Gaussian 16 GINC-DEPAZ08 VALENTIN Optimization Deltamethrin CONF52 water EM64L-G16RevC.01 11-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 47 47 126 126 782 (5D, 7F) 6-311+G(d,p) 135 135 C1[X(C22H19Br2NO3)] C1[X(C22H19Br2NO3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=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:-.8524,-2.0219,-1.0936;1.0031,.2581,-2.2383;-1.7165,1.3532,1.0933;-3.0849,.3017,2.5029;2.2833,-1.9381,1.6828;.6638,3.624,1.252;-4.1271,1.2319,-.8349;-3.1066,.2226,-1.2369;-3.6049,.2474,.2022;-3.7824,2.6986,-.7674;-5.5493,.9829,-1.2775;-1.7329,.6027,-1.6274;-2.7998,.6234,1.3739;-.7083,-.2403,-1.6609;-.915,1.7663,2.1942;-.0788,.6466,2.7682;-.0428,2.8089,1.651;.7265,-.1062,1.9226;-.1138,.3881,4.1303;1.5075,-1.121,2.4556;.672,-.6311,4.6489;1.4858,-1.3849,3.8197;2.9632,-1.4501,.5927;3.0912,-2.3045,-.4931;3.5642,-.1981,.5877;3.8316,-1.9017,-1.5937;4.2872,.1976,-.5288;4.4269,-.648,-1.621;-3.4926,-.6366,-1.7782;-4.2974,-.5464,.4547;-2.752,2.9111,-.4942;-4.427,3.2035,-.0465;-3.9609,3.1557,-1.7421;-6.2567,1.4503,-.5907;-5.7805,-.0816,-1.3242;-5.7179,1.4054,-2.2694;-1.5586,1.6242,-1.9475;-1.5269,2.2224,2.9787;.7496,.1056,.861;-.7468,.9774,4.7809;.6542,-.8393,5.7101;2.1006,-2.1787,4.2241;2.6162,-3.2768,-.4734;3.4796,.4657,1.4387;3.9302,-2.5694,-2.4395;4.7526,1.1745,-.5356;4.997,-.3326,-2.4847; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/valentin/opt-b3lyp-pople.com-5086635/Gau-13076.inp" -scrdir="/temporal/valentin/opt-b3lyp-pople.com-5086635/" chk=/home/valentin/Almacen/Insecticides/G3/Deltamethrin/gaussian/water/CONF52/o #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 CONF52 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 1.8753 1.8737 1.336 1.423 1.208 1.3662 1.3743 1.1502 1.4905 1.5223 1.5082 1.5102 1.5231 1.4779 1.0863 1.4705 1.0833 1.0869 1.091 1.0913 1.0911 1.0903 1.0912 1.3272 1.0846 1.5108 1.4638 1.0945 1.3894 1.3868 1.387 1.0828 1.3876 1.0822 1.3896 1.385 1.0815 1.0824 1.3876 1.3887 1.3863 1.0823 1.3878 1.0826 1.3882 1.0821 1.3883 1.0821 1.0818 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 47 116.9199 121.1446 120.9364 117.0058 121.3317 114.5889 112.8765 122.2404 115.2571 123.3358 111.5597 113.7039 124.4216 114.4161 125.3045 114.6703 110.5891 114.7171 110.1555 109.2684 107.6708 107.3175 107.4362 110.8213 111.9115 110.3647 107.9257 107.8281 107.8384 124.1147 118.0113 117.8204 122.2191 114.5965 123.1843 114.5859 122.4463 122.9536 112.9892 104.7905 111.139 109.8214 110.2365 107.594 119.415 119.8236 120.7592 119.2731 120.204 120.5201 119.319 120.2502 120.4307 122.6816 116.7803 120.4849 120.584 119.9218 119.4939 119.5778 119.8064 120.6152 116.5958 122.4852 120.8195 119.4488 119.8974 120.6536 119.0425 121.0749 119.8821 120.468 119.3411 120.1854 120.7741 119.1122 120.1107 119.4377 120.3295 120.2327 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A81 A82 6 6 17 17 15 15 2 2 -1 -2 180.7876 estimate D2E/DX2|estimate D2E/DX2 178.4321 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 15 15 13 13 13 23 23 20 20 10 10 11 11 10 10 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 12 12 29 29 7 7 9 9 29 29 7 7 8 8 30 30 8 8 37 37 3 3 17 17 38 38 15 15 19 19 15 15 18 18 16 16 39 39 16 16 40 40 5 5 18 18 19 19 41 41 5 5 25 25 5 5 24 24 23 23 43 43 23 23 44 44 24 24 45 45 25 25 46 46 3 3 3 3 3 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 13 13 15 15 15 20 20 23 23 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 4 9 16 17 38 18 22 24 25 12 29 12 29 13 30 13 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 13 30 13 30 14 37 14 37 14 37 3 4 3 4 3 4 1 2 1 2 18 19 18 19 18 19 20 39 20 39 21 40 21 40 5 22 5 22 22 41 22 41 21 42 21 42 20 42 20 42 26 43 26 43 27 44 27 44 28 45 28 45 28 46 28 46 27 47 27 47 26 47 26 47 -1.2824 178.8342 74.9811 -165.482 -49.552 38.3047 -144.3388 -145.6286 37.9737 -1.9717 -147.3673 142.5317 -2.8639 3.3316 144.5248 -137.8444 3.3488 -31.5852 -153.2478 88.9486 40.7994 -80.8633 161.3332 -177.4252 60.9122 -56.8914 153.0423 32.5188 -87.5808 84.7834 -35.74 -155.8396 -59.6801 179.7965 59.6969 -1.0144 -144.0935 139.9973 -3.0818 162.0597 -20.6648 88.2173 -94.5072 -52.0612 125.2143 -52.8004 127.3175 20.43 -159.4522 164.7591 -15.123 -4.4112 177.0371 178.3085 -0.2432 52.02 -128.5092 -64.5758 114.895 177.0439 -3.4853 179.0831 -0.3195 -0.3826 -179.7852 -179.1392 0.752 0.3244 -179.7845 177.3175 0.0561 -3.2819 179.4567 0.0621 179.8434 -179.8289 -0.0475 -177.095 2.6492 0.3232 -179.9327 -0.3831 179.8749 179.8347 0.0926 -176.3062 3.562 0.1556 -179.9762 176.9428 -2.8082 0.6938 -179.0572 -0.8467 -179.9989 179.2861 0.1338 -0.8686 179.7525 178.8855 -0.4935 0.6749 -179.4672 179.82 -0.3221 0.1926 -179.6655 179.5653 -0.2927 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3932.0900139041 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= 1.32D-06 NBF= 782 NBsUse= 780 1.00D-06 EigRej= 7.17D-07 NBFU= 780 Berny optimization. local minimum Step number 24 out of a maximum of 250 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00103 0.00135 0.00527 0.00625 0.00768 0.01257 0.01564 0.01746 0.01937 0.02044 0.02071 0.02233 0.02238 0.02244 0.02245 0.02246 0.02247 0.02250 0.02255 0.02256 0.02260 0.02263 0.02269 0.02274 0.02305 0.02383 0.02468 0.02648 0.03024 0.03171 0.03611 0.03725 0.04162 0.05149 0.05502 0.05654 0.05737 0.05859 0.05970 0.06587 0.07733 0.07795 0.08264 0.09253 0.09785 0.10068 0.11237 0.13030 0.13404 0.15463 0.15950 0.15954 0.15994 0.15996 0.15999 0.16000 0.16001 0.16002 0.16003 0.16011 0.16020 0.16034 0.16055 0.16059 0.16117 0.17259 0.18630 0.19168 0.19740 0.20066 0.20397 0.21970 0.21997 0.22048 0.22437 0.23293 0.23510 0.23794 0.24121 0.24394 0.24827 0.25082 0.25374 0.25678 0.26410 0.28320 0.30504 0.31119 0.31420 0.31557 0.32076 0.33375 0.34332 0.34637 0.34669 0.34678 0.34699 0.34772 0.35028 0.35231 0.35375 0.35460 0.35597 0.35698 0.35705 0.35716 0.35740 0.35748 0.35769 0.35778 0.35827 0.35875 0.36439 0.37204 0.40044 0.41960 0.43243 0.43322 0.43621 0.46334 0.47356 0.47535 0.47699 0.47741 0.47826 0.48078 0.48451 0.48770 0.51221 0.57440 0.58272 0.62379 0.99099 1.34162 1.87106 -1.11858148e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 3.61338 3.61143 2.55577 2.73617 2.30337 2.62105 2.63273 2.18022 2.83412 2.91009 2.86448 2.86712 2.91429 2.80123 2.05222 2.78108 2.04554 2.05715 2.06678 2.06776 2.06741 2.06439 2.06837 2.51373 2.04975 2.86868 2.77312 2.06398 2.63682 2.63458 2.62959 2.04455 2.63445 2.04725 2.63400 2.63056 2.04749 2.04696 2.63138 2.63294 2.63071 2.04648 2.63486 2.04582 2.63704 2.04848 2.63649 2.04873 2.04798 2.03728 2.10635 2.10406 2.04705 2.09858 2.00462 1.97817 2.13586 2.01967 2.15221 1.93784 1.98236 2.16537 2.00467 2.18526 2.00983 1.92794 1.98120 1.91532 1.90726 1.88557 1.88856 1.88334 1.92784 1.95008 1.91662 1.89202 1.88625 1.88944 2.17662 2.06150 2.04476 2.13315 1.99303 2.15699 2.00529 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-0.00009 0.00005 -0.00008 -0.00019 -0.00024 -0.00020 -0.00025 -0.00019 -0.00024 -0.00009 -0.00004 -0.00004 0.00001 0.00005 0.00006 -0.00000 0.00000 0.00009 0.00004 0.00004 -0.00000 0.00003 0.00000 0.00002 -0.00000 -0.00005 -0.00004 -0.00002 -0.00000 -0.00002 -0.00004 0.00001 -0.00001 -0.00003 -0.00001 -0.00001 0.00001 0.00006 0.00001 0.00003 -0.00002 -0.00002 0.00002 -0.00005 -0.00000 -0.00002 -0.00002 0.00003 0.00002 0.00004 0.00002 -0.00000 -0.00002 -0.00002 0.00000 -0.00001 0.00001 3.61338 3.61143 2.55577 2.73615 2.30337 2.62106 2.63273 2.18022 2.83412 2.91008 2.86448 2.86712 2.91424 2.80124 2.05223 2.78107 2.04554 2.05716 2.06678 2.06776 2.06740 2.06439 2.06837 2.51372 2.04975 2.86870 2.77312 2.06398 2.63681 2.63458 2.62959 2.04455 2.63445 2.04725 2.63399 2.63057 2.04749 2.04696 2.63138 2.63294 2.63071 2.04648 2.63486 2.04582 2.63704 2.04848 2.63649 2.04873 2.04798 2.03726 2.10632 2.10407 2.04706 2.09854 2.00463 1.97819 2.13587 2.01967 2.15219 1.93785 1.98235 2.16527 2.00472 2.18526 2.00989 1.92793 1.98119 1.91533 1.90725 1.88558 1.88857 1.88334 1.92783 1.95008 1.91662 1.89202 1.88625 1.88945 2.17659 2.06152 2.04477 2.13317 1.99302 2.15699 2.00528 2.14099 2.13648 1.96035 1.82667 1.91557 1.94609 1.92590 1.88564 2.08596 2.08849 2.10864 2.07589 2.10239 2.10490 2.08462 2.09490 2.10363 2.13429 2.03623 2.11090 2.10121 2.09359 2.08838 2.08509 2.08028 2.11782 2.02735 2.13932 2.11466 2.08228 2.08208 2.11881 2.07531 2.10275 2.10510 2.10113 2.08423 2.09769 2.10609 2.08025 2.09683 2.08675 2.09876 2.09768 3.15497 3.11643 0.00877 -3.12777 1.33560 -2.83348 -0.81370 0.75387 -2.45094 -2.61443 0.59191 -0.05327 -2.60523 2.48286 -0.06909 0.05453 2.51736 -2.40372 0.05911 -0.59706 -2.70870 1.51260 0.66018 -1.45146 2.76983 3.12796 1.01633 -1.04556 2.66625 0.55860 -1.53821 1.46701 -0.64065 -2.73746 -1.03843 3.13710 1.04029 -0.00268 -2.50761 2.43995 -0.06498 2.85481 -0.31431 1.56194 -1.60718 -0.86510 2.24897 -0.94278 2.20395 0.32259 -2.81387 2.85237 -0.28409 -0.07396 3.10101 3.09492 -0.01329 0.87084 -2.25628 -1.17323 1.98284 3.01433 -0.11279 -3.13175 0.01258 -0.00480 3.13953 3.12960 -0.00305 0.00267 -3.12998 3.07925 0.00353 -0.06508 -3.14080 0.00079 -3.13909 3.13340 -0.00647 -3.07943 0.05974 -0.00015 3.13902 -0.00204 -3.14115 3.13785 -0.00127 -3.08142 0.06711 -0.00359 -3.13825 3.08935 -0.05972 0.01568 -3.13339 -0.01018 -3.13448 3.12433 0.00003 -0.01422 3.13241 3.13485 -0.00170 0.01155 -3.12812 3.13572 -0.00395 0.00081 3.14048 3.13732 -0.00620 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000004 0.001468 0.000293 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.349484e-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 1.9121 1.9111 1.3525 1.4479 1.2189 1.387 1.3932 1.1537 1.4997 1.54 1.5158 1.5172 1.5422 1.4823 1.086 1.4717 1.0825 1.0886 1.0937 1.0942 1.094 1.0924 1.0945 1.3302 1.0847 1.518 1.4675 1.0922 1.3953 1.3942 1.3915 1.0819 1.3941 1.0834 1.3939 1.392 1.0835 1.0832 1.3925 1.3933 1.3921 1.083 1.3943 1.0826 1.3955 1.084 1.3952 1.0841 1.0837 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 13 20 8 8 9 9 10 7 7 9 9 12 7 7 8 8 13 7 7 7 31 31 32 7 7 7 34 34 35 8 8 14 3 3 4 1 1 2 3 3 3 16 16 17 15 15 18 16 16 20 16 16 21 5 5 18 19 19 22 20 20 21 5 5 24 23 23 26 23 23 27 24 24 28 25 25 28 26 26 27 3 5 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 15 23 10 11 10 11 11 12 29 12 29 29 13 30 13 30 30 31 32 33 32 33 33 34 35 36 35 36 36 14 37 37 4 9 9 2 12 12 16 17 38 17 38 38 18 19 19 20 39 39 21 40 40 18 22 22 22 41 41 21 42 42 24 25 25 26 43 43 27 44 44 28 45 45 28 46 46 27 47 47 116.7277 120.6851 120.5537 117.2876 120.2397 114.8563 113.3407 122.3755 115.7185 123.3123 111.0302 113.5808 124.0663 114.8592 125.2065 115.1547 110.4627 113.5145 109.7397 109.278 108.0353 108.2065 107.9072 110.4569 111.7315 109.8141 108.4045 108.0742 108.2572 124.7114 118.1151 117.1558 122.2205 114.1922 123.5866 114.8945 122.6699 122.4104 112.3199 104.6597 109.7539 111.5041 110.346 108.0385 119.5165 119.6618 120.8163 118.9399 120.4578 120.6021 119.4401 120.0292 120.5287 122.2869 116.6663 120.9457 120.3906 119.9539 119.6555 119.4669 119.1912 121.3418 116.1586 122.5741 121.161 119.3059 119.2946 121.3983 118.9063 120.4791 120.6132 120.386 119.4174 120.1891 120.6703 119.1898 120.1393 119.5619 120.2502 120.1879 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A81 6 17 15 2 -1 180.7672 -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 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86.6611 37.8224 -83.1654 158.6974 179.2171 58.2293 -59.9079 152.7658 32.006 -88.132 84.0529 -36.7068 -156.8448 -59.5 179.7403 59.6023 -0.1619 -143.6789 139.7918 -3.7251 163.5777 -17.9988 89.5022 -92.0742 -49.558 128.8656 -54.0169 126.2775 18.4855 -161.2201 163.4248 -16.2808 -4.2397 177.6804 177.323 -0.7569 49.9062 -129.2616 -67.2097 113.6226 172.7194 -6.4484 -179.4309 0.7231 -0.2729 179.881 179.3098 -0.1785 0.1531 -179.3352 176.423 0.1998 -3.7311 -179.9543 0.0436 -179.8565 179.5293 -0.3708 -176.4352 3.4251 -0.0079 179.8525 -0.1155 -179.9728 179.7849 -0.0724 -176.5503 3.8459 -0.2049 -179.8088 177.0034 -3.4219 0.8964 -179.5289 -0.5816 -179.5934 179.0136 0.0019 -0.814 179.4752 179.6118 -0.0989 0.6595 -179.229 179.6637 -0.2248 0.0476 179.9362 179.7556 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0667843089 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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0.1761316 0.1234166 0.0983891 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 800 800 800 800 800 MxSgAt= 47 MxSgA2= 47. 