;.4961,-2.4581,-.733;-.1615,-3.5282,1.3438;-.8286,-2.0827,-.9464;-1.4843,-3.1516,1.1125;-1.8222,-2.4272,-.0305;-.4033,1.2574,-1.2221;.8543,1.8034,1.5631;1.4519,4.4242,-1.1361;-.1701,4.3038,-1.8347;1.0034,3.0078,-2.1023;-1.3186,4.5566,.471;.3006,4.8157,1.1382;-.7499,3.5701,1.8276;-1.5575,1.3241,1.6451;5.0053,.9108,1.2349;2.4098,-1.0482,1.0526;6.2131,-.8004,-.9549;6.14,-3.2358,-1.357;4.1638,-4.5717,-.6207;1.2647,-2.1914,-1.4472;.1192,-4.0867,2.2288;-1.0799,-1.5196,-1.8372;-2.2485,-3.4197,1.8331;-2.8494,-2.1312,-.2026; oldchk=/home/valentin/Almacen/Insecticides/G3/Deltamethrin-trans/gaussian/water #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum Deltamethrin-trans/ CONF6 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 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 3668.9015192305 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 -0.0621960746 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.220354 0.000000 6.832641 7.436628 0.000000 5.474363 7.001843 2.264095 0.000000 7.338562 7.550364 5.031948 5.040515 0.000000 8.774993 10.265376 3.425678 3.425897 7.047628 0.000000 4.389853 5.328500 3.577920 3.190527 7.045468 5.598936 0.000000 3.280053 4.268494 3.736335 2.996504 5.993618 6.094499 1.514649 0.000000 4.789437 5.390723 2.329510 2.410400 5.646623 5.035561 1.535345 1.524916 0.000000 4.873886 6.490059 4.076256 3.166155 7.789788 5.070321 1.514620 2.591570 2.642604 0.000000 5.065366 5.320260 4.495778 4.620485 8.111447 6.668705 1.515910 2.619491 2.584508 2.537019 0.000000 2.873725 2.848308 4.754649 4.319671 6.196941 7.465294 2.610906 1.475248 2.577741 3.871907 3.039663 0.000000 5.572864 6.566343 1.372223 1.211651 5.046477 3.744525 2.615501 2.584727 1.470426 3.051331 3.853245 3.800431 0.000000 1.912622 1.914451 5.976321 5.242583 6.718054 8.529520 3.678025 2.499062 3.831564 4.711247 4.047621 1.331135 4.930423 0.000000 7.877289 8.680537 1.439017 2.713896 4.936504 2.624711 4.862160 4.969687 3.681575 5.084025 5.864941 6.042735 2.414176 7.193440 0.000000 7.899610 8.727688 2.482640 3.042267 3.678655 3.521077 5.677469 5.386306 4.352905 5.975451 6.816344 6.321666 3.067522 7.319840 1.526764 0.000000 8.259593 9.488825 2.397624 2.816757 6.056279 1.153672 5.103306 5.449512 4.278006 4.882195 6.176837 6.728465 2.930117 7.836759 1.472044 2.498268 0.000000 7.213035 7.758368 2.812143 3.249153 2.416127 4.756063 5.568794 4.951902 4.118952 6.141406 6.675948 5.622068 3.138953 6.521416 2.520534 1.390742 3.699568 0.000000 8.922186 9.957611 3.764437 3.990566 4.164816 3.655401 6.894718 6.610518 5.656129 7.002868 8.095940 7.595391 4.287235 8.521543 2.536981 1.396974 2.933648 2.416425 0.000000 7.637794 8.182743 4.195806 4.270361 1.391128 5.794339 6.694852 5.868126 5.278247 7.257189 7.845578 6.383250 4.368418 7.085170 3.799106 2.400831 4.831505 1.391935 2.773891 0.000000 9.282986 10.290336 4.887078 4.879523 3.656720 4.956120 7.841439 7.330676 6.553308 8.016368 9.088307 8.177675 5.264582 8.965155 3.815301 2.412319 4.291961 2.785619 1.393359 2.395496 0.000000 8.689677 9.477098 5.073082 5.003154 2.384381 5.898999 7.761291 7.012459 6.402183 8.134638 8.985871 7.646228 5.307216 8.318110 4.322904 2.796345 5.091059 2.425565 2.422495 1.389444 1.394321 0.000000 6.060864 6.248940 5.031762 4.733482 1.395218 7.333850 6.313463 5.079865 5.041809 7.140630 7.357967 5.101487 4.725565 5.463860 5.285995 4.266663 6.362374 2.937989 4.997870 2.395261 4.695563 3.525789 0.000000 5.030355 5.870783 4.806328 3.910145 2.442685 6.816540 5.579268 4.289782 4.501974 6.223380 6.778084 4.504044 4.156284 4.776661 5.137390 4.253916 5.969835 3.153462 4.989451 2.890590 4.836633 3.886981 1.395190 0.000000 6.135097 5.658322 5.846071 5.762971 2.372310 8.495837 6.765804 5.459317 5.552806 7.791780 7.599699 5.095909 5.562098 5.303931 6.296691 5.414695 7.477645 4.034000 6.242721 3.585032 5.951747 4.729611 1.392210 2.427141 0.000000 3.813866 4.743944 5.456007 4.359476 3.697217 7.597774 5.310495 3.855562 4.521965 6.010976 6.418458 3.779551 4.562763 3.715427 6.054020 5.404843 6.810412 4.353072 6.243613 4.260180 6.188732 5.277516 2.402335 1.393339 2.789208 0.000000 5.179394 4.484896 6.391737 6.071925 3.654268 9.129919 6.544906 5.124000 5.569722 7.619108 7.282309 4.470932 5.870493 4.373809 7.063915 6.357746 8.161272 5.028510 7.281367 4.758955 7.091176 5.923507 2.404402 2.794460 1.394601 2.410745 0.000000 3.908401 3.915859 6.220077 5.459528 4.173919 8.729044 5.836051 4.335525 5.084095 6.766070 6.689629 3.761110 5.425659 3.458034 6.960915 6.358252 7.867717 5.164751 7.286825 5.035071 7.197386 6.156255 2.780818 2.422656 2.420453 1.394608 1.394749 0.000000 2.906260 4.657062 4.031672 2.653174 5.821412 