Gaussian 16 GINC-GARGANTA APULGAR Optimization bensulide CONF301 octanol EM64L-G16RevC.01 24-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 47 47 105 105 682 (5D, 7F) 6-311+G(d,p) 135 135 C1[X(C14H24NO4PS3)] C1[X(C14H24NO4PS3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 373.3228609999998 0 1 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;9;5;6;7;8;4;1;2;3;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nS0S0S0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.9016,-.7871,-.8175;.1227,-.1601,1.7697;3.1848,-1.5216,1.0625;1.7166,-.4215,.4618;2.0564,1.0986,.1049;.9799,-.9202,-.8686;-4.2274,-1.0649,-.2877;-2.6461,-.8859,-2.2463;-1.8688,-1.8433,-.1103;-1.8657,-2.0601,1.3287;-.4957,-1.8713,1.9555;3.1554,1.8595,.6654;1.7238,-1.3835,-2.0339;-2.4438,.8398,-.2853;2.77,2.3951,2.027;3.4655,2.9507,-.3343;1.2393,-.5841,-3.2221;1.495,-2.8702,-2.1731;-3.0409,1.3847,.8429;-1.4311,1.5088,-.96;-2.6001,2.614,1.3104;-1.0004,2.7353,-.4824;-1.5784,3.2849,.6544;-2.1892,-3.081,1.5453;-2.585,-1.4017,1.8175;-.5646,-2.0744,3.0237;.233,-2.5751,1.5498;4.0182,1.1942,.7594;2.789,-1.1933,-1.8744;-.9636,-1.8729,-.5681;2.5912,1.5925,2.7441;1.8742,3.0162,1.9699;3.5803,3.0084,2.4229;3.7133,2.5352,-1.3117;2.6264,3.6388,-.4512;4.3252,3.5269,.0085;1.4241,.482,-3.0863;.1726,-.7365,-3.3958;1.7734,-.9017,-4.1184;2.0417,-3.2496,-3.0371;1.8492,-3.4082,-1.2933;.4371,-3.0974,-2.3196;-3.8411,.8696,1.357;-.9803,1.0917,-1.8499;-3.0594,3.0469,2.1892;-.2138,3.2648,-1.0032;-1.2363,4.2427,1.0247; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-5097547/Gau-27126.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-5097547/" chk=/home/apulgar/almacen/pesticidas/unknown_herbicides/bensulide/gaussian/octa #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization bensulide CONF301 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 32 32 32 31 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 30.9737634 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 1 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 1 1 2 2 3 4 4 5 6 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 20 20 21 21 22 22 23 7 8 9 14 4 11 4 5 6 12 13 10 30 11 24 25 26 27 15 16 28 17 18 29 19 20 31 32 33 34 35 36 37 38 39 40 41 42 21 43 22 44 23 45 23 46 47 1.4545 1.4548 1.6378 1.7719 2.0783 1.829 1.9304 1.598 1.6005 1.4495 1.4581 1.4552 1.0148 1.5183 1.0927 1.0908 1.0895 1.0914 1.5131 1.5121 1.0935 1.5118 1.5107 1.0937 1.3879 1.3886 1.0911 1.0916 1.0906 1.0905 1.0915 1.0902 1.0905 1.0915 1.0905 1.0905 1.0904 1.0919 1.3871 1.0817 1.3848 1.0812 1.3872 1.082 1.3887 1.0819 1.0824 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 7 7 7 8 8 9 4 2 2 2 3 3 5 4 4 1 1 10 9 9 9 11 11 24 2 2 2 10 10 26 5 5 5 15 15 16 6 6 6 17 17 18 1 1 19 12 12 12 31 31 32 12 12 12 34 34 35 13 13 13 37 37 38 13 13 