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= 1.33D-06 NBF= 782 NBsUse= 780 1.00D-06 EigRej= 7.85D-07 NBFU= 780 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 800 800 800 800 800 MxSgAt= 47 MxSgA2= 47. 1 1.44735372e+00 -5.44060214e-01 -3.13173383e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 35 35 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001591073 -0.014910435 0.005325141 0.013363446 0.005557793 -0.004586331 0.001285428 0.003994906 -0.012007837 -0.004900103 -0.004659193 0.017566396 0.000702282 -0.012496472 0.002459527 0.004987903 0.005773265 -0.002857011 -0.003571641 0.004703293 -0.003062491 0.002477212 -0.002127229 -0.007942341 -0.001576813 -0.005632593 0.008372211 0.001584810 0.004433778 0.000422652 -0.003970994 -0.001347285 -0.000912598 -0.002157124 0.003245531 -0.002061760 -0.006168141 -0.002511479 -0.011330402 -0.006287655 0.005697819 -0.000123983 0.006646051 0.005895229 0.008081973 -0.000560701 -0.000041287 0.000419683 -0.003299595 -0.001088969 0.001576721 -0.000247699 0.000761267 -0.006200201 -0.002483886 0.002937129 0.003803437 -0.003811287 0.005161429 0.005443595 -0.000253164 -0.000847012 0.005021284 0.002030927 -0.004027747 0.002645787 0.003087660 0.002462066 -0.006741570 -0.001199720 -0.004818007 -0.000734766 0.000746886 0.003925508 0.003738750 0.000671351 -0.003190464 -0.003658773 0.002280794 0.004378313 0.000191528 0.002771362 0.001273856 -0.003938207 0.000842724 -0.000591512 0.000196824 0.000768200 0.000454455 0.001313932 0.001674168 -0.001716912 0.001450526 -0.001404052 0.000433365 0.001534174 -0.000628230 0.000417667 -0.002077265 -0.000987460 0.001254247 0.001596648 0.000064073 -0.001762763 0.000023344 0.000287142 0.001234713 -0.001989512 0.000730186 -0.000063234 0.000336454 -0.001084955 -0.001432163 -0.001555945 0.000078708 -0.000298131 0.000078721 -0.000774933 0.000477274 0.000218334 -0.000123015 -0.000291817 0.001488453 0.000939030 -0.000721330 -0.001034992 -0.000916490 -0.000160186 0.001227054 -0.001216600 -0.000747378 0.000705328 0.000013593 -0.000839337 -0.001185550 0.000590971 0.001389651 -0.000040506 0.000590425 0.000460381 -0.001196435 0.017566396 0.004087127 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -6278.80102819623 -6278.80103574862 -0.000007552389 -6278.80103561071 0.000000137910 -6278.80103590734 -0.000000296628 -6278.80103590983 -0.000000002488 -6278.80103591032 -0.000000000495 -6278.80103591123 -0.000000000902 -6278.80103591106 0.000000000164 -6278.80103591054 0.000000000518 -6278.80103591 9 6.267811856757e+03 -2.275714665572e+04 6.300607991542e+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) PT426965.900S 2023-05-11T20:31:27.000 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 0.020213 0.104598 0.188682 -0.297594 -0.001514 -0.332236 -0.194371 0.112029 -0.164311 -0.601942 -0.276095 -0.472193 -0.301587 0.009038 0.405771 0.788821 -0.395771 1.022496 -0.428776 -0.937141 -0.218266 -0.592473 -0.248388 -0.128240 0.098058 -0.128482 -0.161196 -0.233097 0.212439 0.203256 0.149469 0.168987 0.170538 0.165572 0.161486 0.170917 0.209851 0.246125 0.171747 0.162861 0.172045 0.169851 0.162977 0.177991 0.162301 0.164283 0.161272 -0.00000 -482.84357 -482.84036 -62.49629 -62.49306 -56.31674 -56.31362 -56.31278 -56.31256 -56.30948 -56.30932 -19.19171 -19.17279 -19.12978 -14.33717 -10.32444 -10.29123 -10.27336 -10.24906 -10.24189 -10.23694 -10.20682 -10.20674 -10.20106 -10.20024 -10.19907 -10.18897 -10.18588 -10.18407 -10.18391 -10.17864 -10.17748 -10.17694 -10.17525 -10.17205 -10.15932 -10.15898 -8.70598 -8.70277 -6.53765 -6.53474 -6.52446 -6.52390 -6.52101 -6.52060 -2.64853 -2.64555 -2.64482 -2.64441 -2.64167 -2.64137 -2.63393 -2.63393 -2.63048 -2.63047 -1.13289 -1.08732 -1.04251 -0.93665 -0.89855 -0.88109 -0.86345 -0.85946 -0.81679 -0.78587 -0.77248 -0.76091 -0.75628 -0.75351 -0.73704 -0.72826 -0.69364 -0.67088 -0.64888 -0.63167 -0.61492 -0.59964 -0.59423 -0.57658 -0.55880 -0.55095 -0.54043 -0.51837 -0.50580 -0.49642 -0.49302 -0.48952 -0.48303 -0.47753 -0.47537 -0.46202 -0.45291 -0.44535 -0.44151 -0.43753 -0.42904 -0.42120 -0.41833 -0.41197 -0.40941 -0.40286 -0.39689 -0.38941 -0.38401 -0.38234 -0.38034 -0.37601 -0.37416 -0.36919 -0.36328 -0.36256 -0.35875 -0.34982 -0.34705 -0.34085 -0.32989 -0.32416 -0.31392 -0.30566 -0.30191 -0.28994 -0.28345 -0.27131 -0.26502 -0.26083 -0.24750 -0.23226 -0.04686 -0.04572 -0.03667 -0.02707 -0.01858 -0.01260 -0.00785 -0.00357 -0.00012 0.00314 0.01198 0.01380 0.01560 0.01945 0.02798 0.02927 0.03118 0.03548 0.03721 0.04592 0.04677 0.04866 0.05123 0.05257 0.05369 0.06006 0.06259 0.06954 0.07195 0.07443 0.07716 0.07933 0.08203 0.08391 0.08818 0.09072 0.09409 0.09956 0.10079 0.10364 0.10705 0.10792 0.11233 0.11369 0.11656 0.11835 0.12291 0.12389 0.12582 0.12946 0.13185 0.13417 0.13750 0.13784 0.13995 0.14198 0.14541 0.14607 0.14910 0.15353 0.15573 0.15808 0.16067 0.16343 0.16666 0.16931 0.17056 0.17421 0.17594 0.17920 0.18176 0.18251 0.18582 0.18946 0.19050 0.19385 0.19826 0.19878 0.20141 0.20221 0.20554 0.20690 0.20809 0.21054 0.21278 0.21630 0.21898 0.22019 0.22187 0.22495 0.22596 0.22621 0.22680 0.22808 0.23382 0.23486 0.23670 0.23776 0.23830 0.24125 0.24262 0.24681 0.24769 0.25193 0.25316 0.25530 0.25797 0.25907 0.26086 0.26487 0.26570 0.26608 0.26932 0.27139 0.27336 0.27972 0.28123 0.28376 0.28600 0.28750 0.29124 0.29170 0.29468 0.30104 0.30184 0.30474 0.30726 0.30806 0.31553 0.31701 0.31794 0.31861 0.32347 0.32630 0.32931 0.33393 0.33597 0.34307 0.34627 0.34840 0.35118 0.35415 0.35719 0.35963 0.36687 0.36820 0.37461 0.37520 0.38228 0.38975 0.39323 0.39612 0.40322 0.40699 0.40972 0.41257 0.41962 0.42388 0.42993 0.43976 0.44121 0.45041 0.45263 0.45867 0.46074 0.46889 0.47812 0.48499 0.48639 0.49902 0.50536 0.51262 0.51676 0.52202 0.52989 0.53263 0.54003 0.54208 0.55012 0.55526 0.55930 0.56089 0.56449 0.56701 0.56851 0.57944 0.57955 0.58095 0.59062 0.59680 0.59931 0.60391 0.60611 0.61327 0.61760 0.62047 0.62936 0.63048 0.63650 0.63876 0.64215 0.64470 0.65152 0.65323 0.65760 0.66431 0.66629 0.67064 0.67238 0.67993 0.68181 0.68596 0.68756 0.69079 0.69400 0.69880 0.70218 0.70654 0.70769 0.71078 0.71393 0.71623 0.72203 0.72291 0.72960 0.72994 0.73373 0.73993 0.74235 0.74540 0.74740 0.75471 0.75788 0.76097 0.76602 0.76818 0.77814 0.77961 0.78083 0.79195 0.79638 0.80100 0.80191 0.80413 0.80949 0.81830 0.82511 0.82666 0.83077 0.83312 0.83702 0.84296 0.84855 0.85022 0.85848 0.86088 0.86960 0.87183 0.87869 0.88882 0.89605 0.89781 0.90397 0.90835 0.91682 0.92093 0.92921 0.93475 0.94198 0.94890 0.95334 0.96147 0.96466 0.96843 0.97148 0.97348 0.99019 0.99873 1.00344 1.00929 1.01937 1.02662 1.03216 1.03771 1.04330 1.04885 1.05688 1.06245 1.07080 1.07402 1.07733 1.08811 1.09179 1.09778 1.10522 1.11112 1.11436 1.12653 1.13525 1.13947 1.14338 1.14949 1.15359 1.16553 1.17970 1.19206 1.20136 1.21000 1.22881 1.23363 1.23608 1.26162 1.27983 1.29473 1.30341 1.30980 1.31725 1.33435 1.34290 1.34812 1.36185 1.36542 1.37471 1.39390 1.39843 1.40329 1.41406 1.42238 1.42877 1.45102 1.46510 1.47557 1.48437 1.48586 1.48896 1.49530 1.50869 1.51559 1.52001 1.52555 1.52819 1.53662 1.54998 1.55413 1.56304 1.56919 1.57503 1.57638 1.57764 1.58479 1.58579 1.59238 1.60173 1.60304 1.61641 1.62806 1.63249 1.64261 1.65060 1.65856 1.66435 1.66674 1.67147 1.68053 1.68342 1.69203 1.69505 1.70483 1.70824 1.71778 1.72543 1.73003 1.74055 1.74552 1.74833 1.75325 1.76305 1.76756 1.76986 1.78093 1.78925 1.79518 1.81017 1.81930 1.82771 1.83313 1.83925 1.84855 1.85770 1.86392 1.87121 1.87877 1.89585 1.90662 1.91358 1.91872 1.92405 1.93110 1.93697 1.94117 1.94900 1.95064 1.95667 1.95744 1.97605 1.97956 1.98053 1.98715 2.00024 2.00418 2.01254 2.01455 2.01920 2.02509 2.03395 2.04681 2.05601 2.06297 2.07105 2.08229 2.08570 2.08789 2.09357 2.09507 2.10095 2.10389 2.11404 2.12297 2.13762 2.14652 2.16058 2.17243 2.18737 2.19095 2.20142 2.21139 2.21803 2.22986 2.23380 2.25694 2.26221 2.26765 2.28487 2.30292 2.32633 2.32898 2.34358 2.34717 2.35861 2.40396 2.41356 2.42081 2.43583 2.43733 2.44740 2.45672 2.46122 2.47478 2.48105 2.49503 2.50689 2.51636 2.52325 2.53159 2.54202 2.55862 2.56891 2.58933 2.61555 2.62925 2.63317 2.63876 2.65374 2.66420 2.66966 2.67836 2.70098 2.71123 2.72304 2.72463 2.72832 2.73563 2.73896 2.74639 2.76167 2.76236 2.76722 2.77295 2.77707 2.77764 2.78819 2.78892 2.79236 2.79978 2.80672 2.80916 2.82050 2.83017 2.83299 2.84041 2.84897 2.85594 2.85702 2.86885 2.87912 2.88732 2.89493 2.90259 2.91709 2.92447 2.92639 2.93927 2.94494 2.95222 2.95886 2.96723 2.97141 2.98651 2.99934 3.00664 3.01433 3.04797 3.06860 3.07170 3.08788 3.09662 3.10550 3.10644 3.11565 3.12795 3.13779 3.16164 3.16354 3.17617 3.19171 3.20635 3.22328 3.22968 3.24336 3.25946 3.28117 3.29730 3.32836 3.35082 3.35933 3.37970 3.39006 3.39793 3.41983 3.45388 3.46462 3.52121 3.54388 3.55324 3.58223 3.60493 3.62558 3.64206 3.65295 3.68213 3.70206 3.70645 3.73088 3.79076 3.80403 3.82896 3.84370 3.85665 3.91859 3.97562 3.99046 3.99953 4.01522 4.02706 4.03768 4.08736 4.10210 4.11212 4.14404 4.15549 4.17235 4.17860 4.18384 4.19263 4.21423 4.22434 4.23984 4.24789 4.26276 4.27564 4.29316 4.31393 4.34714 4.42178 4.55078 4.56628 4.57748 4.59579 4.64480 4.84466 4.85634 5.11632 5.16078 5.17055 5.24499 5.43529 5.44413 5.65287 5.87967 5.90544 6.83239 6.86651 7.61798 7.64050 7.67247 7.71950 7.77193 7.78233 23.57254 23.61344 23.63939 23.77753 23.80928 23.87914 23.88963 23.94796 23.95232 23.96017 23.97275 23.97646 23.99646 24.00519 24.07267 24.07732 24.09149 24.10433 24.18361 24.19821 24.22122 24.35253 35.87452 48.07701 48.10498 49.93657 49.98037 50.02011 289.81364 289.83562 289.86590 289.91474 289.98822 290.003341020 .904281020 .94042 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 0.018094 0.092926 0.172195 -0.305539 -0.010434 -0.319474 -0.197763 0.108861 -0.136830 -0.595910 -0.272633 -0.513351 -0.313030 0.090798 0.446874 0.805732 -0.469263 0.996446 -0.421850 -0.953232 -0.226893 -0.568936 -0.247915 -0.128571 0.153960 -0.169503 -0.214245 -0.209459 0.213453 0.205120 0.148803 0.168949 0.171927 0.167291 0.162797 0.172452 0.212739 0.245374 0.170065 0.165931 0.174732 0.172086 0.164333 0.180068 0.164473 0.166010 0.162341 -0.00000 1.39764863e+00 -5.79860421e-01 -3.57619233e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.5525 -1.4739 -0.9090 3.9520 -172.8508 -175.3229 -203.6076 -7.8387 2.1090 -0.3049 11.0763 8.6042 -19.6805 -7.8387 2.1090 -0.3049 82.9652 -29.4444 -117.6701 -26.3034 -115.5419 26.5882 -22.5289 -77.8902 -17.0626 28.0259 -8583.3411 -4325.8769 -2499.4428 38.3202 -54.8839 57.7428 -69.2303 -95.3033 -122.2995 -2147.1163 -1706.9756 -1183.3624 56.3849 103.3793 4.3658 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ08 VALENTIN Optimization Deltamethrin CONF52 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 CONF52 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/gaussian/water/CONF52/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 3 3 4 5 5 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 15 15 15 16 16 18 18 19 19 20 21 21 22 23 23 24 24 25 25 26 26 27 27 28 14 14 13 15 13 20 23 17 8 9 10 11 9 12 29 13 30 31 32 33 34 35 36 14 37 16 17 38 18 19 20 39 21 40 22 22 41 42 24 25 26 43 27 44 28 45 28 46 47 1.9121 1.9111 1.3525 1.4479 1.2189 1.387 1.3932 1.1537 1.4997 1.54 1.5158 1.5172 1.5422 1.4823 1.086 1.4717 1.0825 1.0886 1.0937 1.0942 1.094 1.0924 1.0945 1.3302 1.0847 1.518 1.4675 1.0922 1.3953 1.3942 1.3915 1.0819 1.3941 1.0834 1.3939 1.392 1.0835 1.0832 1.3925 1.3933 1.3921 1.083 1.3943 1.0826 1.3955 1.084 1.3952 1.0841 1.0837 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 13 20 8 8 9 9 10 7 7 9 9 12 7 7 8 8 13 7 7 7 31 31 32 7 7 7 34 34 35 8 8 14 3 3 4 1 1 2 3 3 3 16 16 17 15 15 18 16 16 20 16 16 21 5 5 18 19 19 22 20 20 21 5 5 24 23 23 26 23 23 27 24 24 28 25 25 28 26 26 27 3 5 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 15 23 10 11 10 11 11 12 29 12 29 29 13 30 13 30 30 31 32 33 32 33 33 34 35 36 35 36 36 14 37 37 4 9 9 2 12 12 16 17 38 17 38 38 18 19 19 20 39 39 21 40 40 18 22 22 22 41 41 21 42 42 24 25 25 26 43 43 27 44 44 28 45 45 28 46 46 27 47 47 116.7277 120.6851 120.5537 117.2876 120.2397 114.8563 113.3407 122.3755 115.7185 123.3123 111.0302 113.5808 124.0663 114.8592 125.2065 