5.932693 2.195224 1.083775 2.205606 2.688264 3.508877 2.179442 2.709793 2.770465 5.051652 5.287418 5.377939 4.885582 6.372940 5.662509 7.001409 6.691793 4.885087 3.853919 5.435418 3.378322 5.104662 4.124238 0.000000 5.372211 5.329684 2.433894 3.277818 5.659387 5.570558 2.222297 2.237048 1.082377 3.518450 2.682089 2.746628 2.154740 4.071688 3.857860 4.554894 4.702296 4.206514 5.931821 5.387552 6.817253 6.597584 5.113314 4.853907 5.431904 4.922566 5.497582 5.253657 3.104303 0.000000 5.959363 7.398215 4.022777 3.518712 8.291445 4.622438 2.153982 3.466887 3.088245 1.094325 2.806403 4.731874 3.301454 5.682126 4.931088 6.039505 4.560165 6.408739 7.019839 7.623360 8.159897 8.433924 7.786801 6.959986 8.484886 6.897585 8.430278 7.673596 3.671251 3.809354 0.000000 4.660608 6.452367 5.155080 4.123989 8.636719 6.027758 2.140235 3.082291 3.520408 1.093971 2.757867 4.132551 4.088837 4.732258 6.173197 7.022991 5.926514 7.131395 8.028237 8.187998 8.998216 9.074621 7.877032 6.883318 8.452364 6.481503 8.123742 7.161758 3.116125 4.341203 1.770214 0.000000 4.780750 6.767629 3.951804 2.491287 7.288041 4.563238 2.179678 2.726205 2.831024 1.089757 3.491963 4.139494 2.789113 4.888655 4.746983 5.461851 4.429399 5.674771 6.365193 6.694140 7.310893 7.460993 6.683363 5.657578 7.480119 5.532265 7.379823 6.466550 2.412010 3.861062 1.772234 1.768707 0.000000 4.799293 5.179120 5.502268 5.332028 8.888574 7.468893 2.149418 3.069326 3.465311 2.813248 1.094413 3.292209 4.722417 3.990471 6.846573 7.752546 7.065299 7.580082 9.004147 8.689246 9.961951 9.827814 8.025905 7.344985 8.213664 6.806612 7.736594 7.019882 3.819598 3.673453 3.205700 2.588309 3.796409 0.000000 6.105683 6.377608 4.515532 4.925214 8.661693 6.399480 2.149211 3.500345 3.077341 2.756159 1.093721 4.076811 4.112478 5.134106 5.807279 6.949310 5.995723 6.995748 8.189879 8.258553 9.294989 9.334764 8.044467 7.513154 8.359194 7.294450 8.164786 7.637523 4.327588 3.092104 2.579008 3.053135 3.776665 1.770336 0.000000 5.196262 4.796496 4.595619 5.030125 7.844413 7.210063 2.181858 2.801489 2.705495 3.492429 1.090938 2.763938 4.110157 3.820036 6.025067 6.887937 6.574011 6.582652 8.235204 7.712608 9.162077 8.940333 7.071435 6.666943 7.139021 6.297275 6.799359 6.369437 3.843067 2.400972 3.789595 3.779766 4.339851 1.771113 1.769282 0.000000 3.855679 2.904655 4.737359 4.812398 6.250087 7.752782 2.994655 2.195450 2.735555 4.441167 3.040038 1.085157 4.056249 2.063702 6.086215 6.424119 6.928844 5.675097 7.765720 6.485530 8.373012 7.815151 5.237501 4.917078 5.058062 4.342091 4.507839 4.117025 3.091472 2.460296 5.138304 4.786660 4.841088 3.447397 3.987561 2.393728 0.000000 8.758011 9.287502 1.997440 3.753900 5.425319 3.091373 5.504125 5.728269 4.319370 5.815007 6.300866 6.700181 3.260867 7.912825 1.093145 2.150342 2.064732 3.083758 2.959983 4.311947 4.219667 4.784135 5.911096 5.962737 6.812664 6.910394 7.657148 7.704407 5.950596 4.258555 5.530952 6.907911 5.616849 7.339434 6.114891 6.367545 6.588554 0.000000 6.558357 6.825858 2.454076 3.121174 2.639267 5.129437 4.853475 4.180627 3.345847 5.644036 5.848153 4.707413 2.690602 5.661333 2.735969 2.161611 4.029581 1.081502 3.405617 2.140068 3.866852 3.395395 2.735633 2.972957 3.584249 3.943836 4.426214 4.580889 4.289928 3.288101 5.971162 6.605760 5.327542 6.756701 6.232272 5.649137 4.660249 3.256904 0.000000 9.591372 10.766053 4.130465 4.378191 5.248453 3.104856 7.265374 7.175310 6.149115 7.195484 8.445693 8.275964 4.721813 9.247998 2.745077 2.159301 2.654023 3.400681 1.083790 3.857563 2.149267 3.401094 6.054685 5.956586 7.304861 7.157540 8.309737 8.250301 6.934213 6.468174 7.070947 8.220274 6.554418 9.351929 8.419039 8.679156 8.464983 3.030210 4.307782 0.000000 10.183299 11.309202 5.854853 5.759146 4.528667 5.431216 8.805926 8.325564 7.566256 8.876494 10.078914 9.209091 6.233684 9.966073 4.682471 3.393573 4.943831 3.869189 2.147333 3.378842 1.083579 2.147443 5.610925 5.731257 6.862145 7.075284 8.014653 8.112339 7.938642 7.865062 8.983452 9.843348 8.119305 10.940512 10.254356 10.194751 9.436976 5.019925 4.950406 2.469449 0.000000 9.182765 9.940974 6.119374 5.932407 2.596989 6.906380 8.661547 7.803430 7.315719 9.050836 9.896467 8.335937 6.284067 8.889482 5.405652 3.879076 6.144199 3.400194 3.411412 2.143561 2.167228 1.083020 3.770150 4.234543 4.863796 5.587909 6.076257 6.385831 7.429504 7.507528 9.409825 9.951368 8.344546 10.703919 10.302457 9.819710 8.522123 5.848821 4.276859 4.305083 2.496398 0.000000 5.379304 6.651626 4.519474 3.337168 2.700089 6.031373 5.550861 4.424423 4.507007 5.955541 6.886153 4.961588 3.850082 5.335051 4.635091 3.693128 5.276659 2.862221 4.264667 2.646717 