13 40 40 41 14 14 21 14 14 22 19 19 23 20 20 23 21 21 22 1 1 1 1 1 1 2 4 4 4 4 4 4 5 6 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 8 9 14 9 14 14 11 3 5 6 5 6 6 12 13 10 30 30 11 24 25 24 25 25 10 26 27 26 27 27 15 16 28 16 28 28 17 18 29 18 29 29 19 20 20 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 21 43 43 22 44 44 23 45 45 23 46 46 22 47 47 120.3207 107.1138 107.5471 105.6381 108.1808 107.4255 101.8626 117.3321 100.6007 102.0783 116.7388 115.5422 102.041 125.0441 121.9015 121.6307 112.7334 116.0947 113.0582 109.5478 110.593 107.5484 109.5723 106.2508 112.3018 107.1852 109.8691 108.9366 111.641 106.6431 109.9182 106.1814 108.1835 113.0654 109.8132 109.5166 107.259 108.002 108.9787 113.5381 109.5565 109.3921 119.5655 118.9992 121.3085 111.8884 111.3085 109.6618 108.5721 107.2667 107.984 111.3607 111.5972 109.5864 108.5943 107.7 107.8611 111.3869 111.3738 109.5757 108.7732 107.7022 107.8967 109.842 111.2255 111.3341 107.7464 107.8818 108.6834 119.0198 121.1789 119.801 119.0674 121.2062 119.7256 120.2163 119.5616 120.222 120.2269 119.5768 120.1958 120.1522 119.9281 119.9178 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 7 7 8 8 14 14 7 7 8 8 9 9 11 11 11 4 4 4 2 3 6 2 3 5 4 4 4 4 4 4 1 1 1 30 30 30 9 9 9 24 24 24 25 25 25 5 5 5 16 16 16 28 28 28 5 5 5 15 15 15 28 28 28 6 6 6 18 18 18 29 29 29 6 6 6 17 17 17 29 29 29 1 1 20 20 1 1 19 19 14 14 43 43 14 14 44 44 19 19 45 45 20 20 46 46 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 5 5 5 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 9 9 9 9 9 9 14 14 14 14 14 14 4 4 4 11 11 11 5 5 5 6 6 6 12 12 12 13 13 13 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 10 30 10 30 10 30 19 20 19 20 19 20 3 5 6 10 26 27 12 12 12 13 13 13 15 16 28 17 18 29 11 24 25 11 24 25 2 26 27 2 26 27 2 26 27 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 21 43 21 43 22 44 22 44 23 45 23 45 23 46 23 46 22 47 22 47 21 47 21 47 -48.3286 166.7675 -177.7279 37.3682 66.966 -77.9379 23.2327 -160.8055 154.6198 -29.4185 -91.7739 84.1879 -62.4559 169.8105 64.9132 -111.9549 128.4411 12.9396 101.9391 -26.1832 -153.1338 -172.8033 -44.2926 83.4279 -81.4779 155.9035 38.4223 -126.2453 111.0253 -7.7221 -126.1037 113.9709 -2.8137 17.7059 -102.2196 140.9959 62.904 -178.5185 -61.0099 -176.0314 -57.4539 60.0547 -60.9483 57.6292 175.1378 63.9387 -57.7388 -177.1643 -177.6065 60.716 -58.7096 -54.9658 -176.6433 63.9312 -57.861 63.6771 -176.9174 -178.466 -56.9279 62.4776 58.7283 -179.7336 -60.3281 60.9393 -60.69 -179.9922 -179.8301 58.5406 -60.7616 -57.2094 -178.8387 61.8591 -179.8631 -60.6688 60.7053 61.332 -179.4737 -58.0996 -61.3794 57.815 179.189 174.9937 -5.1926 -0.8723 178.9415 -175.0047 5.316 0.8842 -178.7952 0.096 -179.9989 -179.7204 0.1847 -0.1193 -179.8389 179.5649 -0.1548 0.6528 -179.8421 -179.2517 