115.1547 110.4627 113.5145 109.7397 109.278 108.0353 108.2065 107.9072 110.4569 111.7315 109.8141 108.4045 108.0742 108.2572 124.7114 118.1151 117.1558 122.2205 114.1922 123.5866 114.8945 122.6699 122.4104 112.3199 104.6597 109.7539 111.5041 110.346 108.0385 119.5165 119.6618 120.8163 118.9399 120.4578 120.6021 119.4401 120.0292 120.5287 122.2869 116.6663 120.9457 120.3906 119.9539 119.6555 119.4669 119.1912 121.3418 116.1586 122.5741 121.161 119.3059 119.2946 121.3983 118.9063 120.4791 120.6132 120.386 119.4174 120.1891 120.6703 119.1898 120.1393 119.5619 120.2502 120.1879 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A81 A82 6 6 17 17 15 15 2 2 -1 -2 180.7672 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.5596 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 15 15 13 13 13 23 23 20 20 10 10 11 11 10 10 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 12 12 29 29 7 7 9 9 29 29 7 7 8 8 30 30 8 8 37 37 3 3 17 17 38 38 15 15 19 19 15 15 18 18 16 16 39 39 16 16 40 40 5 5 18 18 19 19 41 41 5 5 25 25 5 5 24 24 23 23 43 43 23 23 44 44 24 24 45 45 25 25 46 46 3 3 3 3 3 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 13 13 15 15 15 20 20 23 23 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 4 9 16 17 38 18 22 24 25 12 29 12 29 13 30 13 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 13 30 13 30 14 37 14 37 14 37 3 4 3 4 3 4 1 2 1 2 18 19 18 19 18 19 20 39 20 39 21 40 21 40 5 22 5 22 22 41 22 41 21 42 21 42 20 42 20 42 26 43 26 43 27 44 27 44 28 45 28 45 28 46 28 46 27 47 27 47 26 47 26 47 0.5079 -179.2023 76.5158 -162.354 -46.6304 43.1749 -140.4496 -149.7827 33.9285 -3.0498 -149.2658 142.2565 -3.9595 3.1232 144.2383 -137.7249 3.3902 -34.214 -155.2017 86.6611 37.8224 -83.1654 158.6974 179.2171 58.2293 -59.9079 152.7658 32.006 -88.132 84.0529 -36.7068 -156.8448 -59.5 179.7403 59.6023 -0.1619 -143.6789 139.7918 -3.7251 163.5777 -17.9988 89.5022 -92.0742 -49.558 128.8656 -54.0169 126.2775 18.4855 -161.2201 163.4248 -16.2808 -4.2397 177.6804 177.323 -0.7569 49.9062 -129.2616 -67.2097 113.6226 172.7194 -6.4484 -179.4309 0.7231 -0.2729 179.881 179.3098 -0.1785 0.1531 -179.3352 176.423 0.1998 -3.7311 -179.9543 0.0436 -179.8565 179.5293 -0.3708 -176.4352 3.4251 -0.0079 179.8525 -0.1155 -179.9728 179.7849 -0.0724 -176.5503 3.8459 -0.2049 -179.8088 177.0034 -3.4219 0.8964 -179.5289 -0.5816 -179.5934 179.0136 0.0019 -0.814 179.4752 179.6118 -0.0989 0.6595 -179.229 179.6637 -0.2248 0.0476 179.9362 179.7556 -0.3558 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00052 0.00147 0.00205 0.00265 0.00401 0.00869 0.01210 0.01612 0.01728 0.01734 0.01744 0.01788 0.01823 0.01871 0.01949 0.01987 0.02103 0.02207 0.02218 0.02314 0.02360 0.02461 0.02563 0.02611 0.02757 0.02841 0.02928 0.02981 0.03170 0.03256 0.03324 0.04150 0.04309 0.04425 0.04501 0.04554 0.04635 0.04792 0.05244 0.05976 0.06078 0.06229 0.07643 0.07833 0.08285 0.08780 0.09406 0.10134 0.10596 0.10769 0.10834 0.11049 0.11125 0.11370 0.11615 0.11844 0.12079 0.12121 0.12291 0.12328 0.12386 0.12433 0.13951 0.14096 0.14752 0.15205 0.15646 0.16184 0.17221 0.17377 0.17772 0.18050 0.18159 0.18529 0.19046 0.19244 0.19416 0.19656 0.20256 0.21532 0.21949 0.22179 0.22404 0.23272 0.24545 0.24922 0.26308 0.26660 0.28221 0.29074 0.29979 0.30290 0.31605 0.31797 0.32276 0.32914 0.32998 0.33088 0.33283 0.33389 0.33721 0.33856 0.34171 0.34785 0.35027 0.35537 0.35553 0.35623 0.35669 0.35759 0.35831 0.35891 0.36044 0.36050 0.36105 0.36206 0.36524 0.37718 0.39282 0.40873 0.41281 0.43232 0.45538 0.46082 0.46294 0.46511 0.46630 0.48677 0.50729 0.52087 0.61276 0.63598 0.78551 1.21110 2.06371 Angle between quadratic step and forces= 77.42 degrees. 1 2 0.00038628 0.00000013 0.00000004 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 3.61338 3.61143 2.55577 2.73617 2.30337 2.62105 2.63273 2.18022 2.83412 2.91009 2.86448 2.86712 2.91429 2.80123 2.05222 2.78108 2.04554 2.05715 2.06678 2.06776 2.06741 2.06439 2.06837 2.51373 2.04975 2.86868 2.77312 2.06398 2.63682 2.63458 2.62959 2.04455 2.63445 2.04725 2.63400 2.63056 2.04749 2.04696 2.63138 2.63294 2.63071 2.04648 2.63486 2.04582 2.63704 2.04848 2.63649 2.04873 2.04798 2.03728 2.10635 2.10406 2.04705 2.09858 2.00462 1.97817 2.13586 2.01967 2.15221 1.93784 1.98236 2.16537 2.00467 2.18526 2.00983 1.92794 1.98120 1.91532 1.90726 1.88557 1.88856 1.88334 1.92784 1.95008 1.91662 1.89202 1.88625 1.88944 2.17662 2.06150 2.04476 2.13315 1.99303 2.15699 2.00529 2.14099 2.13647 1.96035 1.82666 1.91557 1.94611 1.92590 1.88563 2.08596 2.08849 2.10864 2.07589 2.10239 2.10490 2.08462 2.09490 2.10362 2.13431 2.03621 2.11090 2.10121 2.09359 2.08838 2.08509 2.08028 2.11781 2.02735 2.13932 2.11466 2.08228 2.08208 2.11880 2.07531 2.10276 2.10510 2.10113 2.08423 2.09770 2.10609 2.08026 2.09683 2.08675 2.09876 2.09767 3.15498 3.11645 0.00886 -3.12767 1.33545 -2.83361 -0.81385 0.75354 -2.45131 -2.61420 0.59216 -0.05323 -2.60518 2.48284 -0.06911 0.05451 2.51743 -2.40375 0.05917 -0.59715 -2.70878 1.51252 0.66013 -1.45151 2.76979 3.12793 1.01629 -1.04559 2.66627 0.55861 -1.53819 1.46700 -0.64066 -2.73746 -1.03847 3.13706 1.04026 -0.00283 -2.50767 2.43983 -0.06502 2.85497 -0.31414 1.56211 -1.60700 -0.86495 2.24913 -0.94277 2.20396 0.32263 -2.81382 2.85230 -0.28415 -0.07400 3.10111 3.09487 -0.01321 0.87103 -2.25604 -1.17303 1.98309 3.01452 -0.11255 -3.13166 0.01262 -0.00476 3.13952 3.12955 -0.00312 0.00267 -3.12999 3.07916 0.00349 -0.06512 -3.14080 0.00076 -3.13909 3.13338 -0.00647 -3.07938 0.05978 -0.00014 3.13902 -0.00202 -3.14112 3.13784 -0.00126 -3.08138 0.06712 -0.00358 -3.13826 3.08929 -0.05972 0.01565 -3.13337 -0.01015 -3.13450 3.12438 0.00003 -0.01421 3.13243 3.13482 -0.00173 0.01151 -3.12814 3.13572 -0.00392 0.00083 3.14048 3.13733 -0.00621 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 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Displacement|RMS Displacement| 0.000016 0.000004 0.001999 0.000386 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.295215e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 814 A 782 A 782 1276 814 126 126 3909.9778742227 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 -0.0669130556 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 3.222565 0.000000 4.188076 4.453164 0.000000 4.965002 6.338342 2.252267 0.000000 4.028004 4.595858 5.208741 5.919829 0.000000 6.415438 4.895336 3.312930 5.177507 5.962154 0.000000 4.687339 5.447840 3.105409 3.639064 7.518687 5.770474 0.000000 3.231900 4.271750 2.942525 3.775342 6.393993 5.686189 1.499749 0.000000 3.873931 5.272436 2.371983 2.374071 6.386041 5.571774 1.539951 1.542174 0.000000 5.628084 5.588285 3.084647 4.103016 7.974926 4.960665 1.515820 2.618826 2.649593 0.000000 5.639998 6.710650 4.548240 4.593138 8.798489 7.235767 1.517217 2.576351 2.576357 2.534172 0.000000 2.858603 2.854258 2.817234 4.391602 5.684937 4.847415 2.612939 1.482350 2.662078 3.065277 3.871657 0.000000 4.213244 5.315815 1.352455 1.218888 5.696924 4.608144 2.660126 2.676024 1.471684 3.129779 3.857149 3.204952 0.000000 1.912117 1.911087 3.353978 4.894785 4.678461 5.089779 3.836175 2.492491 3.515741 4.362155 5.035073 1.330208 3.833484 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6.134512 8.365906 7.300029 3.863315 3.400879 3.404747 2.155357 2.154435 1.083744 8.606274 9.871477 8.789714 10.522904 9.717053 11.681258 10.952374 10.969614 6.975143 9.004687 5.529645 9.399617 9.293723 7.508490 4.306853 4.301205 2.486530 2.484476 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:.0095,-1.5157,-1.9028;-1.0255,-2.1407,1.0843;2.0301,1.0752,.6942;3.079,2.2583,-.9097;-2.7561,1.3585,-1.3411;.5708,1.7494,3.591;4.22,-1.0456,.1025;2.9023,-1.4862,-.4621;3.4423,-.0859,-.817;4.3615,-.7398,1.5804;5.4736,-1.6409,-.5109;1.7083,-1.7069,.3882;2.8551,1.1879,-.3715;.4605,-1.79,-.065;1.4077,2.2937,1.1677;.2569,2.7352,.2815;.9496,1.9738,2.5246;-.733,1.8162,-.0686;.2108,4.0476,-.1867;-1.7759,2.2307,-.8912;-.8404,4.4442,-1.012;-1.8373,3.5396,-1.3664;-3.3282,.4259,-.4786;-3.761,-.7631,-1.0599;-3.5351,.6839,.8748;-4.4079,-1.7109,-.2717;-4.1714,-.2806,1.6552;-4.6101,-1.478,1.0892;2.9555,-2.1528,-1.3178;3.8447,.0121,-1.8171;3.4682,-.3001,2.0205;5.1924,-.0459,1.7362;4.5892,-1.6639,2.1204;6.3173,-.9535,-.3993;5.3413,-1.855,-1.5739;5.7277,-2.5759,-.0018;1.8571,-1.8349,1.455;2.1559,3.086,1.2413;-.6904,.7986,.2965;.9919,4.7477,.0844;-.8832,5.4615,-1.3824;-2.6608,3.831,-2.007;-3.5815,-.9337,-2.1142;-3.2007,1.6153,1.3137;-4.7398,-2.64,-.7209;-4.3271,-.0882,2.7107;-5.1028,-2.2227,1.7033; 0.1761316 0.1234166 0.0983891 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= 1.33D-06 NBF= 782 NBsUse= 780 1.00D-06 EigRej= 7.85D-07 NBFU= 780 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 800 800 800 800 800 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -6278.80103591122 -6278.80103591082 0.000000000402 -6278.80103591 2 6.267811857033e+03 -2.275714665873e+04 6.300607994276e+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. 14518 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= 770000000 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= 3.15D+02 5.78D+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= 6.91D+01 9.35D-01. 141 vectors produced by pass 2 Test12= 8.24D-14 1.00D-09 XBig12= 1.59D+00 8.36D-02. 141 vectors produced by pass 3 Test12= 8.24D-14 1.00D-09 XBig12= 1.06D-02 7.96D-03. 141 vectors produced by pass 4 Test12= 8.24D-14 1.00D-09 XBig12= 2.87D-05 4.51D-04. 133 vectors produced by pass 5 Test12= 8.24D-14 1.00D-09 XBig12= 5.47D-08 1.33D-05. 61 vectors produced by pass 6 Test12= 8.24D-14 1.00D-09 XBig12= 1.02D-10 8.40D-07. 3 vectors produced by pass 7 Test12= 8.24D-14 1.00D-09 XBig12= 1.90D-13 3.13D-08. 2 vectors produced by pass 8 Test12= 8.24D-14 1.00D-09 XBig12= 3.93D-16 1.35D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 904 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 441.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 454.768 44.558 443.804 3.019 -30.804 425.736 465.740 52.309 475.707 3.406 -37.118 487.280 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT227187.600S 2023-05-11T23:09:19.000 -482.84357 -482.84036 -62.49629 -62.49306 -56.31674 -56.31362 -56.31278 -56.31256 -56.30948 -56.30932 -19.19171 -19.17279 -19.12978 -14.33717 -10.32444 -10.29123 -10.27336 -10.24906 -10.24189 -10.23694 -10.20682 -10.20674 -10.20106 -10.20024 -10.19907 -10.18897 -10.18588 -10.18407 -10.18391 -10.17864 -10.17748 -10.17694 -10.17525 -10.17205 -10.15932 -10.15898 -8.70598 -8.70277 -6.53765 -6.53474 -6.52446 -6.52390 -6.52101 -6.52060 -2.64853 -2.64555 -2.64482 -2.64441 -2.64167 -2.64137 -2.63393 -2.63393 -2.63048 -2.63047 -1.13289 -1.08732 -1.04251 -0.93665 -0.89855 -0.88109 -0.86345 -0.85946 -0.81679 -0.78587 -0.77248 -0.76091 -0.75628 -0.75351 -0.73704 -0.72826 -0.69364 -0.67088 -0.64888 -0.63167 -0.61492 -0.59964 -0.59423 -0.57658 -0.55880 -0.55095 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1.37471 1.39390 1.39843 1.40329 1.41406 1.42238 1.42877 1.45102 1.46510 1.47557 1.48437 1.48586 1.48896 1.49530 1.50869 1.51559 1.52001 1.52555 1.52819 1.53662 1.54998 1.55413 1.56304 1.56919 1.57503 1.57638 1.57764 1.58479 1.58579 1.59238 1.60173 1.60304 1.61641 1.62806 1.63249 1.64261 1.65060 1.65856 1.66435 1.66674 1.67147 1.68053 1.68342 1.69203 1.69505 1.70483 1.70824 1.71778 1.72543 1.73003 1.74055 1.74552 1.74833 1.75325 1.76305 1.76756 1.76986 1.78093 1.78925 1.79518 1.81017 1.81930 1.82771 1.83313 1.83925 1.84855 1.85770 1.86392 1.87121 1.87877 1.89585 1.90662 1.91358 1.91872 1.92405 1.93110 1.93697 1.94117 1.94900 1.95064 1.95667 1.95744 1.97605 1.97956 1.98053 1.98715 2.00024 2.00418 2.01254 2.01455 2.01920 2.02509 2.03395 2.04681 2.05601 2.06297 2.07105 2.08229 2.08570 2.08789 2.09357 2.09507 2.10095 2.10389 2.11404 2.12297 2.13762 2.14652 2.16058 2.17243 2.18737 2.19095 2.20142 2.21139 2.21803 2.22986 2.23380 2.25694 2.26221 2.26765 2.28487 2.30292 2.32633 2.32898 2.34358 2.34717 2.35861 2.40396 2.41356 2.42081 2.43583 2.43733 2.44740 2.45672 2.46122 2.47478 2.48105 2.49503 2.50689 2.51636 2.52325 2.53159 2.54202 2.55862 2.56891 2.58933 2.61555 2.62925 2.63317 2.63876 2.65374 2.66420 2.66966 2.67836 2.70098 2.71123 2.72304 2.72463 2.72832 2.73563 2.73896 2.74639 2.76167 2.76236 2.76722 2.77295 2.77707 2.77764 2.78819 2.78892 2.79236 2.79978 2.80672 2.80916 2.82050 2.83017 