4.142219 3.398633 2.156924 1.082491 3.407453 2.155114 3.876948 3.404654 3.837605 5.018826 6.625567 6.663075 5.246873 7.475901 7.530839 6.926605 5.466791 5.550586 2.977804 5.163727 4.986717 3.840973 0.000000 7.133259 6.329368 6.317437 6.539963 2.568288 9.038012 7.532191 6.306435 6.243373 8.622810 8.267221 5.893331 6.238863 6.162006 6.691652 5.773585 7.971445 4.388971 6.549270 3.851207 6.183787 4.922270 2.142940 3.401023 1.083495 3.872538 2.166036 3.409888 6.382847 5.973001 9.248446 9.327152 8.358977 8.936664 8.970794 7.716408 5.694636 7.059492 3.982783 7.620429 7.059124 4.971230 4.291496 0.000000 3.129902 4.801708 5.672985 4.198019 4.577344 7.496283 5.053719 3.638924 4.535802 5.544031 6.240022 3.734632 4.585768 3.529630 6.292483 5.769272 6.839055 4.911489 6.563895 4.934088 6.597004 5.839952 3.381875 2.141050 3.872619 1.083432 3.395299 2.153888 2.923629 5.132769 6.498472 5.893980 4.990777 6.504218 7.134043 6.280473 4.521182 7.237013 4.555416 7.381362 7.436646 6.188027 2.470005 4.955897 0.000000 5.626289 4.332042 7.204481 7.030599 4.516635 10.091121 7.181202 5.788125 6.275068 8.351312 7.743898 4.906856 6.731287 4.681682 7.948291 7.296921 9.098434 5.950355 8.251712 5.689170 8.055072 6.856539 3.385456 3.878531 2.146288 3.395546 1.084084 2.154020 5.883386 6.081210 9.167140 8.799149 8.208288 8.145048 8.648873 7.148658 4.797577 8.469275 5.285159 9.286157 8.976481 6.961703 4.961017 2.491489 4.295091 0.000000 3.330679 3.203687 6.931689 6.070608 5.256509 9.438096 5.995818 4.497355 5.492501 6.921075 6.725675 3.698506 6.030124 3.025556 7.784467 7.297069 8.625415 6.153905 8.259482 6.096658 8.220063 7.211216 3.863586 3.403077 3.401105 2.153913 2.152734 1.082773 4.301778 5.684713 7.895973 7.159014 6.697986 6.893760 7.744660 6.405798 4.125790 8.544957 5.514316 9.190569 9.130291 7.437421 4.298677 4.306780 2.485416 2.483038 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:3.3773,.366,1.7754;4.4455,-.6959,-1.071;-2.5862,1.7159,-1.2741;-1.8844,1.5788,.8741;-2.6319,-3.2398,-.4024;-4.8052,3.3648,.7488;.6519,2.9935,-.447;.9532,1.5531,-.0883;-.2907,1.8735,-.9101;.2336,3.9236,.6728;1.4509,3.6764,-1.5394;2.0495,.807,-.7347;-1.6183,1.7028,-.3015;3.0934,.263,-.1132;-3.9524,1.4926,-.8812;-4.2195,.0785,-.3715;-4.4055,2.5327,.0568;-3.297,-.9286,-.6341;-5.4043,-.2142,.3083;-3.5437,-2.2161,-.166;-5.6523,-1.5184,.7314;-4.7175,-2.5287,.5084;-1.2833,-3.0077,-.1301;-.8674,-2.1964,.926;-.3605,-3.6789,-.9278;.4966,-2.0605,1.176;1.001,-3.5386,-.6604;1.4343,-2.7291,.3894;.7531,1.3002,.9464;-.2544,1.6513,-1.9688;-.41,4.7188,.2845;1.124,4.3901,1.1044;-.2996,3.4062,1.4701;2.3907,4.0577,-1.1282;.8866,4.525,-1.9365;1.6865,3.007,-2.3679;2.0095,.7008,-1.8139;-4.5099,1.6522,-1.8079;-2.3795,-.7273,-1.1701;-6.1284,.566,.5122;-6.5712,-1.7459,1.2587;-4.8824,-3.5403,.8582;-1.5929,-1.6783,1.5399;-.7142,-4.2997,-1.7423;.8222,-1.4286,1.9936;1.7222,-4.0584,-1.2809;2.4927,-2.6179,.5891; 0.1905133 0.0844543 0.0671168 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= 1.19D-06 NBF= 782 NBsUse= 780 1.00D-06 EigRej= 9.19D-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= 794 788 793 794 794 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -6278.80176935005 -6278.80176934998 0.000000000073 -6278.80176935 2 6.267788403780e+03 -2.227379106026e+04 6.058347964801e+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 4.2604 291.02 0.0008 0.000 125 127 0.63856 126 127 -0.28579 -6278.64520329 2 Singlet-A 4.4824 276.60 0.0003 0.000 125 127 0.27647 126 127 0.64020 3 Singlet-A 4.6544 266.38 0.0276 0.000 124 130 0.10395 126 128 0.61793 126 129 0.27078 4 Singlet-A 4.8816 253.98 0.0133 0.000 126 128 -0.29872 126 129 0.62153 5 Singlet-A 4.9573 250.10 0.1395 0.000 126 130 0.68071 6 Singlet-A 5.0909 243.54 0.0191 0.000 122 130 -0.13007 123 128 0.10742 124 135 0.10848 125 128 0.45819 125 129 -0.15984 125 131 0.12215 126 132 0.35490 126 133 -0.13531 7 Singlet-A 5.1210 242.11 0.0614 0.000 122 130 -0.12541 124 135 0.12261 125 128 -0.33225 125 129 0.23457 125 131 -0.13673 126 132 0.43552 8 Singlet-A 5.1903 238.88 0.0014 0.000 122 127 0.10977 124 127 0.68948 9 Singlet-A 5.2233 237.37 0.0181 0.000 125 128 0.12470 126 131 0.66652 10 Singlet-A 5.3006 233.91 0.0305 0.000 123 128 0.11623 125 128 0.29903 125 129 0.52539 125 131 -0.10475 125 132 -0.10256 125 134 -0.11972 126 132 -0.14927 PT76517.300S 2023-05-11T08:11:50.000 -482.84755 -482.84564 -62.50028 -62.49835 -56.32075 -56.31887 -56.31673 -56.31658 -56.31474 -56.31466 -19.19491 -19.17251 -19.13611 -14.33560 -10.32701 -10.29380 -10.27680 -10.24710 -10.24333 -10.23636 -10.21062 -10.21000 -10.20370 -10.20185 -10.20008 -10.18666 -10.18638 -10.18388 -10.18244 -10.17982 -10.17968 -10.17845 -10.17753 -10.17353 -10.16068 -10.15901 -8.70996 -8.70798 -6.54167 -6.53985 -6.52831 -6.52796 -6.52615 -6.52600 -2.65253 -2.65067 -2.64873 -2.64849 -2.64674 -2.64664 -2.63788 -2.63787 -2.63577 -2.63577 -1.13329 -1.08671 -1.04926 -0.93542 -0.90169 -0.88084 -0.86640 -0.86130 -0.81586 -0.78984 -0.77152 -0.76433 -0.75837 -0.75528 -0.74022 -0.72839 -0.69395 -0.67672 -0.64499 -0.62667 -0.61591 -0.60925 -0.59525 -0.57846 -0.56027 -0.55890 -0.52458 -0.51844 -0.51443 -0.49807 -0.49468 -0.48876 -0.48294 -0.48118 -0.47702 -0.46607 -0.45304 -0.44754 -0.44033 -0.43774 -0.43062 -0.42900 -0.41770 -0.41240 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0.23235 0.23315 0.23593 0.23746 0.23832 0.24342 0.24582 0.24622 0.24745 0.24888 0.25145 0.25375 0.25664 0.25943 0.26161 0.26208 0.26558 0.26799 0.27013 0.27190 0.27327 0.27536 0.27677 0.27914 0.28091 0.28559 0.28776 0.29013 0.29145 0.29428 0.29652 0.29728 0.30349 0.30683 0.30744 0.31115 0.31647 0.31812 0.32135 0.32430 0.32728 0.33053 0.33627 0.33942 0.34029 0.34659 0.34888 0.35415 0.35510 0.35821 0.36077 0.36529 0.36588 0.37115 0.37389 0.38053 0.38185 0.38674 0.39526 0.39895 0.40535 0.40799 0.41254 0.41590 0.41793 0.42098 0.42599 0.43539 0.43812 0.44140 0.45071 0.46302 0.46510 0.46937 0.47392 0.47850 0.48281 0.48820 0.49024 0.50110 0.51113 0.51923 0.52466 0.52590 0.53794 0.54019 0.54499 0.55011 0.55735 0.56183 0.56594 0.57028 0.57419 0.57471 0.57798 0.58361 0.58729 0.58861 0.59096 0.59311 0.59758 0.60288 0.60834 0.61159 0.61409 0.61810 0.62241 0.62619 0.63034 0.63724 0.64487 0.64855 0.65091 0.65516 0.66334 0.66593 0.66874 0.67302 0.67662 0.67910 0.68570 0.68813 0.69220 0.69560 0.69646 0.70019 0.70375 0.70770 0.71008 0.71378 0.71626 0.72085 0.72613 0.73323 0.73702 0.73943 0.74178 0.74350 0.74818 0.75387 0.76246 0.76278 0.76836 0.76983 0.77369 0.77735 0.78027 0.78441 0.79386 0.79545 0.79844 0.80133 0.80422 0.80948 0.81224 0.81667 0.82478 0.82644 0.83271 0.84206 0.84497 0.84625 0.85473 0.86060 0.86216 0.86517 0.87542 0.88205 0.89073 0.89974 0.90317 0.91628 0.92300 0.92502 0.92697 0.93365 0.93702 0.94214 0.94780 0.95392 0.95678 0.96167 0.96941 0.97388 0.97645 0.98557 0.98802 0.99453 1.01039 1.02183 1.02246 1.03051 1.03921 1.04582 1.05268 1.05522 1.06363 1.06635 1.07813 1.08118 1.08852 1.09795 1.10230 1.10467 1.11161 1.11772 1.12509 1.13534 1.14162 1.15261 1.16120 1.17015 1.17745 1.19197 1.19839 1.20553 1.21311 1.21754 1.23931 1.26615 1.28031 1.29022 1.29536 1.31056 1.31667 1.32381 1.32844 1.33829 1.34871 1.35801 1.37002 1.38422 1.39132 1.40324 1.41595 1.42503 1.43940 1.44185 1.45920 1.46272 1.46688 1.47504 1.47644 1.49208 1.50231 1.51110 1.51853 1.52431 1.52719 1.53346 1.53808 1.54504 1.55387 1.55832 1.56751 1.56836 1.58055 1.58383 1.58691 1.59238 1.59953 1.60008 1.60915 1.61350 1.62935 1.64333 1.65149 1.65825 1.66456 1.66975 1.67180 1.67797 1.68317 1.68887 1.69318 1.70191 1.70983 1.71575 1.72142 1.72588 1.73695 1.74308 1.74614 1.75679 1.76563 1.76809 1.77002 1.78775 1.79032 1.80283 1.80689 1.81577 1.82573 1.83337 1.84332 1.85037 1.85841 1.87028 1.87785 1.88202 1.89877 1.90413 1.90937 1.91427 1.91856 1.93204 1.93552 1.94175 1.94640 1.95462 1.95878 1.96365 1.96576 1.98721 1.99005 1.99503 2.00281 2.00551 2.01032 2.01731 2.02083 2.03114 2.03577 2.03917 2.04301 2.05170 2.06035 2.07145 2.07822 2.08117 2.08435 2.08876 2.09766 2.10125 2.10445 2.11829 2.12260 2.13545 2.13952 2.14935 2.17116 2.17796 2.18232 2.19109 2.20732 2.22163 2.23274 2.24353 2.25848 2.27758 2.28856 2.29782 2.34213 2.34465 2.34571 2.35940 2.36457 2.38327 2.40618 2.41449 2.42185 2.42610 2.44959 2.46489 2.47144 2.48226 2.49397 2.50206 2.50822 2.51030 2.51973 2.53236 2.54338 2.55702 2.56976 2.57598 2.59241 2.62533 2.63301 2.63967 2.64936 2.65931 2.66460 2.67488 2.67859 2.69317 2.70211 2.71058 2.71969 2.72717 2.73445 2.74181 2.74748 2.74919 2.76164 2.76639 2.77513 2.77909 2.78405 2.78609 2.78951 2.79685 2.80386 2.81292 2.81458 2.82247 2.82606 2.83431 2.85035 2.85794 2.86124 2.87286 2.87943 2.88306 2.89137 2.90120 2.91582 2.92430 2.93829 2.94575 2.95157 2.95502 2.95838 2.98226 2.98636 2.99313 3.00963 3.02006 3.02395 3.04844 3.06563 3.07024 3.08569 3.09119 3.10119 3.10922 3.12181 3.12668 3.13078 3.14698 3.16386 3.17928 3.18429 3.20159 3.20764 3.22061 3.22455 3.25539 3.26936 3.28255 3.33398 3.35558 3.36681 3.37399 3.38655 3.40254 3.41720 3.45722 3.47814 3.52927 3.54890 3.56199 3.58215 3.61411 3.62767 3.64530 3.65364 3.67116 3.69994 3.71476 3.73803 3.76942 3.80256 3.82864 3.84191 3.84744 3.85692 3.93822 3.99210 4.00259 4.01028 4.02529 4.04076 4.08320 4.10758 4.13408 4.13859 4.14154 4.16320 4.16705 4.17594 4.18142 