0.2534 -0.6412 179.8537 179.0767 -0.4284 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 705 A 682 A 1076 705 3040.1375140287 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= 682 RedAO= T EigKep= 1.01D-06 NBF= 682 NBsUse= 682 1.00D-06 EigRej= -1.00D+00 NBFU= 682 Berny optimization. local minimum Step number 18 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00249 0.00393 0.00550 0.00615 0.00625 0.00671 0.00720 0.00923 0.01324 0.01705 0.01843 0.01939 0.02002 0.02233 0.02250 0.02254 0.02257 0.02265 0.02270 0.02278 0.02315 0.02513 0.03269 0.04113 0.04230 0.04460 0.05137 0.05263 0.05440 0.05659 0.05682 0.05736 0.05765 0.05874 0.05876 0.05885 0.05900 0.05953 0.06314 0.06520 0.07841 0.07929 0.09594 0.10252 0.11015 0.11473 0.12921 0.12998 0.14013 0.14099 0.14495 0.14969 0.15593 0.15926 0.15957 0.15998 0.15998 0.16000 0.16000 0.16000 0.16001 0.16003 0.16006 0.16008 0.16014 0.16046 0.16057 0.16081 0.16176 0.16940 0.17513 0.17846 0.18947 0.19473 0.20262 0.20976 0.21965 0.22006 0.22222 0.23037 0.23311 0.23834 0.24493 0.25026 0.25831 0.26045 0.28455 0.28710 0.29636 0.30857 0.31167 0.31319 0.31950 0.32694 0.34415 0.34427 0.34528 0.34607 0.34629 0.34646 0.34673 0.34693 0.34728 0.34746 0.34752 0.34754 0.34765 0.34776 0.34785 0.34802 0.34862 0.35289 0.35728 0.35759 0.35769 0.35792 0.35914 0.37288 0.38513 0.42101 0.42808 0.43234 0.43433 0.45749 0.47548 0.47740 0.47807 0.48970 0.49839 0.52842 0.57832 0.81606 0.89181 0.94060 2.35382 -4.28915609e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 2.77695 2.77687 3.13899 3.39070 4.00046 3.50583 3.70320 3.03686 3.04713 2.79240 2.81524 2.78886 1.92887 2.88148 2.06681 2.06356 2.06114 2.06302 2.86785 2.86414 2.06469 2.86419 2.86215 2.06413 2.63378 2.63374 2.06472 2.06624 2.06649 2.06436 2.06650 2.06601 2.06319 2.06473 2.06715 2.06647 2.06415 2.06617 2.63343 2.04547 2.62820 2.04214 2.63546 2.04843 2.63712 2.04754 2.04905 2.09840 1.86396 1.87840 1.83490 1.88705 1.89327 1.77202 2.04061 1.78599 1.77620 2.03038 2.01322 1.77734 2.20129 2.13332 2.09462 1.90810 1.99850 1.96666 1.89563 1.92553 1.88296 1.92348 1.86611 1.97320 1.85453 1.90033 1.90532 1.94895 1.87677 1.90699 1.83658 1.87131 1.98846 1.93019 1.92445 1.87472 1.86060 1.87475 1.99430 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-0.00003 -0.00001 0.00001 0.00005 0.00005 0.00002 0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00002 0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00000 2.77693 2.77685 3.13901 3.39068 4.00047 3.50579 3.70320 3.03686 3.04710 2.79243 2.81529 2.78886 1.92886 2.88150 2.06681 2.06356 2.06114 2.06303 2.86784 2.86413 2.06470 2.86418 2.86215 2.06413 2.63379 2.63374 2.06472 2.06624 2.06649 2.06436 2.06650 2.06602 2.06319 2.06474 2.06716 2.06648 2.06415 2.06618 2.63343 2.04548 2.62820 2.04214 2.63546 2.04843 2.63713 