2.83299 2.84041 2.84897 2.85594 2.85702 2.86885 2.87912 2.88732 2.89493 2.90259 2.91709 2.92447 2.92639 2.93927 2.94494 2.95222 2.95886 2.96723 2.97141 2.98651 2.99934 3.00664 3.01433 3.04797 3.06860 3.07170 3.08788 3.09662 3.10550 3.10644 3.11565 3.12795 3.13779 3.16164 3.16354 3.17617 3.19171 3.20635 3.22328 3.22968 3.24336 3.25946 3.28117 3.29730 3.32836 3.35082 3.35933 3.37970 3.39006 3.39793 3.41983 3.45388 3.46462 3.52121 3.54388 3.55324 3.58223 3.60493 3.62558 3.64206 3.65295 3.68213 3.70206 3.70645 3.73088 3.79076 3.80403 3.82896 3.84370 3.85665 3.91859 3.97562 3.99046 3.99953 4.01522 4.02706 4.03768 4.08736 4.10210 4.11212 4.14404 4.15549 4.17235 4.17860 4.18384 4.19263 4.21423 4.22434 4.23984 4.24789 4.26276 4.27564 4.29316 4.31393 4.34714 4.42178 4.55078 4.56628 4.57748 4.59579 4.64480 4.84466 4.85634 5.11632 5.16078 5.17055 5.24499 5.43529 5.44413 5.65287 5.87967 5.90544 6.83239 6.86651 7.61798 7.64050 7.67247 7.71950 7.77193 7.78233 23.57254 23.61344 23.63939 23.77753 23.80928 23.87914 23.88963 23.94796 23.95232 23.96017 23.97275 23.97645 23.99646 24.00519 24.07267 24.07732 24.09149 24.10433 24.18361 24.19821 24.22122 24.35253 35.87452 48.07701 48.10498 49.93657 49.98037 50.02011 289.81364 289.83562 289.86590 289.91474 289.98822 290.003341020 .904281020 .94042 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 0.018094 0.092926 0.172195 -0.305539 -0.010434 -0.319474 -0.197763 0.108861 -0.136830 -0.595910 -0.272633 -0.513351 -0.313030 0.090798 0.446874 0.805732 -0.469263 0.996446 -0.421850 -0.953232 -0.226893 -0.568936 -0.247915 -0.128571 0.153960 -0.169503 -0.214245 -0.209459 0.213453 0.205120 0.148803 0.168949 0.171927 0.167291 0.162797 0.172452 0.212739 0.245374 0.170065 0.165931 0.174732 0.172086 0.164333 0.180068 0.164473 0.166010 0.162341 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 0.018094 0.092926 0.172195 -0.305539 -0.010434 -0.319474 -0.197763 0.322315 0.068290 -0.106230 0.229907 -0.300612 -0.313030 0.090798 0.692248 0.805732 -0.469263 1.166511 -0.255919 -0.953232 -0.052161 -0.396850 -0.247915 0.035762 0.334028 -0.005030 -0.048235 -0.047118 0.00000 1.39764882e+00 -5.79860698e-01 -3.57619299e-01 4.54768218e+02 4.45581059e+01 4.43804000e+02 3.01917435e+00 -3.08042063e+01 4.25735571e+02 -7.1567 0.0052 0.0064 0.0098 5.2702 9.1191 10.9192 24.0364 29.4021 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 8.6623 23.6685 28.9469 41.7055 47.3055 52.9522 62.4985 67.4844 69.9160 75.9577 89.9820 98.8585 122.4466 143.3914 160.3778 184.8847 193.7518 210.4175 215.6749 230.8333 242.9110 257.3946 270.1735 280.8367 314.5497 320.5899 321.7423 379.6873 395.7252 410.8400 420.1256 424.3223 427.9150 446.5664 462.8962 474.1148 498.0231 543.4509 553.0756 571.0903 583.5511 594.0578 627.0085 640.8359 664.7058 667.3412 700.9053 706.2615 721.6698 749.0343 756.8605 774.1132 796.3283 811.4189 838.7548 843.1241 853.1653 868.7198 886.5335 904.4753 917.2402 923.8761 953.2795 968.4695 975.7808 985.0900 986.7433 999.5544 1000.8277 1003.9343 1013.9454 1016.0114 1017.2423 1026.2790 1042.3576 1058.1709 1077.9734 1100.6302 1109.0043 1138.2827 1160.6320 1161.5750 1173.6067 1185.8022 1187.0323 1219.4907 1226.9098 1257.3091 1278.7697 1283.3294 1314.8533 1324.6221 1328.7578 1337.9247 1347.7416 1348.4718 1354.3139 1372.8045 1410.0581 1417.1937 1432.4821 1469.6343 1471.1574 1479.2856 1481.6859 1494.4498 1500.2771 1511.4172 1516.6687 1621.5068 1625.4164 1637.7159 1638.8817 1650.4217 1680.6625 2322.6456 3021.4409 3031.9969 3082.7019 3085.9997 3087.2512 3099.7860 3133.0781 3136.2719 3170.2732 3171.4849 3178.7187 3182.2062 3182.2486 3189.8620 3193.3138 3198.9185 3201.1418 3202.9054 3210.4065 10.4644 6.7878 8.9550 12.7195 12.5671 6.2200 6.6198 8.2617 4.0038 7.2886 7.2405 6.6415 3.9297 5.0602 5.4733 3.8470 3.7661 2.5537 2.4708 4.0719 2.9209 2.9139 2.8082 2.3311 5.6956 6.0701 5.0606 5.4087 3.0185 5.4280 3.0354 4.9231 5.3755 3.7885 3.4761 3.7580 3.1832 4.5375 7.4003 4.4363 7.7647 5.7210 6.3329 6.0672 4.8560 4.9527 2.1150 2.1675 4.9764 3.3919 3.6861 1.9824 5.6818 1.6883 1.2911 4.2806 5.0302 2.8080 1.9715 1.5530 1.4317 1.5104 2.7698 4.4099 1.9170 1.4241 1.3583 2.7170 1.3720 1.3018 5.7425 2.7988 2.2683 3.0796 2.0689 2.2242 1.3406 1.4944 1.6203 1.7333 2.5833 1.8715 1.0982 1.1372 1.1461 2.3427 2.9692 2.9432 2.3351 2.5941 1.1999 2.4262 1.9075 1.5353 1.9237 1.8583 2.0781 1.5136 1.3378 1.4539 1.7031 2.6608 1.0428 1.0494 2.3716 1.0905 1.1434 2.3143 2.3705 5.8589 6.1332 5.9153 6.4899 8.3024 11.1131 12.6704 1.0354 1.0398 1.1025 1.1019 1.0845 1.1029 1.0873 1.0974 1.0865 1.0886 1.0898 1.0889 1.0882 1.0933 1.0925 1.0943 1.0970 1.0974 1.0908 0.0005 0.0022 0.0044 0.0130 0.0166 0.0103 0.0152 0.0222 0.0115 0.0248 0.0345 0.0382 0.0347 0.0613 0.0829 0.0775 0.0833 0.0666 0.0677 0.1278 0.1015 0.1137 0.1208 0.1083 0.3320 0.3676 0.3086 0.4594 0.2785 0.5398 0.3157 0.5222 0.5799 0.4451 0.4388 0.4977 0.4652 0.7896 1.3337 0.8525 1.5579 1.1895 1.4669 1.4680 1.2641 1.2995 0.6122 0.6370 1.5270 1.1212 1.2441 0.6999 2.1229 0.6549 0.5351 1.7928 2.1573 1.2486 0.9129 0.7485 0.7097 0.7596 1.4830 2.4370 1.0754 0.8142 0.7792 1.5994 0.8097 0.7730 3.4784 1.7022 1.3829 1.9110 1.3244 1.4674 0.9178 1.0666 1.1741 1.3232 2.0503 1.4878 0.8912 0.9422 0.9514 2.0527 2.6334 2.7413 2.2498 2.5171 1.2222 2.5081 1.9843 1.6192 2.0587 1.9909 2.2457 1.6807 1.5672 1.7205 2.0591 3.3859 1.3298 1.3530 3.0676 1.4350 1.5163 3.1149 3.2128 9.0762 9.5469 9.3477 10.2703 13.3243 18.4946 40.2724 5.5692 5.6318 6.1730 6.1826 6.0899 6.2437 6.2885 6.3598 6.4339 6.4514 6.4881 6.4968 6.4926 6.5545 6.5637 6.5979 6.6234 6.6329 6.6241 0.7434 0.9711 0.5190 1.7980 1.7494 1.3684 0.5393 3.2672 0.7975 4.4658 2.9433 4.8004 0.9292 2.5867 2.0564 2.7614 3.1096 0.6656 2.1104 1.9346 2.2109 7.6450 1.1861 8.7346 2.9589 7.6906 5.9335 5.5152 4.6374 11.5939 1.8117 17.9867 22.3408 2.3446 8.1103 16.0316 27.4926 12.7770 8.5663 18.1422 1.0636 3.3591 2.7278 4.4089 7.7790 7.5884 77.7992 34.3266 45.6268 10.4703 90.3054 140.1890 16.7329 56.2721 4.9710 84.4303 23.8449 53.9748 8.4116 48.4202 8.1971 8.7690 71.5064 44.2365 13.8075 2.6005 0.2621 17.7061 1.2487 0.7113 0.2732 26.9559 18.5350 142.8324 22.6168 175.5100 115.0555 18.9115 4.6584 68.7018 37.4385 35.7066 2.3552 12.9287 26.7012 173.9836 86.8494 616.0177 331.7187 163.8635 3.8617 23.3534 19.0888 27.3230 6.8725 1.8532 54.6994 36.8990 12.0109 21.5947 18.3081 56.1180 2.2031 11.0767 20.2654 17.4205 0.4069 274.7495 31.9759 217.6219 25.7615 14.9150 10.7498 35.1475 964.9857 27.1949 43.1683 57.4964 11.7975 73.1773 7.9786 43.8051 2.8413 19.1645 0.6101 14.5302 14.6408 3.2599 2.3874 29.3825 8.5816 7.1963 0.9715 6.0895 5.5045 0.07 0.24 0.02 -0.00 -0.02 -0.06 -0.04 -0.07 -0.04 -0.01 -0.10 -0.04 -0.13 0.01 0.07 -0.05 -0.03 -0.06 0.02 -0.05 0.08 0.05 -0.10 0.04 0.02 -0.09 0.02 -0.05 -0.01 0.07 0.06 -0.02 0.14 0.03 -0.12 0.01 -0.01 -0.09 -0.02 0.03 0.01 -0.01 -0.03 -0.06 -0.06 -0.02 -0.06 -0.08 -0.04 -0.04 -0.06 -0.08 -0.03 0.01 0.05 -0.09 -0.17 -0.07 -0.03 -0.01 0.06 -0.09 -0.19 -0.00 -0.06 -0.10 -0.08 -0.01 0.09 -0.09 -0.01 0.10 -0.03 -0.01 0.10 -0.04 -0.02 0.13 0.02 -0.03 0.12 0.02 -0.03 0.14 0.10 -0.12 0.06 0.06 -0.11 0.04 -0.08 -0.04 0.03 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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:-.8001,-2.0499,-1.0806;1.054,.3396,-2.1928;-1.7399,1.393,1.1109;-3.144,.3862,2.5557;2.1995,-1.9783,1.6068;.5806,3.7509,1.2861;-4.1493,1.2206,-.8408;-3.1025,.2141,-1.2155;-3.6254,.2511,.2349;-3.8091,2.696,-.7695;-5.5691,.9527,-1.3037;-1.724,.606,-1.5942;-2.8418,.6676,1.4089;-.6842,-.2228,-1.6321;-.9183,1.8168,2.2252;-.0665,.6873,2.7758;-.09,2.9009,1.6847;.7012,-.0835,1.9021;-.0739,.4216,4.1443;1.4683,-1.1235,2.4182;.699,-.626,4.6431;1.473,-1.4011,3.7842;2.9413,-1.4819,.5371;3.0904,-2.3337,-.5543;3.5708,-.2394,.5732;3.8794,-1.9327,-1.6289;4.3461,.1552,-.5164;4.5048,-.6853,-1.6186;-3.4621,-.668,-1.737;-4.307,-.5473,.4987;-2.7953,2.8918,-.4247;-4.5013,3.2023,-.0908;-3.9247,3.1418,-1.7621;-6.2875,1.4207,-.6241;-5.7844,-.1173,-1.3498;-5.7201,1.3762,-2.3016;-1.5472,1.6357,-1.8859;-1.5502,2.2342,3.0122;.7012,.1266,.8407;-.683,1.0214,4.8098;.6976,-.8414,5.705;2.0788,-2.2189,4.155;2.5849,-3.2914,-.552;3.4533,.411,1.4306;3.9914,-2.5916,-2.4823;4.831,1.1247,-.4969;5.1084,-.3702,-2.4618; 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 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:-.8001,-2.0499,-1.0806;1.054,.3396,-2.1928;-1.7399,1.393,1.1109;-3.144,.3862,2.5557;2.1995,-1.9783,1.6068;.5806,3.7509,1.2861;-4.1493,1.2206,-.8408;-3.1025,.2141,-1.2155;-3.6254,.2511,.2349;-3.8091,2.696,-.7695;-5.5691,.9527,-1.3037;-1.724,.606,-1.5942;-2.8418,.6676,1.4089;-.6842,-.2228,-1.6321;-.9183,1.8168,2.2252;-.0665,.6873,2.7758;-.09,2.9009,1.6847;.7012,-.0835,1.9021;-.0739,.4216,4.1443;1.4683,-1.1235,2.4182;.699,-.626,4.6431;1.473,-1.4011,3.7842;2.9413,-1.4819,.5371;3.0904,-2.3337,-.5543;3.5708,-.2394,.5732;3.8794,-1.9327,-1.6289;4.3461,.1552,-.5164;4.5048,-.6853,-1.6186;-3.4621,-.668,-1.737;-4.307,-.5473,.4987;-2.7953,2.8918,-.4247;-4.5013,3.2023,-.0908;-3.9247,3.1418,-1.7621;-6.2875,1.4207,-.6241;-5.7844,-.1173,-1.3498;-5.7201,1.3762,-2.3016;-1.5472,1.6357,-1.886;-1.5502,2.2342,3.0122;.7012,.1266,.8407;-.683,1.0214,4.8098;.6976,-.8414,5.705;2.0788,-2.2189,4.155;2.5849,-3.2914,-.552;3.4533,.411,1.4306;3.9914,-2.5916,-2.4823;4.831,1.1247,-.4969;5.1084,-.3702,-2.4618; oldchk=/home/valentin/Almacen/Insecticides/G3/Deltamethrin/gaussian/water/CONF5 #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 CONF52 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 3909.9778742227 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 -0.0669130556 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.222565 0.000000 4.188076 4.453164 0.000000 4.965002 6.338342 2.252267 0.000000 4.028004 4.595858 5.208741 5.919829 0.000000 6.415438 4.895336 3.312930 5.177507 5.962154 0.000000 4.687339 5.447840 3.105409 3.639064 7.518687 5.770474 0.000000 3.231900 4.271750 2.942525 3.775342 6.393993 5.686189 1.499749 0.000000 3.873931 5.272436 2.371983 2.374071 6.386041 5.571774 1.539951 1.542174 0.000000 5.628084 5.588285 3.084647 4.103016 7.974926 4.960665 1.515820 2.618826 2.649593 0.000000 5.639998 6.710650 4.548240 4.593138 8.798489 7.235767 1.517217 2.576351 2.576357 2.534172 0.000000 2.858603 2.854258 2.817234 4.391602 5.684937 4.847415 2.612939 1.482350 2.662078 3.065277 3.871657 0.000000 4.213244 5.315815 1.352455 1.218888 5.696924 4.608144 2.660126 2.676024 1.471684 3.129779 3.857149 3.204952 0.000000 1.912117 1.911087 3.353978 4.894785 4.678461 5.089779 3.836175 2.492491 3.515741 4.362155 5.035073 1.330208 3.833484 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5.517352 7.549071 7.034220 6.237134 7.788137 8.783263 6.803839 4.966962 6.438477 3.798583 2.407854 4.670574 2.794237 1.394091 2.406141 0.000000 5.408689 6.239407 5.027599 5.101032 2.366829 5.794814 7.737805 6.967125 6.428129 8.088459 9.001028 6.570820 5.342217 5.947925 4.301579 2.783589 5.035707 2.423612 2.417589 1.393851 1.392034 0.000000 4.115531 3.785765 5.523448 6.677996 1.393181 5.789302 7.712221 6.517316 6.798215 8.045505 9.041188 5.537721 6.230964 4.408511 5.350456 4.331729 5.451145 2.972606 5.072161 2.415978 4.756088 3.564544 0.000000 3.936173 3.738732 6.324059 7.479168 2.364406 6.834381 8.070211 6.729080 7.239170 8.540951 9.292451 5.735991 6.932058 4.457059 6.404833 5.493806 6.521477 4.099400 6.299336 3.596100 5.970656 4.723147 1.392468 0.000000 5.011718 3.784162 5.581896 7.029227 2.443843 5.037041 7.983102 6.923679 7.220757 8.054931 9.406438 5.783268 6.530101 4.792508 5.206581 4.351973 4.949585 3.166126 5.145240 2.933632 4.996139 4.007561 1.393294 2.426529 0.000000 4.712962 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6.134512 8.365906 7.300029 3.863315 3.400879 3.404747 2.155357 2.154435 1.083744 8.606274 9.871477 8.789714 10.522904 9.717053 11.681258 10.952374 10.969614 6.975143 9.004687 5.529645 9.399617 9.293723 7.508490 4.306853 4.301205 2.486530 2.484476 