4.18860 4.20316 4.21149 4.22739 4.24197 4.26334 4.27108 4.31701 4.32325 4.41094 4.53061 4.55096 4.55877 4.58117 4.62563 4.84509 4.85096 5.10032 5.15514 5.15869 5.30352 5.40796 5.43906 5.65998 5.86139 5.89035 6.78051 6.80983 7.58660 7.59825 7.60309 7.65007 7.73110 7.73576 23.56028 23.58970 23.62648 23.76483 23.79900 23.86369 23.88419 23.94509 23.96574 23.96627 23.97583 23.98622 23.99743 24.01860 24.07533 24.07805 24.09420 24.10382 24.18547 24.19704 24.20853 24.32672 35.86817 48.03153 48.05791 49.93418 49.98228 50.02219 289.78017 289.79399 289.79882 289.85361 289.94463 289.954401020 .848751020 .88204 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 -0.001153 0.025787 0.129189 -0.249541 -0.033379 -0.383511 0.475912 0.446416 -0.606925 -0.560412 -0.519128 -0.476940 -0.570947 -0.036144 0.477545 0.848897 -0.056707 0.792745 -0.718692 -0.904342 -0.374223 -0.249573 -0.741005 0.257593 -0.194293 0.199519 -0.423410 0.049287 0.185421 0.217697 0.166156 0.166564 0.156948 0.165983 0.169948 0.158384 0.196295 0.269553 0.194292 0.174502 0.175153 0.169310 0.187531 0.165101 0.161106 0.169696 0.147794 -0.00000 0.8442 0.0421 -5.3838 5.4497 -192.7643 -199.7608 -185.0008 17.7475 7.7948 -11.3943 -0.2557 -7.2522 7.5078 17.7475 7.7948 -11.3943 147.1422 -13.5362 7.7570 177.1914 -104.0335 -33.0946 94.2399 -5.4370 -41.8464 63.0595 -11203.2020 -5984.5555 -1241.6763 420.0460 84.9847 268.9702 11.2841 101.9517 38.3872 -3217.9080 -2119.6386 -1175.0393 -262.2237 67.2171 6.4838 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 2023-05-11T00:00:00.000 0 Electronic spectrum Deltamethrin-trans/ CONF6 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-6278.8017693 RMSD=2.407e-09 PG=C01 [X(C22H19Br2N1O3)] 0 -3.2111655643 0.7722382674 -1.7939485995 0 -4.266141963 0.3646184339 1.2212715323 0 3.0990718954 1.2906268874 0.774544468 0 2.236020835 0.9977697459 -1.2980157636 0 2.1095399937 -3.6419093602 0.6677334609 0 5.4522667835 2.1477391121 -1.5627831302 0 0.1254197741 3.0737117473 -0.1083551437 0 -0.4772489997 1.6895420168 -0.2309374994 0 0.859587483 1.8615057655 0.4822700515 0 0.6391340387 3.7307008705 -1.3726876802 0 -0.4457140595 4.0531059978 0.897912738 0 -1.6509403838 1.2825469246 0.564775301 0 2.0821078438 1.3385345694 -0.1455017051 0 -2.8221009391 0.8814102266 0.0754984761 0 4.3640553267 0.7393421863 0.3662899327 0 4.31199089 -0.7571047972 0.0680562734 0 4.9461438405 1.5214179793 -0.7366347935 0 3.2302113151 -1.506677562 0.5175633172 0 5.365858752 -1.3790988863 -0.6057550279 0 3.1859240238 -2.8703318697 0.241937224 0 5.3227045101 -2.7528710016 -0.8345270885 0 4.225590475 -3.5086279783 -0.4230636454 0 0.8171915248 -3.1797035114 0.4170628932 0 0.4961310367 -2.4580673984 -0.7330309619 0 -0.1615416797 -3.5281756032 1.3438298554 0 -0.8286188358 -2.0827187974 -0.9464422317 0 -1.4842601618 -3.1515723737 1.112532838 0 -1.8222085884 -2.4272128793 -0.0304544531 0 -0.4033297069 1.2573745493 -1.2220659888 0 0.8542712693 1.8033941338 1.5630731823 0 1.4519346449 4.4241844665 -1.1360805091 0 -0.1701386722 4.3037761832 -1.8346779955 0 1.0034102903 3.0078251794 -2.1022923909 0 -1.3186479902 4.5566017349 0.4710433328 0 0.300567042 4.8157023858 1.1381996716 0 -0.7499366579 3.5700908539 1.8275852823 0 -1.5574915609 1.3240968411 1.6451025759 0 5.005276373 0.9108006994 1.2348536306 0 2.4097773824 -1.0481805679 1.0526486371 0 6.2131174363 -0.8004303156 -0.9548904763 0 6.1399855919 -3.2358280464 -1.3569707624 0 4.163754871 -4.571661355 -0.6207212947 0 1.2646971196 -2.1914265338 -1.4471707057 0 0.1192315302 -4.0867047429 2.2288008101 0 -1.0799502371 -1.5195589006 -1.837233625 0 -2.2484929569 -3.4197306163 1.8331420787 0 -2.8494193125 -2.1312174447 -0.2025641276 Gaussian 16 11-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=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:-3.2112,.7722,-1.7939;-4.2661,.3646,1.2213;3.0991,1.2906,.7745;2.236,.9978,-1.298;2.1095,-3.6419,.6677;5.4523,2.1477,-1.5628;.1254,3.0737,-.1084;-.4772,1.6895,-.2309;.8596,1.8615,.4823;.6391,3.7307,-1.3727;-.4457,4.0531,.8979;-1.6509,1.2825,.5648;2.0821,1.3385,-.1455;-2.8221,.8814,.0755;4.3641,.7393,.3663;4.312,-.7571,.0681;4.9461,1.5214,-.7366;3.2302,-1.5067,.5176;5.3659,-1.3791,-.6058;3.1859,-2.8703,.2419;5.3227,-2.7529,-.8345;4.2256,-3.5086,-.4231;.8172,-3.1797,.4171;.4961,-2.4581,-.733;-.1615,-3.5282,1.3438;-.8286,-2.0827,-.9464;-1.4843,-3.1516,1.1125;-1.8222,-2.4272,-.0305;-.4033,1.2574,-1.2221;.8543,1.8034,1.5631;1.4519,4.4242,-1.1361;-.1701,4.3038,-1.8347;1.0034,3.0078,-2.1023;-1.3186,4.5566,.471;.3006,4.8157,1.1382;-.7499,3.5701,1.8276;-1.5575,1.3241,1.6451;5.0053,.9108,1.2349;2.4098,-1.0482,1.0526;6.2131,-.8004,-.9549;6.14,-3.2358,-1.357;4.1638,-4.5717,-.6207;1.2647,-2.1914,-1.4472;.1192,-4.0867,2.2288;-1.0799,-1.5196,-1.8372;-2.2485,-3.4197,1.8331;-2.8494,-2.1312,-.2026; oldchk=/home/valentin/Almacen/Insecticides/G3/Deltamethrin-trans/gaussian/water #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Deltamethrin-trans/ CONF6 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 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 3668.9015192305 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 -0.0621960746 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.220354 0.000000 6.832641 7.436628 0.000000 5.474363 7.001843 2.264095 0.000000 7.338562 7.550364 5.031948 5.040515 0.000000 8.774993 10.265376 3.425678 3.425897 7.047628 0.000000 4.389853 5.328500 3.577920 3.190527 7.045468 5.598936 0.000000 3.280053 4.268494 3.736335 2.996504 5.993618 6.094499 1.514649 0.000000 4.789437 5.390723 2.329510 2.410400 5.646623 5.035561 1.535345 1.524916 0.000000 4.873886 6.490059 4.076256 3.166155 7.789788 5.070321 1.514620 2.591570 2.642604 0.000000 5.065366 5.320260 4.495778 4.620485 8.111447 6.668705 1.515910 2.619491 2.584508 2.537019 0.000000 2.873725 2.848308 4.754649 4.319671 6.196941 7.465294 2.610906 1.475248 2.577741 3.871907 3.039663 0.000000 5.572864 6.566343 1.372223 1.211651 5.046477 3.744525 2.615501 2.584727 1.470426 3.051331 3.853245 3.800431 0.000000 1.912622 1.914451 5.976321 5.242583 6.718054 8.529520 3.678025 2.499062 3.831564 4.711247 4.047621 1.331135 4.930423 0.000000 7.877289 8.680537 1.439017 2.713896 4.936504 2.624711 4.862160 4.969687 3.681575 5.084025 5.864941 6.042735 2.414176 7.193440 0.000000 7.899610 8.727688 2.482640 3.042267 3.678655 3.521077 5.677469 5.386306 4.352905 5.975451 6.816344 6.321666 3.067522 7.319840 1.526764 0.000000 8.259593 9.488825 2.397624 2.816757 6.056279 1.153672 5.103306 5.449512 4.278006 4.882195 6.176837 6.728465 2.930117 7.836759 1.472044 2.498268 0.000000 7.213035 7.758368 2.812143 3.249153 2.416127 4.756063 5.568794 4.951902 4.118952 6.141406 6.675948 5.622068 3.138953 6.521416 2.520534 1.390742 3.699568 0.000000 8.922186 9.957611 3.764437 3.990566 4.164816 3.655401 6.894718 6.610518 5.656129 7.002868 8.095940 7.595391 4.287235 8.521543 2.536981 1.396974 2.933648 2.416425 0.000000 7.637794 8.182743 4.195806 4.270361 1.391128 5.794339 6.694852 5.868126 5.278247 7.257189 7.845578 6.383250 4.368418 7.085170 3.799106 2.400831 4.831505 1.391935 2.773891 0.000000 9.282986 10.290336 4.887078 4.879523 3.656720 4.956120 7.841439 7.330676 6.553308 8.016368 9.088307 8.177675 5.264582 8.965155 3.815301 2.412319 4.291961 2.785619 1.393359 2.395496 0.000000 8.689677 9.477098 5.073082 5.003154 2.384381 5.898999 7.761291 7.012459 6.402183 8.134638 8.985871 7.646228 5.307216 8.318110 4.322904 2.796345 5.091059 2.425565 2.422495 1.389444 1.394321 0.000000 6.060864 6.248940 5.031762 4.733482 1.395218 7.333850 6.313463 5.079865 5.041809 7.140630 7.357967 5.101487 4.725565 5.463860 5.285995 4.266663 6.362374 2.937989 4.997870 2.395261 4.695563 3.525789 0.000000 5.030355 5.870783 4.806328 3.910145 2.442685 6.816540 5.579268 4.289782 4.501974 6.223380 6.778084 4.504044 4.156284 4.776661 5.137390 4.253916 5.969835 3.153462 4.989451 2.890590 4.836633 3.886981 1.395190 0.000000 6.135097 5.658322 5.846071 5.762971 2.372310 8.495837 6.765804 5.459317 5.552806 7.791780 7.599699 5.095909 5.562098 5.303931 6.296691 5.414695 7.477645 4.034000 6.242721 3.585032 5.951747 4.729611 1.392210 2.427141 0.000000 3.813866 4.743944 5.456007 4.359476 3.697217 7.597774 5.310495 3.855562 4.521965 6.010976 6.418458 3.779551 4.562763 3.715427 6.054020 5.404843 6.810412 4.353072 6.243613 4.260180 6.188732 5.277516 2.402335 1.393339 2.789208 0.000000 5.179394 4.484896 6.391737 6.071925 3.654268 9.129919 6.544906 5.124000 5.569722 7.619108 7.282309 4.470932 5.870493 4.373809 7.063915 6.357746 8.161272 5.028510 7.281367 4.758955 7.091176 5.923507 2.404402 2.794460 1.394601 2.410745 0.000000 3.908401 3.915859 6.220077 5.459528 4.173919 8.729044 5.836051 4.335525 5.084095 6.766070 6.689629 3.761110 5.425659 3.458034 6.960915 6.358252 7.867717 5.164751 7.286825 5.035071 7.197386 6.156255 2.780818 2.422656 2.420453 1.394608 1.394749 0.000000 2.906260 4.657062 4.031672 2.653174 5.821412 5.932693 2.195224 1.083775 2.205606 2.688264 3.508877 2.179442 2.709793 2.770465 5.051652 5.287418 5.377939 4.885582 6.372940 5.662509 7.001409 6.691793 4.885087 3.853919 5.435418 3.378322 5.104662 4.124238 0.000000 5.372211 5.329684 2.433894 3.277818 5.659387 5.570558 2.222297 2.237048 1.082377 3.518450 2.682089 2.746628 2.154740 4.071688 3.857860 