2.04754 2.04905 2.09841 1.86397 1.87840 1.83491 1.88705 1.89326 1.77200 2.04060 1.78601 1.77621 2.03035 2.01323 1.77734 2.20131 2.13336 2.09462 1.90813 1.99848 1.96663 1.89564 1.92552 1.88296 1.92351 1.86611 1.97321 1.85459 1.90034 1.90533 1.94890 1.87673 1.90701 1.83656 1.87129 1.98846 1.93020 1.92446 1.87469 1.86060 1.87474 1.99430 1.92985 1.92391 2.08173 2.07093 2.12786 1.94258 1.92914 1.91013 1.90004 1.88429 1.89656 1.93162 1.93188 1.91194 1.90010 1.89373 1.89374 1.93485 1.93039 1.90680 1.90673 1.89295 1.89121 1.91200 1.93328 1.92958 1.89358 1.89109 1.90345 2.07078 2.10398 2.10841 2.07254 2.10440 2.10615 2.09740 2.08709 2.09870 2.09757 2.08611 2.09949 2.10015 2.09124 2.09179 -0.90861 3.01399 3.12680 0.76622 1.11147 -1.24912 0.41059 -2.80784 2.70192 -0.51651 -1.60010 1.46465 -1.13220 2.91122 1.07743 -1.86674 2.32684 0.31008 1.69370 -0.55252 -2.75657 -3.11549 -0.88812 1.32710 -1.47260 2.66881 0.61988 -1.94963 2.18881 0.12675 -2.21672 1.98134 -0.05872 0.10644 -1.97869 2.26444 1.13317 -3.08980 -1.01701 -3.05755 -0.99733 1.07546 -1.02594 1.03428 3.10706 1.11443 -0.99924 -3.08742 -3.12055 1.04896 -1.03922 -0.94141 -3.05509 1.13992 -1.02419 1.08408 -3.11156 -3.11268 -1.00441 1.08314 0.98832 3.09659 -1.09905 1.02267 -1.09513 3.10780 3.08262 0.96483 -1.11544 -1.01795 -3.13574 1.06718 -3.13072 -1.04247 1.06959 1.08450 -3.11044 -0.99838 -1.10126 0.98699 3.09905 3.05343 -0.09389 -0.00872 3.12715 -3.05339 0.07311 0.00923 3.13573 -0.00034 3.14096 -3.13620 0.00511 -0.00067 3.13575 -3.12716 0.00927 0.00868 -3.13543 -3.13262 0.00645 -0.00817 3.13594 3.13863 -0.00044 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000003 0.000965 0.000205 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.350026e-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 1 1 1 1 2 2 3 4 4 5 6 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 20 20 21 21 22 22 23 7 8 9 14 4 11 4 5 6 12 13 10 30 11 24 25 26 27 15 16 28 17 18 29 19 20 31 32 33 34 35 36 37 38 39 40 41 42 21 43 22 44 23 45 23 46 47 1.4695 1.4695 1.6611 1.7943 2.117 1.8552 1.9596 1.607 1.6125 1.4777 1.4898 1.4758 1.0207 1.5248 1.0937 1.092 1.0907 1.0917 1.5176 1.5156 1.0926 1.5157 1.5146 1.0923 1.3937 1.3937 1.0926 1.0934 1.0935 1.0924 1.0935 1.0933 1.0918 1.0926 1.0939 1.0935 1.0923 1.0934 1.3936 1.0824 1.3908 1.0807 1.3946 1.084 1.3955 1.0835 1.0843 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 7 7 7 8 8 9 4 2 2 2 3 3 5 4 4 1 1 10 9 9 9 11 11 24 2 2 2 10 10 26 5 5 5 15 15 16 6 6 6 17 17 18 1 1 19 12 12 12 31 31 32 12 12 12 34 34 35 13 13 13 37 37 38 13 13 13 40 40 41 14 14 21 14 14 22 19 19 23 20 20 23 21 21 22 1 1 1 1 1 1 2 4 4 4 4 4 4 5 6 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 8 9 14 9 14 14 11 3 5 6 5 6 6 12 13 10 30 30 11 24 25 24 25 25 10 26 27 26 27 27 15 16 28 16 28 28 17 18 29 18 29 