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:.0095,-1.5157,-1.9028;-1.0255,-2.1407,1.0843;2.0301,1.0752,.6942;3.079,2.2583,-.9097;-2.7561,1.3585,-1.3411;.5708,1.7494,3.591;4.22,-1.0456,.1025;2.9023,-1.4862,-.4621;3.4423,-.0859,-.817;4.3615,-.7398,1.5804;5.4736,-1.6409,-.5109;1.7083,-1.7069,.3882;2.8551,1.1879,-.3715;.4605,-1.79,-.065;1.4077,2.2937,1.1677;.2569,2.7352,.2815;.9496,1.9738,2.5246;-.733,1.8162,-.0686;.2108,4.0476,-.1867;-1.7759,2.2307,-.8912;-.8404,4.4442,-1.012;-1.8373,3.5396,-1.3664;-3.3282,.4259,-.4786;-3.761,-.7631,-1.0599;-3.5351,.6839,.8748;-4.4079,-1.7109,-.2717;-4.1714,-.2806,1.6552;-4.6101,-1.478,1.0892;2.9555,-2.1528,-1.3178;3.8447,.0121,-1.8171;3.4682,-.3001,2.0205;5.1924,-.0459,1.7362;4.5892,-1.6639,2.1204;6.3173,-.9535,-.3993;5.3413,-1.855,-1.5739;5.7277,-2.5759,-.0018;1.8571,-1.8349,1.455;2.1559,3.086,1.2413;-.6904,.7986,.2965;.9919,4.7477,.0844;-.8832,5.4615,-1.3824;-2.6608,3.831,-2.007;-3.5815,-.9337,-2.1142;-3.2007,1.6153,1.3137;-4.7398,-2.64,-.7209;-4.3271,-.0882,2.7107;-5.1028,-2.2227,1.7033; 0.1761316 0.1234166 0.0983891 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= 1.33D-06 NBF= 782 NBsUse= 780 1.00D-06 EigRej= 7.85D-07 NBFU= 780 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 800 800 800 800 800 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -6278.80103591092 -6278.80103591 1 6.267811857242e+03 -2.275714666342e+04 6.300607998762e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245379432 LenY= 4244716022 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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1.57764 1.58479 1.58579 1.59238 1.60173 1.60304 1.61641 1.62806 1.63249 1.64261 1.65060 1.65856 1.66435 1.66674 1.67147 1.68053 1.68342 1.69203 1.69505 1.70483 1.70824 1.71778 1.72543 1.73003 1.74055 1.74552 1.74833 1.75325 1.76305 1.76756 1.76986 1.78093 1.78925 1.79518 1.81017 1.81930 1.82771 1.83313 1.83925 1.84855 1.85770 1.86392 1.87121 1.87877 1.89585 1.90662 1.91358 1.91872 1.92405 1.93110 1.93697 1.94117 1.94900 1.95064 1.95667 1.95744 1.97605 1.97956 1.98053 1.98715 2.00024 2.00418 2.01254 2.01455 2.01920 2.02509 2.03395 2.04681 2.05601 2.06297 2.07105 2.08229 2.08570 2.08789 2.09357 2.09507 2.10095 2.10389 2.11404 2.12297 2.13762 2.14652 2.16058 2.17243 2.18737 2.19095 2.20142 2.21139 2.21803 2.22986 2.23380 2.25694 2.26221 2.26765 2.28487 2.30292 2.32633 2.32898 2.34358 2.34717 2.35861 2.40396 2.41356 2.42081 2.43583 2.43733 2.44740 2.45672 2.46122 2.47478 2.48105 2.49503 2.50689 2.51636 2.52325 2.53159 2.54202 2.55862 2.56891 2.58933 2.61555 2.62925 2.63317 2.63876 2.65374 2.66420 2.66966 2.67836 2.70098 2.71123 2.72304 2.72463 2.72832 2.73563 2.73896 2.74639 2.76167 2.76236 2.76722 2.77295 2.77707 2.77764 2.78819 2.78892 2.79236 2.79978 2.80672 2.80916 2.82050 2.83017 2.83299 2.84041 2.84897 2.85594 2.85702 2.86885 2.87912 2.88732 2.89493 2.90259 2.91709 2.92447 2.92639 2.93927 2.94494 2.95222 2.95886 2.96723 2.97141 2.98651 2.99934 3.00664 3.01433 3.04797 3.06860 3.07170 3.08788 3.09662 3.10550 3.10644 3.11565 3.12795 3.13779 3.16164 3.16354 3.17617 3.19171 3.20635 3.22328 3.22968 3.24336 3.25946 3.28117 3.29730 3.32836 3.35082 3.35933 3.37970 3.39006 3.39793 3.41983 3.45388 3.46462 3.52121 3.54388 3.55324 3.58223 3.60493 3.62558 3.64206 3.65295 3.68213 3.70206 3.70645 3.73088 3.79076 3.80403 3.82896 3.84370 3.85665 3.91859 3.97562 3.99046 3.99953 4.01522 4.02706 4.03768 4.08736 4.10210 4.11212 4.14404 4.15549 4.17235 4.17860 4.18384 4.19263 4.21423 4.22434 4.23984 4.24789 4.26276 4.27564 4.29316 4.31393 4.34714 4.42178 4.55078 4.56628 4.57748 4.59579 4.64480 4.84466 4.85634 5.11632 5.16078 5.17055 5.24499 5.43529 5.44413 5.65287 5.87967 5.90544 6.83239 6.86651 7.61798 7.64050 7.67247 7.71950 7.77193 7.78233 23.57254 23.61344 23.63939 23.77753 23.80928 23.87914 23.88963 23.94796 23.95232 23.96017 23.97275 23.97645 23.99646 24.00519 24.07267 24.07732 24.09149 24.10433 24.18361 24.19821 24.22122 24.35253 35.87452 48.07701 48.10498 49.93657 49.98037 50.02011 289.81364 289.83562 289.86590 289.91474 289.98822 290.003341020 .904281020 .94042 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 0.018094 0.092926 0.172195 -0.305539 -0.010434 -0.319475 -0.197763 0.108861 -0.136830 -0.595910 -0.272633 -0.513351 -0.313030 0.090798 0.446874 0.805732 -0.469263 0.996446 -0.421850 -0.953232 -0.226893 -0.568936 -0.247915 -0.128571 0.153960 -0.169503 -0.214245 -0.209459 0.213453 0.205120 0.148803 0.168949 0.171927 0.167291 0.162797 0.172452 0.212739 0.245374 0.170065 0.165931 0.174732 0.172086 0.164333 0.180068 0.164473 0.166010 0.162341 -0.00000 3.5525 -1.4739 -0.9090 3.9520 -172.8508 -175.3229 -203.6076 -7.8387 2.1090 -0.3049 11.0763 8.6042 -19.6805 -7.8387 2.1090 -0.3049 82.9652 -29.4444 -117.6702 -26.3034 -115.5419 26.5882 -22.5289 -77.8902 -17.0626 28.0259 -8583.3412 -4325.8769 -2499.4429 38.3202 -54.8839 57.7428 -69.2303 -95.3033 -122.2996 -2147.1163 -1706.9756 -1183.3624 56.3849 103.3793 4.3658 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ08 VALENTIN 2023-05-11T00:00:00.000 0 Wavefunction Deltamethrin CONF52 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-6278.8010359 RMSD=4.050e-09 Dipole=-1.4771406,0.0196476,-0.4849968 Quadrupole=5.9335796,-11.6112743,5.6776947,-7.2042074,6.6129143,1.0608469 PG=C01 [X(C22H19Br2N1O3)] 0 -0.8000908712 -2.0499479992 -1.0805939682 0 1.0540429769 0.3396152559 -2.1928435926 0 -1.7399486622 1.3930267406 1.1108828002 0 -3.1440203006 0.386155956 2.5557007191 0 2.199520133 -1.9782716903 1.6067865012 0 0.5806378071 3.7509230798 1.2861185922 0 -4.1492918264 1.2205985472 -0.8407567416 0 -3.1025030615 0.2140917749 -1.215489824 0 -3.6253750797 0.2510673711 0.2348686557 0 -3.8091116031 2.6960333396 -0.7694854051 0 -5.569118698 0.9527476566 -1.3036759635 0 -1.7239724849 0.6060469876 -1.5941520389 0 -2.8418125971 0.6676215652 1.4089067728 0 -0.6842129662 -0.2227568982 -1.6320784269 0 -0.9182550937 1.8168188951 2.2251952609 0 -0.0664622457 0.6873209408 2.7757695985 0 -0.0899969137 2.9009455536 1.6846976771 0 0.7012465398 -0.083546531 1.9020567678 0 -0.0738567197 0.4215802239 4.1443467947 0 1.4683191401 -1.1234859909 2.4182420581 0 0.6989514406 -0.6260235599 4.6431282433 0 1.4730292077 -1.4010949838 3.7841602694 0 2.9413068398 -1.4818758027 0.5370683495 0 3.0904087645 -2.3336948128 -0.5543255491 0 3.5707583074 -0.2393958629 0.5731588885 0 3.8794014022 -1.9327010496 -1.6288806278 0 4.3461208651 0.1552351718 -0.5164164082 0 4.5048007713 -0.6852691374 -1.6186293402 0 -3.4621340313 -0.6679637318 -1.737044365 0 -4.3070194685 -0.5473350143 0.4987200904 0 -2.7952953157 2.8918494372 -0.4246962347 0 -4.5013192802 3.2023484243 -0.0907664536 0 -3.9247335873 3.1417830731 -1.7620757424 0 -6.2875460838 1.4206688507 -0.6241175971 0 -5.7844441684 -0.1172573641 -1.3498136757 0 -5.7201126069 1.3762487051 -2.3016021411 0 -1.547235429 1.6356815459 -1.8859498886 0 -1.5502476212 2.2341949463 3.0121528272 0 0.7011774324 0.1265884943 0.8407301785 0 -0.6829927932 1.0213894937 4.8098128196 0 0.6976120003 -0.8413519823 5.7049987975 0 2.0788249724 -2.2189266689 4.1549655225 0 2.5848593516 -3.2913979792 -0.5519798331 0 3.4533446374 0.4109526596 1.4306442518 0 3.9913599363 -2.5916036217 -2.4823359788 0 4.830988584 1.1247126313 -0.4968627034 0 5.1083996962 -0.3702005591 -2.4617792705 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:-.8001,-2.0499,-1.0806;1.054,.3396,-2.1928;-1.7399,1.393,1.1109;-3.144,.3862,2.5557;2.1995,-1.9783,1.6068;.5806,3.7509,1.2861;-4.1493,1.2206,-.8408;-3.1025,.2141,-1.2155;-3.6254,.2511,.2349;-3.8091,2.696,-.7695;-5.5691,.9527,-1.3037;-1.724,.606,-1.5942;-2.8418,.6676,1.4089;-.6842,-.2228,-1.6321;-.9183,1.8168,2.2252;-.0665,.6873,2.7758;-.09,2.9009,1.6847;.7012,-.0835,1.9021;-.0739,.4216,4.1443;1.4683,-1.1235,2.4182;.699,-.626,4.6431;1.473,-1.4011,3.7842;2.9413,-1.4819,.5371;3.0904,-2.3337,-.5543;3.5708,-.2394,.5732;3.8794,-1.9327,-1.6289;4.3461,.1552,-.5164;4.5048,-.6853,-1.6186;-3.4621,-.668,-1.737;-4.307,-.5473,.4987;-2.7953,2.8918,-.4247;-4.5013,3.2023,-.0908;-3.9247,3.1418,-1.7621;-6.2875,1.4207,-.6241;-5.7844,-.1173,-1.3498;-5.7201,1.3762,-2.3016;-1.5472,1.6357,-1.886;-1.5502,2.2342,3.0122;.7012,.1266,.8407;-.683,1.0214,4.8098;.6976,-.8414,5.705;2.0788,-2.2189,4.155;2.5849,-3.2914,-.552;3.4533,.411,1.4306;3.9914,-2.5916,-2.4823;4.831,1.1247,-.4969;5.1084,-.3702,-2.4618; oldchk=/home/valentin/Almacen/Insecticides/G3/Deltamethrin/gaussian/water/CONF5 #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 CONF52 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 3909.9778742227 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 -0.0669130556 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.222565 0.000000 4.188076 4.453164 0.000000 4.965002 6.338342 2.252267 0.000000 4.028004 4.595858 5.208741 5.919829 0.000000 6.415438 4.895336 3.312930 5.177507 5.962154 0.000000 4.687339 5.447840 3.105409 3.639064 7.518687 5.770474 0.000000 3.231900 4.271750 2.942525 3.775342 6.393993 5.686189 1.499749 0.000000 3.873931 5.272436 2.371983 2.374071 6.386041 5.571774 1.539951 1.542174 0.000000 5.628084 5.588285 3.084647 4.103016 7.974926 4.960665 1.515820 2.618826 2.649593 0.000000 5.639998 6.710650 4.548240 4.593138 8.798489 7.235767 1.517217 2.576351 2.576357 2.534172 0.000000 2.858603 2.854258 2.817234 4.391602 5.684937 4.847415 2.612939 1.482350 2.662078 3.065277 3.871657 0.000000 4.213244 5.315815 1.352455 1.218888 5.696924 4.608144 2.660126 2.676024 1.471684 3.129779 3.857149 3.204952 0.000000 1.912117 1.911087 3.353978 4.894785 4.678461 5.089779 3.836175 2.492491 3.515741 4.362155 5.035073 1.330208 3.833484 0.000000 5.088624 5.058770 1.447920 2.666470 4.950320 2.620936 4.493900 4.379268 3.706950 4.254196 5.901702 4.086877 2.384755 4.369577 0.000000 4.785644 5.105247 2.463823 3.100080 3.688710 3.467486 5.480250 5.037027 4.394582 5.532737 6.855039 4.674416 3.093747 4.543015 1.518041 0.000000 5.715104 4.785872 2.307688 4.050910 5.390243 1.153724 5.067481 4.970459 4.650028 4.460585 6.538091 4.322880 3.554755 4.594738 1.467474 2.468021 0.000000 3.875172 4.131796 2.960686 3.928606 2.433514 3.885497 5.722896 4.927088 4.648778 5.933509 7.118153 4.310534 3.655232 3.798551 2.517656 1.395345 3.095239 0.000000 5.825451 6.437302 3.594645 3.457015 4.167343 4.436480 6.488363 6.159838 5.284541 6.578071 7.756352 5.973883 3.899327 5.844210 2.518500 1.394158 3.492476 2.425655 0.000000 4.271518 4.855348 4.281940 4.855058 1.387002 5.082278 6.904590 5.990454 5.709837 7.252697 8.227330 5.411221 4.775360 4.674377 3.791886 2.400500 4.377498 1.391518 2.782979 0.000000 6.085695 6.912963 4.743580 4.488908 3.646869 5.517352 7.549071 7.034220 6.237134 7.788137 8.783263 6.803839 4.966962 6.438477 3.798583 2.407854 4.670574 2.794237 1.394091 2.406141 0.000000 5.408689 6.239407 5.027599 5.101032 2.366829 5.794814 7.737805 6.967125 6.428129 8.088459 9.001028 6.570820 5.342217 5.947925 4.301579 2.783589 5.035707 2.423612 2.417589 1.393851 1.392034 0.000000 4.115531 3.785765 5.523448 6.677996 1.393181 5.789302 7.712221 6.517316 6.798215 8.045505 9.041188 5.537721 6.230964 4.408511 5.350456 4.331729 5.451145 2.972606 5.072161 2.415978 4.756088 3.564544 0.000000 3.936173 3.738732 6.324059 7.479168 2.364406 6.834381 8.070211 6.729080 7.239170 8.540951 9.292451 5.735991 6.932058 4.457059 6.404833 5.493806 6.521477 4.099400 6.299336 3.596100 5.970656 4.723147 1.392468 0.000000 5.011718 3.784162 5.581896 7.029227 2.443843 5.037041 7.983102 6.923679 7.220757 8.054931 9.406438 5.783268 6.530101 4.792508 5.206581 4.351973 4.949585 3.166126 5.145240 2.933632 4.996139 4.007561 1.393294 2.426529 0.000000 4.712962 3.669350 7.081233 8.498016 3.646042 7.189064 8.661660 7.316188 8.035177 9.015374 9.884640 6.151768 7.820777 4.873448 7.206269 6.468021 7.078140 5.097799 7.382482 4.779890 7.152675 5.947625 2.403040 1.392111 2.794910 0.000000 5.627133 3.698943 6.420317 8.098978 3.696990 5.509716 8.568094 7.481588 8.007394 8.545614 9.978366 6.181487 7.458941 5.166414 6.163680 5.531048 5.662417 4.380769 6.428830 4.304543 6.366562 5.401091 2.400722 2.788014 1.394308 2.411407 0.000000 5.503972 3.645249 7.125058 8.779376 4.170070 6.596697 8.895546 7.670883 8.391182 9.015287 10.211080 6.361267 8.060336 5.209603 7.102462 6.487772 6.699632 5.217694 7.443192 5.070363 7.327865 6.236520 2.779591 2.418792 2.423876 1.395463 1.395170 0.000000 3.070388 4.649605 3.914626 4.431707 6.704658 6.708955 2.200496 1.085991 2.181675 3.517533 2.693306 2.159798 3.473557 2.815328 5.323984 5.808001 5.984709 5.560426 6.874467 6.463998 7.617283 7.441574 6.843836 6.863622 7.415004 7.450463 7.945844 7.967834 0.000000 4.129240 6.064007 3.275607 2.540697 6.753551 6.556235 2.223660 2.229158 1.082452 