4.554894 4.702296 4.206514 5.931821 5.387552 6.817253 6.597584 5.113314 4.853907 5.431904 4.922566 5.497582 5.253657 3.104303 0.000000 5.959363 7.398215 4.022777 3.518712 8.291445 4.622438 2.153982 3.466887 3.088245 1.094325 2.806403 4.731874 3.301454 5.682126 4.931088 6.039505 4.560165 6.408739 7.019839 7.623360 8.159897 8.433924 7.786801 6.959986 8.484886 6.897585 8.430278 7.673596 3.671251 3.809354 0.000000 4.660608 6.452367 5.155080 4.123989 8.636719 6.027758 2.140235 3.082291 3.520408 1.093971 2.757867 4.132551 4.088837 4.732258 6.173197 7.022991 5.926514 7.131395 8.028237 8.187998 8.998216 9.074621 7.877032 6.883318 8.452364 6.481503 8.123742 7.161758 3.116125 4.341203 1.770214 0.000000 4.780750 6.767629 3.951804 2.491287 7.288041 4.563238 2.179678 2.726205 2.831024 1.089757 3.491963 4.139494 2.789113 4.888655 4.746983 5.461851 4.429399 5.674771 6.365193 6.694140 7.310893 7.460993 6.683363 5.657578 7.480119 5.532265 7.379823 6.466550 2.412010 3.861062 1.772234 1.768707 0.000000 4.799293 5.179120 5.502268 5.332028 8.888574 7.468893 2.149418 3.069326 3.465311 2.813248 1.094413 3.292209 4.722417 3.990471 6.846573 7.752546 7.065299 7.580082 9.004147 8.689246 9.961951 9.827814 8.025905 7.344985 8.213664 6.806612 7.736594 7.019882 3.819598 3.673453 3.205700 2.588309 3.796409 0.000000 6.105683 6.377608 4.515532 4.925214 8.661693 6.399480 2.149211 3.500345 3.077341 2.756159 1.093721 4.076811 4.112478 5.134106 5.807279 6.949310 5.995723 6.995748 8.189879 8.258553 9.294989 9.334764 8.044467 7.513154 8.359194 7.294450 8.164786 7.637523 4.327588 3.092104 2.579008 3.053135 3.776665 1.770336 0.000000 5.196262 4.796496 4.595619 5.030125 7.844413 7.210063 2.181858 2.801489 2.705495 3.492429 1.090938 2.763938 4.110157 3.820036 6.025067 6.887937 6.574011 6.582652 8.235204 7.712608 9.162077 8.940333 7.071435 6.666943 7.139021 6.297275 6.799359 6.369437 3.843067 2.400972 3.789595 3.779766 4.339851 1.771113 1.769282 0.000000 3.855679 2.904655 4.737359 4.812398 6.250087 7.752782 2.994655 2.195450 2.735555 4.441167 3.040038 1.085157 4.056249 2.063702 6.086215 6.424119 6.928844 5.675097 7.765720 6.485530 8.373012 7.815151 5.237501 4.917078 5.058062 4.342091 4.507839 4.117025 3.091472 2.460296 5.138304 4.786660 4.841088 3.447397 3.987561 2.393728 0.000000 8.758011 9.287502 1.997440 3.753900 5.425319 3.091373 5.504125 5.728269 4.319370 5.815007 6.300866 6.700181 3.260867 7.912825 1.093145 2.150342 2.064732 3.083758 2.959983 4.311947 4.219667 4.784135 5.911096 5.962737 6.812664 6.910394 7.657148 7.704407 5.950596 4.258555 5.530952 6.907911 5.616849 7.339434 6.114891 6.367545 6.588554 0.000000 6.558357 6.825858 2.454076 3.121174 2.639267 5.129437 4.853475 4.180627 3.345847 5.644036 5.848153 4.707413 2.690602 5.661333 2.735969 2.161611 4.029581 1.081502 3.405617 2.140068 3.866852 3.395395 2.735633 2.972957 3.584249 3.943836 4.426214 4.580889 4.289928 3.288101 5.971162 6.605760 5.327542 6.756701 6.232272 5.649137 4.660249 3.256904 0.000000 9.591372 10.766053 4.130465 4.378191 5.248453 3.104856 7.265374 7.175310 6.149115 7.195484 8.445693 8.275964 4.721813 9.247998 2.745077 2.159301 2.654023 3.400681 1.083790 3.857563 2.149267 3.401094 6.054685 5.956586 7.304861 7.157540 8.309737 8.250301 6.934213 6.468174 7.070947 8.220274 6.554418 9.351929 8.419039 8.679156 8.464983 3.030210 4.307782 0.000000 10.183299 11.309202 5.854853 5.759146 4.528667 5.431216 8.805926 8.325564 7.566256 8.876494 10.078914 9.209091 6.233684 9.966073 4.682471 3.393573 4.943831 3.869189 2.147333 3.378842 1.083579 2.147443 5.610925 5.731257 6.862145 7.075284 8.014653 8.112339 7.938642 7.865062 8.983452 9.843348 8.119305 10.940512 10.254356 10.194751 9.436976 5.019925 4.950406 2.469449 0.000000 9.182765 9.940974 6.119374 5.932407 2.596989 6.906380 8.661547 7.803430 7.315719 9.050836 9.896467 8.335937 6.284067 8.889482 5.405652 3.879076 6.144199 3.400194 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8.220063 7.211216 3.863586 3.403077 3.401105 2.153913 2.152734 1.082773 4.301778 5.684713 7.895973 7.159014 6.697986 6.893760 7.744660 6.405798 4.125790 8.544957 5.514316 9.190569 9.130291 7.437421 4.298677 4.306780 2.485416 2.483038 