29 19 20 20 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 21 43 43 22 44 44 23 45 45 23 46 46 22 47 47 120.2296 106.7972 107.6245 105.1321 108.1201 108.4766 101.5294 116.9181 102.3299 101.7687 116.332 115.3491 101.834 126.1248 122.2301 120.0131 109.3261 114.5055 112.6812 108.6114 110.325 107.8855 110.2071 106.9202 113.0561 106.2569 108.8808 109.1668 111.6666 107.5308 109.2626 105.228 107.2183 113.9304 110.5917 110.2627 107.4134 106.6046 107.4155 114.2648 110.5715 110.2306 119.2747 118.6544 121.9184 111.3014 110.5315 109.4429 108.8639 107.9618 108.665 110.6738 110.6886 109.5463 108.8675 108.5027 108.5036 110.858 110.6034 109.2515 109.2474 108.4578 108.3593 109.5498 110.7686 110.5573 108.494 108.3513 109.0593 118.6467 120.5494 120.8031 118.7473 120.5731 120.6739 120.1722 119.5818 120.2461 120.1817 119.5259 120.2918 120.3301 119.8191 119.8506 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 7 7 8 8 14 14 7 7 8 8 9 9 11 11 11 4 4 4 2 3 6 2 3 5 4 4 4 4 4 4 1 1 1 30 30 30 9 9 9 24 24 24 25 25 25 5 5 5 16 16 16 28 28 28 5 5 5 15 15 15 28 28 28 6 6 6 18 18 18 29 29 29 6 6 6 17 17 17 29 29 29 1 1 20 20 1 1 19 19 14 14 43 43 14 14 44 44 19 19 45 45 20 20 46 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 5 5 5 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 9 9 9 9 9 9 14 14 14 14 14 14 4 4 4 11 11 11 5 5 5 6 6 6 12 12 12 13 13 13 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 10 30 10 30 10 30 19 20 19 20 19 20 3 5 6 10 26 27 12 12 12 13 13 13 15 16 28 17 18 29 11 24 25 11 24 25 2 26 27 2 26 27 2 26 27 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 21 43 21 43 22 44 22 44 23 45 23 45 23 46 23 46 22 47 22 47 21 47 21 -52.064 172.6846 179.1491 43.8978 63.6784 -71.573 23.5271 -160.8736 154.8107 -29.59 -91.6774 83.9219 -64.8724 166.7971 61.7291 -106.956 133.3215 17.7692 97.0467 -31.6529 -157.936 -178.5098 -50.8908 76.0331 -84.3919 152.8939 35.4984 -111.6965 125.418 7.2718 -127.0094 113.5209 -3.3658 6.0964 -113.3734 129.7399 64.9279 -177.0347 -58.2692 -175.1823 -57.145 61.6206 -58.7809 59.2564 178.0219 63.8495 -57.2546 -176.8986 -178.7965 60.0994 -59.5446 -53.9426 -175.0467 65.3093 -58.6858 62.1091 -178.2831 -178.3464 -57.5515 62.0562 56.6244 177.4192 -62.973 58.5871 -62.7528 178.056 176.6146 55.2746 -63.9166 -58.3331 -179.673 61.1358 -179.378 -59.73 61.2818 62.1343 -178.2178 -57.206 -63.0982 56.5497 177.5615 174.9506 -5.3779 -0.4994 179.172 -174.9491 4.1861 0.5282 179.6634 -0.019 179.9644 -179.6896 0.2937 -0.0379 179.666 -179.1722 0.5317 0.4967 -179.6478 -179.4865 0.369 -0.4679 179.6767 179.8304 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0704445785 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 373.3228609999998 