3.517911 2.663038 3.518883 2.109832 4.215493 4.478132 4.969070 5.574985 5.221799 5.670014 6.113187 6.499389 6.703133 7.308425 7.682573 7.884146 8.571080 8.740763 9.063684 2.393120 0.000000 5.369581 4.945468 2.391282 3.909332 7.265892 3.880956 2.190774 2.808935 2.845661 1.088599 3.496687 2.782131 2.882959 3.951609 3.420657 4.748627 3.430490 5.147093 5.863839 6.510271 7.089995 7.373089 7.277573 7.871761 7.164290 8.323336 7.648352 8.216609 3.852168 3.868591 0.000000 6.501190 6.593635 3.513228 4.095972 8.638389 5.293679 2.147962 3.485881 3.095703 1.093694 2.769846 4.088350 3.380506 5.355118 4.485724 5.848961 4.764754 6.468009 6.728394 7.787461 8.006810 8.479362 8.816395 9.407284 8.800275 9.948417 9.367138 9.927645 4.332373 3.800707 1.765910 0.000000 6.097695 5.729391 4.010651 5.181331 8.664334 5.473656 2.142476 3.089692 3.526137 1.094211 2.775970 3.361771 4.165252 4.673115 5.166505 6.442258 5.161730 6.725200 7.557419 8.046900 8.752226 8.974091 8.591088 8.980631 8.547988 9.309815 8.881338 9.258723 3.837811 4.343608 1.768243 1.769009 0.000000 6.508895 7.584755 4.867405 4.589468 9.410633 7.500069 2.158493 3.456884 3.031993 2.791115 1.094024 4.736114 4.071038 5.925721 6.091371 7.127336 6.777275 7.582047 7.895972 8.711034 8.985765 9.360651 9.743965 10.101790 10.068538 10.752742 10.709239 11.040778 3.685640 3.009367 3.794727 2.578653 3.136888 0.000000 5.352714 6.905385 4.969299 4.741129 8.714846 7.900964 2.173182 2.705669 2.703416 3.486162 1.092431 4.131622 4.109216 5.109125 6.340437 7.096696 7.123520 7.255342 7.942730 8.234884 8.843563 8.982029 9.031126 9.181961 9.551573 9.836850 10.168439 10.308417 2.417923 2.405167 4.341149 3.775102 3.774894 1.773404 0.000000 6.118521 6.853876 5.242808 5.586584 9.447163 7.629566 2.150761 3.063026 3.476729 2.782290 1.094536 4.130718 4.749173 5.325915 6.613912 7.630078 7.064948 7.812529 8.622172 8.955398 9.666579 9.823005 9.552335 9.718124 9.858744 10.176069 10.295961 10.452998 3.097741 3.679512 3.791356 3.115749 2.575187 1.771414 1.772174 0.000000 3.845866 2.922434 3.012810 4.882550 6.268815 4.366247 2.834682 2.211174 3.276231 2.736224 4.120799 1.084679 3.670034 2.064716 4.162925 4.982339 4.058813 4.728680 6.325296 5.935709 7.265640 7.105924 5.978059 6.247953 5.979715 6.499833 6.228884 6.487327 2.999298 4.250720 2.295838 3.795226 2.817123 4.910091 4.616728 4.201544 0.000000 5.972202 6.120764 2.087673 2.482682 5.812116 3.133741 4.756818 4.935917 3.994028 4.429057 6.034883 4.888670 2.587023 5.324989 1.092209 2.156459 2.083033 3.416645 2.597531 4.553954 3.987459 4.790776 6.333189 7.424357 6.188057 8.269420 7.179139 8.162783 5.884956 4.653391 3.714106 4.390245 5.408804 6.027129 6.518014 6.808806 4.934535 0.000000 3.268425 3.061448 2.763321 4.218299 2.694867 3.653588 5.248934 4.324775 4.370540 5.434846 6.678146 3.469854 3.628818 2.855894 2.719593 2.155938 3.005877 1.081929 3.406109 2.154005 3.876166 3.404901 2.774445 3.702378 2.905174 4.521146 3.889509 4.601642 4.960786 5.064897 4.633929 6.115060 6.104511 7.256906 6.849907 7.257332 3.842851 3.771736 0.000000 6.644074 7.247021 3.864887 3.397234 5.250355 4.632876 6.632032 6.542938 5.493735 6.611023 7.826473 6.501301 4.043738 6.560935 2.714462 2.151521 3.694688 3.404710 1.083357 3.866296 2.156739 3.401298 6.136630 7.366758 6.134592 8.426082 7.376376 8.435091 7.310190 5.846365 5.946472 6.584214 7.628543 7.816524 8.078510 8.721853 6.779197 2.335511 4.297699 0.000000 7.053232 7.993600 5.660393 5.116932 4.510394 6.374102 8.401847 7.965425 7.057189 8.645380 9.571428 7.825384 5.767229 7.491649 4.667540 3.391317 5.548688 3.877712 2.150766 3.387678 1.083484 2.145741 5.670268 6.865253 5.912115 8.068495 7.280852 8.255579 8.527459 7.227594 7.981877 8.773329 9.643062 9.693652 9.607900 10.498124 8.294428 4.665113 4.959640 2.485404 0.000000 5.977273 6.920332 6.074181 6.051629 2.562362 6.790726 8.693504 7.849046 7.348873 9.114540 9.917022 7.449436 6.331325 6.716320 5.384584 3.866615 6.084333 3.396052 3.406821 2.142176 2.163260 1.083205 3.791609 4.818080 4.355886 6.064394 5.709561 6.447624 8.235502 7.545950 8.417267 9.524430 9.989560 10.299634 9.826017 10.744114 8.031126 5.857173 4.287600 4.307680 2.491599 0.000000 3.643970 4.268500 6.588848 7.483458 2.555985 7.549159 8.111122 6.713777 7.192719 8.762392 9.223079 5.902731 6.997691 4.611942 6.788107 5.825258 7.106525 4.456524 6.550608 3.843010 6.135961 4.859169 2.141834 1.082950 3.398919 2.163703 3.870735 3.408199 6.697232 7.492119 8.197244 9.622650 9.231736 10.046311 8.986487 9.686107 6.567328 7.767518 4.143734 7.617599 6.979557 4.854029 0.000000 5.518520 4.346424 5.294999 6.692652 2.703978 4.407804 7.975893 7.072476 7.180788 7.924988 9.443246 5.999339 6.300425 5.186641 4.660328 3.778198 4.338188 2.835631 4.450331 2.696327 4.356840 3.569902 2.154869 3.406599 1.082599 3.877490 2.157194 3.406660 7.682588 7.874646 6.974427 8.566403 8.490402 10.006324 9.661609 9.950567 6.124178 5.555296 2.829008 5.375937 5.237598 4.028337 4.288644 0.000000 5.021581 4.159769 7.850885 9.228354 4.506416 8.127848 9.137717 7.733028 8.571968 9.578117 10.264230 6.608999 8.512142 5.309930 8.105514 7.407087 8.011850 6.028109 8.337757 5.704101 8.091706 6.857717 3.383919 2.143701 3.878896 1.084008 3.396442 2.154930 7.733720 9.051455 8.964420 10.555334 9.800767 11.189603 10.147480 10.492341 6.992972 9.175356 5.408941 9.385027 8.996922 6.917402 2.488821 4.961473 0.000000 6.490629 4.214030 6.770085 8.571136 4.580227 5.304855 8.987374 8.017852 8.532806 8.786052 10.432773 6.666376 7.919139 5.789805 6.398626 5.906476 5.668360 4.926406 6.789163 4.985958 6.823365 5.998563 3.381451 3.872144 2.143343 3.396286 1.084143 2.154250 8.574825 9.342918 7.828677 9.569402 9.073699 11.123201 10.721820 10.707291 6.547701 7.366432 4.454295 7.653461 7.708002 6.355614 4.954813 2.474397 4.296288 0.000000 6.295990 4.124800 7.922926 9.687601 5.253637 7.178511 9.532219 8.325477 9.161698 9.580587 10.821312 6.956087 8.903098 5.853589 7.941747 7.438378 7.410600 6.208722 8.433481 6.134512 8.365906 7.300029 3.863315 3.400879 3.404747 2.155357 2.154435 1.083744 8.606274 9.871477 8.789714 10.522904 9.717053 11.681258 10.952374 10.969614 6.975143 9.004687 5.529645 9.399617 9.293723 7.508490 4.306853 4.301205 2.486530 2.484476 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:.0095,-1.5157,-1.9028;-1.0255,-2.1407,1.0843;2.0301,1.0752,.6942;3.079,2.2583,-.9097;-2.7561,1.3585,-1.3411;.5708,1.7494,3.591;4.22,-1.0456,.1025;2.9023,-1.4862,-.4621;3.4423,-.0859,-.817;4.3615,-.7398,1.5804;5.4736,-1.6409,-.5109;1.7083,-1.7069,.3882;2.8551,1.1879,-.3715;.4605,-1.79,-.065;1.4077,2.2937,1.1677;.2569,2.7352,.2815;.9496,1.9738,2.5246;-.733,1.8162,-.0686;.2108,4.0476,-.1867;-1.7759,2.2307,-.8912;-.8404,4.4442,-1.012;-1.8373,3.5396,-1.3664;-3.3282,.4259,-.4786;-3.761,-.7631,-1.0599;-3.5351,.6839,.8748;-4.4079,-1.7109,-.2717;-4.1714,-.2806,1.6552;-4.6101,-1.478,1.0892;2.9555,-2.1528,-1.3178;3.8447,.0121,-1.8171;3.4682,-.3001,2.0205;5.1924,-.0459,1.7362;4.5892,-1.6639,2.1204;6.3173,-.9535,-.3993;5.3413,-1.855,-1.5739;5.7277,-2.5759,-.0018;1.8571,-1.8349,1.455;2.1559,3.086,1.2413;-.6904,.7986,.2965;.9919,4.7477,.0844;-.8832,5.4615,-1.3824;-2.6608,3.831,-2.007;-3.5815,-.9337,-2.1142;-3.2007,1.6153,1.3137;-4.7398,-2.64,-.7209;-4.3271,-.0882,2.7107;-5.1028,-2.2227,1.7033; 0.1761316 0.1234166 0.0983891 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= 1.33D-06 NBF= 782 NBsUse= 780 1.00D-06 EigRej= 7.85D-07 NBFU= 780 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 800 800 800 800 800 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -6278.80103591092 -6278.80103591 1 6.267811857242e+03 -2.275714666342e+04 6.300607998762e+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 4.3547 284.71 0.0074 0.000 125 127 -0.39310 125 128 0.22992 126 127 0.50193 126 128 -0.17761 -6278.64100380 2 Singlet-A 4.4143 280.87 0.0398 0.000 126 127 0.28824 126 128 0.61571 3 Singlet-A 4.4875 276.29 0.0074 0.000 125 127 0.46635 125 128 -0.23781 126 127 0.39331 126 128 -0.25277 4 Singlet-A 4.7688 259.99 0.0079 0.000 126 129 0.69068 5 Singlet-A 4.9010 252.98 0.0135 0.000 125 127 0.33208 125 128 0.61431 6 Singlet-A 4.9187 252.07 0.0936 0.000 126 130 0.64751 126 131 -0.16452 7 Singlet-A 5.0500 245.51 0.0650 0.000 124 128 0.17213 124 130 0.15068 124 133 -0.11788 126 130 0.21169 126 131 0.54021 126 132 0.15640 8 Singlet-A 5.1248 241.93 0.1290 0.000 123 128 -0.11271 124 127 0.22655 124 128 -0.14057 125 129 0.60418 9 Singlet-A 5.1617 240.20 0.0270 0.000 124 127 0.57429 124 128 -0.23564 125 129 -0.24423 126 131 0.14640 10 Singlet-A 5.2244 237.32 0.0163 0.000 122 127 -0.12605 122 128 -0.11392 122 130 0.19092 123 127 0.26402 123 128 0.42513 123 130 0.13062 124 127 -0.11209 124 128 -0.28256 125 129 0.10194 126 131 0.16299 PT79744.700S 2023-05-12T00:06:15.000 -482.84357 -482.84036 -62.49629 -62.49306 -56.31674 -56.31362 -56.31278 -56.31256 -56.30948 -56.30932 -19.19171 -19.17279 -19.12978 -14.33717 -10.32444 -10.29123 -10.27336 -10.24906 -10.24189 -10.23694 -10.20682 -10.20674 -10.20106 -10.20024 -10.19907 -10.18897 -10.18588 -10.18407 -10.18391 -10.17864 -10.17748 -10.17694 -10.17525 -10.17205 -10.15932 -10.15898 -8.70598 -8.70277 -6.53765 -6.53474 -6.52446 -6.52390 -6.52101 -6.52060 -2.64853 -2.64555 -2.64482 -2.64441 -2.64167 -2.64137 -2.63393 -2.63393 -2.63048 -2.63047 -1.13289 -1.08732 -1.04251 -0.93665 -0.89855 -0.88109 -0.86345 -0.85946 -0.81679 -0.78587 -0.77248 -0.76091 -0.75628 -0.75351 -0.73704 -0.72826 -0.69364 -0.67088 -0.64888 -0.63167 -0.61492 -0.59964 -0.59423 -0.57658 -0.55880 -0.55095 -0.54043 -0.51837 -0.50580 -0.49642 -0.49302 -0.48952 -0.48303 -0.47753 -0.47537 -0.46202 -0.45291 -0.44535 -0.44151 -0.43753 -0.42904 -0.42120 -0.41833 -0.41197 -0.40941 -0.40286 -0.39689 -0.38941 -0.38401 -0.38234 -0.38034 -0.37601 -0.37416 -0.36919 -0.36328 -0.36256 -0.35875 -0.34982 -0.34705 -0.34085 -0.32989 -0.32416 -0.31392 -0.30566 -0.30191 -0.28994 -0.28345 -0.27131 -0.26502 -0.26083 -0.24750 -0.23226 -0.04686 -0.04572 -0.03667 -0.02707 -0.01858 -0.01260 -0.00785 -0.00357 -0.00012 0.00314 0.01198 0.01380 0.01560 0.01945 0.02798 0.02927 0.03118 0.03548 0.03721 0.04592 0.04677 0.04866 0.05123 0.05257 0.05369 0.06006 0.06259 0.06954 0.07195 0.07443 0.07716 0.07933 0.08203 0.08391 0.08818 0.09072 0.09409 0.09956 0.10079 0.10364 0.10705 0.10792 0.11233 0.11369 0.11656 0.11835 0.12291 0.12389 0.12582 0.12946 0.13185 0.13417 0.13750 0.13784 0.13995 0.14198 0.14541 0.14607 0.14910 0.15353 0.15573 0.15808 0.16067 0.16343 0.16666 0.16931 0.17056 0.17421 0.17594 0.17920 0.18176 0.18251 0.18582 0.18946 0.19050 0.19385 0.19826 0.19878 0.20141 0.20221 0.20554 0.20690 0.20809 0.21054 0.21278 0.21630 0.21898 0.22019 0.22187 0.22495 0.22596 0.22621 0.22680 0.22808 0.23382 0.23486 0.23670 0.23776 0.23830 0.24125 0.24262 0.24681 0.24769 0.25193 0.25316 0.25530 0.25797 0.25907 0.26086 0.26487 0.26570 0.26608 0.26932 0.27139 0.27336 0.27972 0.28123 0.28376 0.28600 0.28750 0.29124 0.29170 0.29468 0.30104 0.30184 0.30474 0.30726 0.30806 0.31553 0.31701 0.31794 0.31861 0.32347 0.32630 0.32931 0.33393 0.33597 0.34307 0.34627 0.34840 0.35118 0.35415 0.35719 0.35963 0.36687 0.36820 0.37461 0.37520 0.38228 0.38975 0.39323 0.39612 0.40322 0.40699 0.40972 0.41257 0.41962 0.42388 0.42993 0.43976 0.44121 0.45041 0.45263 0.45867 0.46074 0.46889 0.47812 0.48499 0.48639 0.49902 0.50536 0.51262 0.51676 0.52202 0.52989 0.53263 0.54003 0.54208 0.55012 0.55526 0.55930 0.56089 0.56449 0.56701 0.56851 0.57944 0.57955 0.58095 0.59062 0.59680 0.59931 0.60391 0.60611 0.61327 0.61760 0.62047 0.62936 0.63048 0.63650 0.63876 0.64215 0.64470 0.65152 0.65323 0.65760 0.66431 0.66629 0.67064 0.67238 0.67993 0.68181 0.68596 0.68756 0.69079 0.69400 0.69880 0.70218 0.70654 0.70769 0.71078 0.71393 0.71623 0.72203 0.72291 0.72960 0.72994 0.73373 0.73993 0.74235 0.74540 0.74740 0.75471 0.75788 0.76097 0.76602 0.76818 0.77814 0.77961 0.78083 0.79195 0.79638 0.80100 0.80191 0.80413 0.80949 0.81830 0.82511 0.82666 0.83077 0.83312 0.83702 0.84296 0.84855 0.85022 0.85848 0.86088 0.86960 0.87183 0.87869 0.88882 0.89605 0.89781 0.90397 0.90835 0.91682 0.92093 0.92921 0.93475 0.94198 0.94890 0.95334 0.96147 0.96466 0.96843 0.97148 0.97348 0.99019 0.99873 1.00344 1.00929 1.01937 1.02662 1.03216 1.03771 1.04330 1.04885 1.05688 1.06245 1.07080 1.07402 1.07733 1.08811 1.09179 1.09778 1.10522 1.11112 1.11436 1.12653 1.13525 