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:3.3773,.366,1.7754;4.4455,-.6959,-1.071;-2.5862,1.7159,-1.2741;-1.8844,1.5788,.8741;-2.6319,-3.2398,-.4024;-4.8052,3.3648,.7488;.6519,2.9935,-.447;.9532,1.5531,-.0883;-.2907,1.8735,-.9101;.2336,3.9236,.6728;1.4509,3.6764,-1.5394;2.0495,.807,-.7347;-1.6183,1.7028,-.3015;3.0934,.263,-.1132;-3.9524,1.4926,-.8812;-4.2195,.0785,-.3715;-4.4055,2.5327,.0568;-3.297,-.9286,-.6341;-5.4043,-.2142,.3083;-3.5437,-2.2161,-.166;-5.6523,-1.5184,.7314;-4.7175,-2.5287,.5084;-1.2833,-3.0077,-.1301;-.8674,-2.1964,.926;-.3605,-3.6789,-.9278;.4966,-2.0605,1.176;1.001,-3.5386,-.6604;1.4343,-2.7291,.3894;.7531,1.3002,.9464;-.2544,1.6513,-1.9688;-.41,4.7188,.2845;1.124,4.3901,1.1044;-.2996,3.4062,1.4701;2.3907,4.0577,-1.1282;.8866,4.525,-1.9365;1.6865,3.007,-2.3679;2.0095,.7008,-1.8139;-4.5099,1.6522,-1.8079;-2.3795,-.7273,-1.1701;-6.1284,.566,.5122;-6.5712,-1.7459,1.2587;-4.8824,-3.5403,.8582;-1.5929,-1.6783,1.5399;-.7142,-4.2997,-1.7423;.8222,-1.4286,1.9936;1.7222,-4.0584,-1.2809;2.4927,-2.6179,.5891; 0.1905133 0.0844543 0.0671168 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= 1.21D-06 NBF= 1315 NBsUse= 1309 1.00D-06 EigRej= 9.75D-07 NBFU= 1309 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= 1436 1426 1426 1433 1436 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -6278.80714239785 -6278.88642507509 -0.079282677230 -6278.88629746647 0.000127608611 -6278.88676711415 -0.000469647672 -6278.88686859720 -0.000101483056 -6278.88687504230 -0.000006445094 -6278.88687594212 -0.000000899819 -6278.88687598604 -0.000000043929 -6278.88687600312 -0.000000017077 -6278.88687600390 -0.000000000782 -6278.88687600302 0.000000000882 -6278.88687600370 -0.000000000677 -6278.88687600 12 6.267485667628e+03 -2.227402668835e+04 6.058801222387e+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. 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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 -0.053177 -0.040960 -0.622723 -0.741361 -0.841211 -1.185608 0.434948 -0.099691 -0.325211 -0.552927 -0.513441 -0.112657 0.628825 0.060282 0.716894 0.742983 0.783290 -0.416263 -0.393235 0.446645 -0.152030 -0.436955 0.366699 -0.383139 -0.283451 0.418870 -0.214171 -0.308051 0.163786 0.140336 0.157835 0.154804 0.169650 0.159798 0.154494 0.161867 0.181590 0.193325 0.177027 0.164575 0.158177 0.167666 0.175548 0.161514 0.143047 0.155094 0.136692 -0.00000 0.8336 -0.0919 -5.4840 5.5477 -193.0684 -199.0510 -184.7425 18.4908 8.3351 -11.5402 -0.7811 -6.7638 7.5448 18.4908 8.3351 -11.5402 150.8905 -16.9116 6.7424 175.6097 -104.2091 -34.2614 92.2268 -5.2949 -41.9970 62.2063 -11222.3258 -5970.3200 -1243.1011 433.9259 101.2943 277.4428 9.2361 101.6567 36.7405 -3213.7145 -2118.9569 -1173.6309 -261.5900 72.1060 6.2696 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 2023-05-11T00:00:00.000 0 Single Point Deltamethrin-trans/CONF6 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-6278.886876 RMSD=5.474e-09 Dipole=-0.1774618,0.3370951,2.1491394 Quadrupole=-4.9245757,2.8101138,2.1144619,-11.6699089,10.2584012,8.3560019 PG=C01 [X(C22H19Br2N1O3)] 0 -3.2111655643 0.7722382674 -1.7939485995 0 -4.266141963 0.3646184339 1.2212715323 0 3.0990718954 1.2906268874 0.774544468 0 2.236020835 0.9977697459 -1.2980157636 0 2.1095399937 -3.6419093602 0.6677334609 0 5.4522667835 2.1477391121 -1.5627831302 0 0.1254197741 3.0737117473 -0.1083551437 0 -0.4772489997 1.6895420168 -0.2309374994 0 0.859587483 1.8615057655 0.4822700515 0 0.6391340387 3.7307008705 -1.3726876802 0 -0.4457140595 4.0531059978 0.897912738 0 -1.6509403838 1.2825469246 0.564775301 0 2.0821078438 1.3385345694 -0.1455017051 0 -2.8221009391 0.8814102266 0.0754984761 0 4.3640553267 0.7393421863 0.3662899327 0 4.31199089 -0.7571047972 0.0680562734 0 4.9461438405 1.5214179793 -0.7366347935 0 3.2302113151 -1.506677562 0.5175633172 0 5.365858752 -1.3790988863 -0.6057550279 0 3.1859240238 -2.8703318697 0.241937224 0 5.3227045101 -2.7528710016 -0.8345270885 0 4.225590475 -3.5086279783 -0.4230636454 0 0.8171915248 -3.1797035114 0.4170628932 0 0.4961310367 -2.4580673984 -0.7330309619 0 -0.1615416797 -3.5281756032 1.3438298554 0 -0.8286188358 -2.0827187974 -0.9464422317 0 -1.4842601618 -3.1515723737 1.112532838 0 -1.8222085884 -2.4272128793 -0.0304544531 0 -0.4033297069 1.2573745493 -1.2220659888 0 0.8542712693 1.8033941338 1.5630731823 0 1.4519346449 4.4241844665 -1.1360805091 0 -0.1701386722 4.3037761832 -1.8346779955 0 1.0034102903 3.0078251794 -2.1022923909 0 -1.3186479902 4.5566017349 0.4710433328 0 0.300567042 4.8157023858 1.1381996716 0 -0.7499366579 3.5700908539 1.8275852823 0 -1.5574915609 1.3240968411 1.6451025759 0 5.005276373 0.9108006994 1.2348536306 0 2.4097773824 -1.0481805679 1.0526486371 0 6.2131174363 -0.8004303156 -0.9548904763 0 6.1399855919 -3.2358280464 -1.3569707624 0 4.163754871 -4.571661355 -0.6207212947 0 1.2646971196 -2.1914265338 -1.4471707057 0 0.1192315302 -4.0867047429 2.2288008101 0 -1.0799502371 -1.5195589006 -1.837233625 0 -2.2484929569 -3.4197306163 1.8331420787 0 -2.8494193125 -2.1312174447 -0.2025641276