1.13947 1.14338 1.14949 1.15359 1.16553 1.17970 1.19206 1.20136 1.21000 1.22881 1.23363 1.23608 1.26162 1.27983 1.29473 1.30341 1.30980 1.31725 1.33435 1.34290 1.34812 1.36185 1.36542 1.37471 1.39390 1.39843 1.40329 1.41406 1.42238 1.42877 1.45102 1.46510 1.47557 1.48437 1.48586 1.48896 1.49530 1.50869 1.51559 1.52001 1.52555 1.52819 1.53662 1.54998 1.55413 1.56304 1.56919 1.57503 1.57638 1.57764 1.58479 1.58579 1.59238 1.60173 1.60304 1.61641 1.62806 1.63249 1.64261 1.65060 1.65856 1.66435 1.66674 1.67147 1.68053 1.68342 1.69203 1.69505 1.70483 1.70824 1.71778 1.72543 1.73003 1.74055 1.74552 1.74833 1.75325 1.76305 1.76756 1.76986 1.78093 1.78925 1.79518 1.81017 1.81930 1.82771 1.83313 1.83925 1.84855 1.85770 1.86392 1.87121 1.87877 1.89585 1.90662 1.91358 1.91872 1.92405 1.93110 1.93697 1.94117 1.94900 1.95064 1.95667 1.95744 1.97605 1.97956 1.98053 1.98715 2.00024 2.00418 2.01254 2.01455 2.01920 2.02509 2.03395 2.04681 2.05601 2.06297 2.07105 2.08229 2.08570 2.08789 2.09357 2.09507 2.10095 2.10389 2.11404 2.12297 2.13762 2.14652 2.16058 2.17243 2.18737 2.19095 2.20142 2.21139 2.21803 2.22986 2.23380 2.25694 2.26221 2.26765 2.28487 2.30292 2.32633 2.32898 2.34358 2.34717 2.35861 2.40396 2.41356 2.42081 2.43583 2.43733 2.44740 2.45672 2.46122 2.47478 2.48105 2.49503 2.50689 2.51636 2.52325 2.53159 2.54202 2.55862 2.56891 2.58933 2.61555 2.62925 2.63317 2.63876 2.65374 2.66420 2.66966 2.67836 2.70098 2.71123 2.72304 2.72463 2.72832 2.73563 2.73896 2.74639 2.76167 2.76236 2.76722 2.77295 2.77707 2.77764 2.78819 2.78892 2.79236 2.79978 2.80672 2.80916 2.82050 2.83017 2.83299 2.84041 2.84897 2.85594 2.85702 2.86885 2.87912 2.88732 2.89493 2.90259 2.91709 2.92447 2.92639 2.93927 2.94494 2.95222 2.95886 2.96723 2.97141 2.98651 2.99934 3.00664 3.01433 3.04797 3.06860 3.07170 3.08788 3.09662 3.10550 3.10644 3.11565 3.12795 3.13779 3.16164 3.16354 3.17617 3.19171 3.20635 3.22328 3.22968 3.24336 3.25946 3.28117 3.29730 3.32836 3.35082 3.35933 3.37970 3.39006 3.39793 3.41983 3.45388 3.46462 3.52121 3.54388 3.55324 3.58223 3.60493 3.62558 3.64206 3.65295 3.68213 3.70206 3.70645 3.73088 3.79076 3.80403 3.82896 3.84370 3.85665 3.91859 3.97562 3.99046 3.99953 4.01522 4.02706 4.03768 4.08736 4.10210 4.11212 4.14404 4.15549 4.17235 4.17860 4.18384 4.19263 4.21423 4.22434 4.23984 4.24789 4.26276 4.27564 4.29316 4.31393 4.34714 4.42178 4.55078 4.56628 4.57748 4.59579 4.64480 4.84466 4.85634 5.11632 5.16078 5.17055 5.24499 5.43529 5.44413 5.65287 5.87967 5.90544 6.83239 6.86651 7.61798 7.64050 7.67247 7.71950 7.77193 7.78233 23.57254 23.61344 23.63939 23.77753 23.80928 23.87914 23.88963 23.94796 23.95232 23.96017 23.97275 23.97645 23.99646 24.00519 24.07267 24.07732 24.09149 24.10433 24.18361 24.19821 24.22122 24.35253 35.87452 48.07701 48.10498 49.93657 49.98037 50.02011 289.81364 289.83562 289.86590 289.91474 289.98822 290.003341020 .904281020 .94042 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 0.018094 0.092926 0.172195 -0.305539 -0.010434 -0.319475 -0.197763 0.108861 -0.136830 -0.595910 -0.272633 -0.513351 -0.313030 0.090798 0.446874 0.805732 -0.469263 0.996446 -0.421850 -0.953232 -0.226893 -0.568936 -0.247915 -0.128571 0.153960 -0.169503 -0.214245 -0.209459 0.213453 0.205120 0.148803 0.168949 0.171927 0.167291 0.162797 0.172452 0.212739 0.245374 0.170065 0.165931 0.174732 0.172086 0.164333 0.180068 0.164473 0.166010 0.162341 0.00000 3.5525 -1.4739 -0.9090 3.9520 -172.8508 -175.3229 -203.6076 -7.8387 2.1090 -0.3049 11.0763 8.6042 -19.6805 -7.8387 2.1090 -0.3049 82.9652 -29.4444 -117.6702 -26.3034 -115.5419 26.5882 -22.5289 -77.8902 -17.0626 28.0259 -8583.3412 -4325.8769 -2499.4429 38.3202 -54.8839 57.7428 -69.2303 -95.3033 -122.2996 -2147.1163 -1706.9756 -1183.3624 56.3849 103.3793 4.3658 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ08 VALENTIN 2023-05-12T00:00:00.000 0 Electronic spectrum Deltamethrin CONF52 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-6278.8010359 RMSD=2.775e-09 PG=C01 [X(C22H19Br2N1O3)] 0 -0.8000908712 -2.0499479992 -1.0805939682 0 1.0540429769 0.3396152559 -2.1928435926 0 -1.7399486622 1.3930267406 1.1108828002 0 -3.1440203006 0.386155956 2.5557007191 0 2.199520133 -1.9782716903 1.6067865012 0 0.5806378071 3.7509230798 1.2861185922 0 -4.1492918264 1.2205985472 -0.8407567416 0 -3.1025030615 0.2140917749 -1.215489824 0 -3.6253750797 0.2510673711 0.2348686557 0 -3.8091116031 2.6960333396 -0.7694854051 0 -5.569118698 0.9527476566 -1.3036759635 0 -1.7239724849 0.6060469876 -1.5941520389 0 -2.8418125971 0.6676215652 1.4089067728 0 -0.6842129662 -0.2227568982 -1.6320784269 0 -0.9182550937 1.8168188951 2.2251952609 0 -0.0664622457 0.6873209408 2.7757695985 0 -0.0899969137 2.9009455536 1.6846976771 0 0.7012465398 -0.083546531 1.9020567678 0 -0.0738567197 0.4215802239 4.1443467947 0 1.4683191401 -1.1234859909 2.4182420581 0 0.6989514406 -0.6260235599 4.6431282433 0 1.4730292077 -1.4010949838 3.7841602694 0 2.9413068398 -1.4818758027 0.5370683495 0 3.0904087645 -2.3336948128 -0.5543255491 0 3.5707583074 -0.2393958629 0.5731588885 0 3.8794014022 -1.9327010496 -1.6288806278 0 4.3461208651 0.1552351718 -0.5164164082 0 4.5048007713 -0.6852691374 -1.6186293402 0 -3.4621340313 -0.6679637318 -1.737044365 0 -4.3070194685 -0.5473350143 0.4987200904 0 -2.7952953157 2.8918494372 -0.4246962347 0 -4.5013192802 3.2023484243 -0.0907664536 0 -3.9247335873 3.1417830731 -1.7620757424 0 -6.2875460838 1.4206688507 -0.6241175971 0 -5.7844441684 -0.1172573641 -1.3498136757 0 -5.7201126069 1.3762487051 -2.3016021411 0 -1.547235429 1.6356815459 -1.8859498886 0 -1.5502476212 2.2341949463 3.0121528272 0 0.7011774324 0.1265884943 0.8407301785 0 -0.6829927932 1.0213894937 4.8098128196 0 0.6976120003 -0.8413519823 5.7049987975 0 2.0788249724 -2.2189266689 4.1549655225 0 2.5848593516 -3.2913979792 -0.5519798331 0 3.4533446374 0.4109526596 1.4306442518 0 3.9913599363 -2.5916036217 -2.4823359788 0 4.830988584 1.1247126313 -0.4968627034 0 5.1083996962 -0.3702005591 -2.4617792705 Gaussian 16 12-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C22H19Br2NO3)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=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:-.8001,-2.0499,-1.0806;1.054,.3396,-2.1928;-1.7399,1.393,1.1109;-3.144,.3862,2.5557;2.1995,-1.9783,1.6068;.5806,3.7509,1.2861;-4.1493,1.2206,-.8408;-3.1025,.2141,-1.2155;-3.6254,.2511,.2349;-3.8091,2.696,-.7695;-5.5691,.9527,-1.3037;-1.724,.606,-1.5942;-2.8418,.6676,1.4089;-.6842,-.2228,-1.6321;-.9183,1.8168,2.2252;-.0665,.6873,2.7758;-.09,2.9009,1.6847;.7012,-.0835,1.9021;-.0739,.4216,4.1443;1.4683,-1.1235,2.4182;.699,-.626,4.6431;1.473,-1.4011,3.7842;2.9413,-1.4819,.5371;3.0904,-2.3337,-.5543;3.5708,-.2394,.5732;3.8794,-1.9327,-1.6289;4.3461,.1552,-.5164;4.5048,-.6853,-1.6186;-3.4621,-.668,-1.737;-4.307,-.5473,.4987;-2.7953,2.8918,-.4247;-4.5013,3.2023,-.0908;-3.9247,3.1418,-1.7621;-6.2875,1.4207,-.6241;-5.7844,-.1173,-1.3498;-5.7201,1.3762,-2.3016;-1.5472,1.6357,-1.886;-1.5502,2.2342,3.0122;.7012,.1266,.8407;-.683,1.0214,4.8098;.6976,-.8414,5.705;2.0788,-2.2189,4.155;2.5849,-3.2914,-.552;3.4533,.411,1.4306;3.9914,-2.5916,-2.4823;4.831,1.1247,-.4969;5.1084,-.3702,-2.4618; oldchk=/home/valentin/Almacen/Insecticides/G3/Deltamethrin/gaussian/water/CONF5 #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 CONF52 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 3909.9778742227 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 -0.0669130556 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.222565 0.000000 4.188076 4.453164 0.000000 4.965002 6.338342 2.252267 0.000000 4.028004 4.595858 5.208741 5.919829 0.000000 6.415438 4.895336 3.312930 5.177507 5.962154 0.000000 4.687339 5.447840 3.105409 3.639064 7.518687 5.770474 0.000000 3.231900 4.271750 2.942525 3.775342 6.393993 5.686189 1.499749 0.000000 3.873931 5.272436 2.371983 2.374071 6.386041 5.571774 1.539951 1.542174 0.000000 5.628084 5.588285 3.084647 4.103016 7.974926 4.960665 1.515820 2.618826 2.649593 0.000000 5.639998 6.710650 4.548240 4.593138 8.798489 7.235767 1.517217 2.576351 2.576357 2.534172 0.000000 2.858603 2.854258 2.817234 4.391602 5.684937 4.847415 2.612939 1.482350 2.662078 3.065277 3.871657 0.000000 4.213244 5.315815 1.352455 1.218888 5.696924 4.608144 2.660126 2.676024 1.471684 3.129779 3.857149 3.204952 0.000000 1.912117 1.911087 3.353978 4.894785 4.678461 5.089779 3.836175 2.492491 3.515741 4.362155 5.035073 1.330208 3.833484 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5.021581 4.159769 7.850885 9.228354 4.506416 8.127848 9.137717 7.733028 8.571968 9.578117 10.264230 6.608999 8.512142 5.309930 8.105514 7.407087 8.011850 6.028109 8.337757 5.704101 8.091706 6.857717 3.383919 2.143701 3.878896 1.084008 3.396442 2.154930 7.733720 9.051455 8.964420 10.555334 9.800767 11.189603 10.147480 10.492341 6.992972 9.175356 5.408941 9.385027 8.996922 6.917402 2.488821 4.961473 0.000000 6.490629 4.214030 6.770085 8.571136 4.580227 5.304855 8.987374 8.017852 8.532806 8.786052 10.432773 6.666376 7.919139 5.789805 6.398626 5.906476 5.668360 4.926406 6.789163 4.985958 6.823365 5.998563 3.381451 3.872144 2.143343 3.396286 1.084143 2.154250 8.574825 9.342918 7.828677 9.569402 9.073699 11.123201 10.721820 10.707291 6.547701 7.366432 4.454295 7.653461 7.708002 6.355614 4.954813 2.474397 4.296288 0.000000 6.295990 4.124800 7.922926 9.687601 5.253637 7.178511 9.532219 8.325477 9.161698 9.580587 10.821312 6.956087 8.903098 5.853589 7.941747 7.438378 7.410600 6.208722 8.433481 6.134512 8.365906 7.300029 3.863315 3.400879 3.404747 2.155357 2.154435 1.083744 8.606274 9.871477 8.789714 10.522904 9.717053 11.681258 10.952374 10.969614 6.975143 9.004687 5.529645 9.399617 9.293723 7.508490 4.306853 4.301205 2.486530 2.484476 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:.0095,-1.5157,-1.9028;-1.0255,-2.1407,1.0843;2.0301,1.0752,.6942;3.079,2.2583,-.9097;-2.7561,1.3585,-1.3411;.5708,1.7494,3.591;4.22,-1.0456,.1025;2.9023,-1.4862,-.4621;3.4423,-.0859,-.817;4.3615,-.7398,1.5804;5.4736,-1.6409,-.5109;1.7083,-1.7069,.3882;2.8551,1.1879,-.3715;.4605,-1.79,-.065;1.4077,2.2937,1.1677;.2569,2.7352,.2815;.9496,1.9738,2.5246;-.733,1.8162,-.0686;.2108,4.0476,-.1867;-1.7759,2.2307,-.8912;-.8404,4.4442,-1.012;-1.8373,3.5396,-1.3664;-3.3282,.4259,-.4786;-3.761,-.7631,-1.0599;-3.5351,.6839,.8748;-4.4079,-1.7109,-.2717;-4.1714,-.2806,1.6552;-4.6101,-1.478,1.0892;2.9555,-2.1528,-1.3178;3.8447,.0121,-1.8171;3.4682,-.3001,2.0205;5.1924,-.0459,1.7362;4.5892,-1.6639,2.1204;6.3173,-.9535,-.3993;5.3413,-1.855,-1.5739;5.7277,-2.5759,-.0018;1.8571,-1.8349,1.455;2.1559,3.086,1.2413;-.6904,.7986,.2965;.9919,4.7477,.0844;-.8832,5.4615,-1.3824;-2.6608,3.831,-2.007;-3.5815,-.9337,-2.1142;-3.2007,1.6153,1.3137;-4.7398,-2.64,-.7209;-4.3271,-.0882,2.7107;-5.1028,-2.2227,1.7033; 0.1761316 0.1234166 0.0983891 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= 1.02D-06 NBF= 1315 NBsUse= 1309 1.00D-06 EigRej= 9.92D-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= 1455 1455 1455 1455 1455 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -6278.80643101993 -6278.88551572390 -0.079084703972 -6278.88537927414 0.000136449755 -6278.88583999397 -0.000460719828 -6278.88594231396 -0.000102319986 -6278.88594840105 -0.000006087092 -6278.88594906651 -0.000000665463 -6278.88594911531 -0.000000048803 -6278.88594912765 -0.000000012336 -6278.88594912884 -0.000000001188 -6278.88594912939 -0.000000000548 -6278.88594912972 -0.000000000333 -6278.88594913 12 6.267507480476e+03 -2.275728711388e+04 6.300967912765e+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. PT79591.600S 2023-05-12T01:01:37.000 -482.84151 -482.83821 -62.49435 -62.49104 -56.31460 -56.31140 -56.31083 -56.31062 -56.30745 -56.30729 -19.19077 -19.17207 -19.12806 -14.33495 -10.32093 -10.28889 -10.27145 -10.24684 -10.23990 -10.23518 -10.20555 -10.20500 -10.19953 -10.19829 -10.19735 -10.18702 -10.18428 -10.18227 -10.18202 -10.17715 -10.17604 -10.17524 -10.17358 -10.17051 -10.15815 -10.15775 -8.70529 -8.70199 -6.53581 -6.53281 -6.52432 -6.52374 -6.52078 -6.52036 -2.64693 -2.64386 -2.64368 -2.64325 -2.64044 -2.64013 -2.63402 -2.63402 -2.63048 -2.63048 -1.12897 -1.08402 -1.03869 -0.93276 -0.89654 -0.87873 -0.86093 -0.85723 -0.81429 -0.78420 -0.77028 -0.75934 -0.75429 -0.75179 -0.73544 -0.72664 -0.69289 -0.66917 -0.64675 -0.62978 -0.61332 -0.59769 -0.59256 -0.57476 -0.55701 -0.54940 -0.53889 -0.51695 -0.50436 -0.49501 -0.49142 -0.48801 -0.48148 -0.47615 -0.47383 -0.46054 -0.45157 -0.44418 -0.44008 -0.43618 -0.42771 -0.41995 -0.41745 -0.41101 -0.40855 -0.40198 -0.39581 -0.38878 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0.23058 0.23238 0.23638 0.23841 0.24157 0.24190 0.24428 0.24638 0.24877 0.25017 0.25242 0.25345 0.25619 0.25938 0.26099 0.26297 0.26447 0.26778 0.26925 0.27035 0.27387 0.27677 0.27701 0.28315 0.28395 0.28704 0.28936 0.29248 0.29471 0.29545 0.29893 0.30304 0.30392 0.30560 0.30698 0.31092 0.31344 0.31554 0.31732 0.31996 0.32666 0.32824 0.32917 0.33060 0.33485 0.33987 0.34222 0.34496 0.34665 0.35162 0.35445 0.35686 0.35890 0.36293 0.36462 0.36866 0.37095 0.37557 0.37968 0.38135 0.38405 0.38879 0.39317 0.39465 0.39839 0.40344 0.40459 0.40712 0.40982 0.41440 0.41880 0.42119 0.42289 0.42730 0.43300 0.43518 0.44118 0.44251 0.44656 0.44844 0.45056 0.45518 0.45933 0.46077 0.46334 0.46840 0.46973 0.47463 0.47573 0.48488 0.48611 0.48900 0.49395 0.49560 0.49800 0.50026 0.50392 0.50559 0.50981 0.51352 0.51661 0.52015 0.52353 0.52843 0.53065 0.53296 0.53623 0.53901 0.54183 0.54651 0.55089 0.55262 0.55408 0.55736 0.56023 0.56343 0.56631 0.57038 0.57093 0.57460 0.57591 0.57968 0.58030 0.58254 0.58588 0.58763 0.59055 0.59416 0.59816 0.59916 0.60023 0.60183 0.60473 0.60659 0.60844 0.61344 0.61656 0.61969 0.62494 0.62599 0.62649 0.62946 0.63111 0.63301 0.63658 0.63958 0.64435 0.64627 0.64803 0.65143 0.65694 0.66199 0.66250 0.66701 0.67089 0.67221 0.67344 0.67833 0.68174 0.68590 0.68763 0.69689 0.70162 0.70315 0.70689 0.70727 0.71407 0.71723 0.72217 0.72405 0.72610 0.72637 0.72847 0.73265 0.73836 0.74273 0.74570 0.74814 0.75117 0.75555 0.76005 0.76531 0.76684 0.77653 0.77759 0.78012 0.78507 0.78912 0.79179 0.79986 0.80313 0.80571 0.80947 0.81484 0.81496 0.82298 0.82535 0.82544 0.83019 0.83242 0.83703 0.84083 0.84421 0.85252 0.85537 0.86268 0.86451 0.86637 0.87850 0.88365 0.88708 0.89059 0.89493 0.90596 0.90848 0.90988 0.91672 0.91808 0.92267 0.92805 0.93406 0.93967 0.94233 0.94820 0.94985 0.95689 0.96001 0.96483 0.96842 0.97670 0.97796 0.98375 0.99111 0.99571 0.99949 1.00553 1.00714 1.01415 1.01534 1.02041 1.02192 1.02600 1.03221 1.03850 1.04782 1.04938 1.05141 1.05811 1.06260 1.06565 1.06761 1.06949 1.07601 1.07848 1.08255 1.08862 1.09180 1.09516 1.09910 1.10383 1.10524 1.11049 1.11219 1.12092 1.12744 1.13132 1.13419 1.13515 1.14593 1.14790 1.15340 1.15945 1.15956 1.16083 1.16427 1.16886 1.17077 1.17246 1.17902 1.18410 1.18905 1.19235 1.19425 1.19812 1.20187 1.20294 1.20727 1.21112 1.21528 1.22106 1.22558 1.23020 1.23383 1.23554 1.23917 1.24375 1.24810 1.25161 1.25293 1.25643 1.26317 1.26841 1.27087 1.27402 1.28087 1.28172 1.28674 1.29102 1.29453 1.29685 1.30031 1.30998 1.31307 1.31486 1.31734 1.32006 1.32531 1.32915 1.33021 1.33488 1.34066 1.34102 1.34756 1.34845 1.35503 1.35854 1.36260 1.36515 1.37287 1.37527 1.37713 1.37924 1.38539 1.38633 1.39075 1.39407 1.39473 1.39884 1.40193 1.40809 1.40994 1.41254 1.41288 1.41973 1.42286 1.42511 1.42660 1.42981 1.43424 1.43765 1.44150 1.44620 1.45123 1.45887 1.46091 1.46470 1.46987 1.47201 1.47662 1.47832 1.48691 1.49135 1.49518 1.49790 1.49891 1.50236 1.50718 1.51456 1.51884 1.52118 1.52644 1.53329 1.53634 1.54301 1.54711 1.55392 1.55705 1.55970 1.56555 1.57452 1.57716 1.58022 1.58430 1.59005 1.59429 1.60049 1.60326 1.60705 1.61138 1.61466 1.61702 1.62776 1.62952 1.63233 1.63887 1.64286 1.65423 1.66059 1.66351 1.66881 1.67147 1.67835 1.69036 1.69434 1.70058 1.70241 1.70584 1.71656 1.72372 1.72475 1.73871 1.73929 1.74510 1.74671 1.75544 1.76109 1.76882 1.77532 1.78160 1.79060 1.79395 1.80139 1.80679 1.80830 1.81046 1.81222 1.82162 1.82579 1.82999 1.84021 1.84516 1.84893 1.85874 1.86912 1.87010 1.87870 1.88264 1.88881 1.90069 1.90534 1.91706 1.92100 1.92817 1.93101 1.94130 1.94967 1.95360 1.95886 1.96560 1.97335 1.98099 1.98769 1.99106 1.99475 2.00238 2.00495 2.02304 2.03223 2.04133 2.04370 2.05162 2.05793 2.06170 2.06613 2.07189 2.07723 2.09156 2.09727 2.10914 2.11705 2.11824 2.13116 2.13840 2.14274 2.14495 2.14906 2.16182 2.16607 2.17549 2.17985 2.19451 2.19782 2.20015 2.21123 2.21684 2.23164 2.24579 2.25248 2.25958 2.26946 2.27401 2.28375 2.29138 2.30508 2.31271 2.32281 2.32640 2.34183 2.35277 2.35379 2.37133 2.37746 2.39193 2.39627 2.40838 2.41090 2.42235 2.43157 2.43483 2.43935 2.44318 2.45180 2.45777 2.46611 2.47377 2.47836 2.48391 2.49462 2.49756 2.50734 2.50965 2.53464 2.54011 2.54838 2.55342 2.57066 2.61022 2.62678 2.63156 2.64872 2.65178 2.66543 2.67744 2.68699 2.70770 2.71307 2.72213 2.72746 2.74378 2.76236 2.77205 2.77709 2.78833 2.79770 2.81146 2.81987 2.82089 2.82737 2.82841 2.83032 2.83968 2.84726 2.84883 2.85101 2.85820 2.85982 2.86763 2.87622 2.88058 2.88798 2.89120 2.90095 2.90308 2.91055 2.91981 2.92686 2.92982 2.93380 2.93753 2.94016 2.94374 2.94862 2.95310 2.95882 2.96110 2.96469 2.97785 2.97870 2.98683 2.99337 2.99552 3.00496 3.00930 3.01531 3.02484 3.02876 3.03288 3.04139 3.04445 3.05958 3.06199 3.06576 3.07681 3.08199 3.09028 3.09267 3.10319 3.10720 3.11133 3.11607 3.12723 3.13664 3.14296 3.15140 3.15245 3.16122 3.16369 3.17724 3.18705 3.19189 3.19827 3.20723 3.20903 3.22049 3.22323 3.22794 3.23817 3.24191 3.24474 3.25331 3.25402 3.25851 3.26363 3.27277 3.27376 3.27634 3.28207 3.28701 3.28959 3.29872 3.30425 3.31115 3.31394 3.31771 3.32848 3.33627 3.33973 3.34342 3.34813 3.35920 3.37128 3.37344 3.37844 3.38576 3.39035 3.39535 3.40105 3.40964 3.41461 3.41875 3.42470 3.43429 3.43572 3.44468 3.44660 3.45012 3.46370 3.46595 3.47820 3.48771 3.49548 3.50243 3.50756 3.51196 3.52360 3.52644 3.53194 3.53878 3.54149 3.54875 3.55858 3.56064 3.56774 3.58358 3.58630 3.59113 3.59720 3.60358 3.60500 3.61231 3.61900 3.62323 3.63226 3.63523 3.63911 3.64255 3.65332 3.65676 3.66166 3.66445 3.66967 3.68310 3.68431 3.69041 3.69756 3.70346 3.70870 3.71343 3.71491 3.72217 3.72810 3.74403 3.75282 3.75621 3.76884 3.77572 3.78146 3.78659 3.79986 3.80195 3.80527 3.81215 3.82361 3.82495 3.83691 3.84993 3.85873 3.85949 3.87790 3.89338 3.89871 3.91579 3.93087 3.93168 3.94061 3.94792 3.95582 3.96792 3.97980 3.99124 4.00142 4.00769 4.02934 4.03660 4.05309 4.06373 4.08845 4.10692 4.11956 4.12839 4.14410 4.16262 4.17644 4.18657 4.19336 4.19647 4.20141 4.21170 4.22159 4.22792 4.23748 4.24636 4.25925 4.26805 4.27486 4.28234 4.28843 4.29921 4.31200 4.31508 4.32339 4.32757 4.32972 4.33264 4.34297 4.35087 4.35760 4.36069 4.36308 4.37001 4.37501 4.38477 4.38848 4.39226 4.39951 4.40387 4.40776 4.40949 4.41624 4.42942 4.43726 4.44203 4.45859 4.46642 4.47489 4.48178 4.48290 4.48843 4.49003 4.49943 4.51091 4.51644 4.52312 4.52631 4.54337 4.55115 4.55308 4.55956 4.56205 4.57712 4.58203 4.58852 4.59293 4.60413 4.60684 4.62085 4.63229 4.63720 4.64689 4.65403 4.66522 4.67806 4.69255 4.71625 4.73327 4.75081 4.75556 4.76013 4.77359 4.78554 4.78876 4.80622 4.82261 4.83107 4.84639 4.86409 4.88458 4.89600 4.91400 4.93958 4.96559 4.98703 4.99526 5.01661 5.03450 5.08316 5.09894 5.14033 5.16230 5.19189 5.21438 5.23045 5.24103 5.25492 5.30603 5.32959 5.35063 5.38177 5.39818 5.43402 5.44787 5.46656 5.48098 5.48687 5.52080 5.54807 5.55071 5.57469 5.58260 5.60533 5.63187 5.64675 5.66545 5.67831 5.72565 5.74432 5.75916 5.78612 5.79174 5.79422 5.81276 5.81812 5.81948 5.83152 5.86220 5.88515 5.89629 5.91734 5.92198 5.93845 5.95124 5.96017 5.97543 5.98459 6.00909 6.02317 6.03002 6.11419 6.14483 6.18987 6.21531 6.30460 6.32921 6.46787 6.52938 6.61042 6.64024 6.69791 6.77066 6.85815 6.91920 6.99947 7.00853 7.06899 7.07128 7.10258 7.11047 7.12243 7.12598 7.12981 7.14518 7.15489 7.18106 7.18536 7.19489 7.20663 7.21492 7.23211 7.24092 7.24728 7.26858 7.27716 7.28126 7.28784 7.28980 7.30970 7.31369 7.32346 7.33052 7.33846 7.34319 7.35839 7.36106 7.37085 7.38514 7.39536 7.41207 7.42733 7.44113 7.44660 7.44962 7.46051 7.46386 7.46754 7.47733 7.49050 7.50764 7.54033 7.54823 7.55466 7.56493 7.57979 7.60250 7.62433 7.63070 7.63208 7.64333 7.65465 7.66817 7.69095 7.69645 7.70756 7.71809 7.73546 7.74206 7.74887 7.76418 7.77560 7.78708 7.84232 7.85759 7.86616 7.87378 7.88843 7.90137 7.91522 7.92675 7.95430 7.96059 7.97122 7.97494 7.97772 7.98484 7.98550 8.01416 8.02174 8.03007 8.05202 8.05828 8.09684 8.11103 8.12105 8.12642 8.16792 8.18650 8.19860 8.22205 8.26651 8.27534 8.28472 8.29610 8.29963 8.31465 8.36140 8.38560 8.41370 8.46454 8.47234 8.49668 8.50780 8.57374 8.59281 8.61357 8.70858 8.72271 8.73300 8.79594 8.80560 8.81919 8.83100 8.85458 8.86341 8.87930 8.93148 8.97754 9.02273 9.04722 9.14072 9.38397 9.40298 10.20466 10.20985 10.88849 10.89676 11.18789 14.41892 14.45840 14.47424 14.48556 14.50601 14.52614 14.59263 14.62046 14.68292 14.81052 14.97744 15.08208 15.10133 15.11242 15.24939 23.98961 24.07750 24.09457 24.33528 24.45513 24.55674 24.62024 24.64076 24.76770 24.96966 24.97184 24.98042 24.99565 25.15110 25.25448 25.38478 25.39415 25.41052 25.41432 25.73364 25.80356 25.81078 37.01680 48.27148 48.27979 50.25383 50.29247 50.49906 289.93451 289.95297 290.04311 290.05712 290.27098 290.454331021 .145881021 .15733 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 -0.023728 0.018897 -0.108987 -0.791167 -0.869909 -1.137609 0.150112 -0.085927 -0.272745 -0.465785 -0.283594 -0.428331 0.512063 -0.130336 0.826636 0.885864 0.621175 -0.541183 -0.719866 0.519479 -0.058620 -0.463825 1.089832 -0.161635 -0.374383 -0.275068 -0.301694 -0.292197 0.161270 0.162581 0.180226 0.152524 0.158586 0.160086 0.156367 0.160609 0.189687 0.181301 0.221000 0.161109 0.160457 0.162746 0.158442 0.174757 0.153501 0.153516 0.153763 -0.00000 3.4885 -1.5130 -1.0273 3.9388 -172.7685 -175.3494 -203.4916 -8.1347 2.4576 -0.4400 11.1013 8.5204 -19.6217 -8.1347 2.4576 -0.4400 81.1154 -32.0354 -117.6978 -25.9518 -113.2203 25.3049 -22.4665 -76.9848 -17.4896 27.6400 -8580.3597 -4330.2719 -2499.9263 35.1579 -47.9390 56.0793 -66.9520 -92.8238 -123.4109 -2147.6096 -1707.5948 -1183.0336 55.3435 102.5732 3.3184 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ08 VALENTIN 2023-05-12T00:00:00.000 0 Single Point Deltamethrin CONF52water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-6278.8859491 RMSD=4.382e-09 Dipole=-1.4685964,-0.0341434,-0.493395 Quadrupole=5.8283563,-11.4664022,5.6380459,-7.3898225,6.8233616,0.878596 PG=C01 [X(C22H19Br2N1O3)] 0 -0.8000908712 -2.0499479992 -1.0805939682 0 1.0540429769 0.3396152559 -2.1928435926 0 -1.7399486622 1.3930267406 1.1108828002 0 -3.1440203006 0.386155956 2.5557007191 0 2.199520133 -1.9782716903 1.6067865012 0 0.5806378071 3.7509230798 1.2861185922 0 -4.1492918264 1.2205985472 -0.8407567416 0 -3.1025030615 0.2140917749 -1.215489824 0 -3.6253750797 0.2510673711 0.2348686557 0 -3.8091116031 2.6960333396 -0.7694854051 0 -5.569118698 0.9527476566 -1.3036759635 0 -1.7239724849 0.6060469876 -1.5941520389 0 -2.8418125971 0.6676215652 1.4089067728 0 -0.6842129662 -0.2227568982 -1.6320784269 0 -0.9182550937 1.8168188951 2.2251952609 0 -0.0664622457 0.6873209408 2.7757695985 0 -0.0899969137 2.9009455536 1.6846976771 0 0.7012465398 -0.083546531 1.9020567678 0 -0.0738567197 0.4215802239 4.1443467947 0 1.4683191401 -1.1234859909 2.4182420581 0 0.6989514406 -0.6260235599 4.6431282433 0 1.4730292077 -1.4010949838 3.7841602694 0 2.9413068398 -1.4818758027 0.5370683495 0 3.0904087645 -2.3336948128 -0.5543255491 0 3.5707583074 -0.2393958629 0.5731588885 0 3.8794014022 -1.9327010496 -1.6288806278 0 4.3461208651 0.1552351718 -0.5164164082 0 4.5048007713 -0.6852691374 -1.6186293402 0 -3.4621340313 -0.6679637318 -1.737044365 0 -4.3070194685 -0.5473350143 0.4987200904 0 -2.7952953157 2.8918494372 -0.4246962347 0 -4.5013192802 3.2023484243 -0.0907664536 0 -3.9247335873 3.1417830731 -1.7620757424 0 -6.2875460838 1.4206688507 -0.6241175971 0 -5.7844441684 -0.1172573641 -1.3498136757 0 -5.7201126069 1.3762487051 -2.3016021411 0 -1.547235429 1.6356815459 -1.8859498886 0 -1.5502476212 2.2341949463 3.0121528272 0 0.7011774324 0.1265884943 0.8407301785 0 -0.6829927932 1.0213894937 4.8098128196 0 0.6976120003 -0.8413519823 5.7049987975 0 2.0788249724 -2.2189266689 4.1549655225 0 2.5848593516 -3.2913979792 -0.5519798331 0 3.4533446374 0.4109526596 1.4306442518 0 3.9913599363 -2.5916036217 -2.4823359788 0 4.830988584 1.1247126313 -0.4968627034 0 5.1083996962 -0.3702005591 -2.4617792705