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;9;5;6;7;8;4;1;2;3;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nS0S0S0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.9016,-.787,-.8175;.1227,-.1601,1.7697;3.1848,-1.5216,1.0625;1.7166,-.4215,.4618;2.0564,1.0986,.1049;.9799,-.9202,-.8686;-4.2274,-1.0649,-.2877;-2.6461,-.8859,-2.2463;-1.8688,-1.8433,-.1103;-1.8657,-2.0601,1.3287;-.4957,-1.8713,1.9555;3.1554,1.8595,.6654;1.7238,-1.3835,-2.0339;-2.4438,.8399,-.2853;2.77,2.3951,2.027;3.4655,2.9507,-.3343;1.2393,-.5841,-3.2221;1.495,-2.8702,-2.1731;-3.0409,1.3847,.8429;-1.4311,1.5088,-.9601;-2.6001,2.614,1.3104;-1.0004,2.7353,-.4824;-1.5784,3.2849,.6544;-2.1892,-3.081,1.5453;-2.585,-1.4017,1.8175;-.5646,-2.0744,3.0237;.233,-2.5751,1.5499;4.0181,1.1942,.7594;2.789,-1.1933,-1.8744;-.9636,-1.8729,-.5681;2.5912,1.5925,2.7441;1.8742,3.0162,1.9699;3.5803,3.0084,2.4229;3.7133,2.5352,-1.3117;2.6264,3.6388,-.4512;4.3252,3.5269,.0085;1.4241,.482,-3.0863;.1726,-.7365,-3.3958;1.7734,-.9017,-4.1184;2.0417,-3.2496,-3.0371;1.8492,-3.4082,-1.2933;.4371,-3.0974,-2.3196;-3.8411,.8696,1.357;-.9803,1.0917,-1.8499;-3.0594,3.0469,2.1893;-.2138,3.2648,-1.0032;-1.2363,4.2427,1.0247; 0.000000 4.029066 0.000000 6.412349 3.424959 0.000000 4.806097 2.078349 1.930422 0.000000 5.384058 2.845163 3.009287 1.597963 0.000000 3.884093 2.876303 2.992050 1.600476 2.486373 0.000000 1.454545 4.896427 7.547984 6.025560 6.657383 5.241572 0.000000 1.454820 4.931728 6.734404 5.155935 5.619617 3.879093 2.523645 0.000000 1.637843 3.214605 5.197849 3.899259 4.909992 3.089023 2.490044 2.466502 0.000000 2.701873 2.785337 5.086036 4.033517 5.182398 3.771519 3.029997 3.843016 1.455217 0.000000 3.828014 1.828980 3.803407 3.037683 4.331064 3.325278 4.428051 4.821927 2.480666 1.518318 0.000000 6.774270 3.807297 3.404516 2.704541 1.449499 3.848761 7.997903 7.047935 6.289290 6.404238 5.377166 0.000000 4.819712 4.304345 3.426508 2.674671 3.293219 1.458056 6.210284 4.403319 4.101050 4.964777 4.591257 4.455588 0.000000 1.771928 3.436501 6.250884 4.411131 4.524424 3.893494 2.609505 2.620092 2.749626 3.368787 4.020724 5.770103 5.036787 0.000000 7.098207 3.688260 4.055020 3.390078 2.425855 4.751876 8.142052 7.639431 6.637051 6.467268 5.373259 1.513069 5.644698 5.911739 0.000000 7.398962 5.027767 4.693811 3.881280 2.368333 4.631199 8.678046 7.465098 7.175498 7.503015 6.647291 1.512072 4.970600 6.275165 2.523574 0.000000 4.792781 5.132770 4.798102 3.718323 3.816831 2.391562 6.223146 4.017491 4.574914 5.703479 5.610307 4.975510 1.511830 4.921188 6.226744 5.078427 0.000000 5.050489 4.977345 3.891413 3.603921 4.610405 2.402022 6.289678 4.592618 4.077395 4.920678 4.691118 5.760601 1.510724 5.730836 6.854946 6.414625 2.528271 0.000000 2.737345 3.640578 6.874194 5.103151 5.158420 4.940529 2.947290 3.854226 3.564037 3.672008 4.279858 6.217047 6.216228 1.387939 6.015804 6.795034 6.222703 6.912001 0.000000 2.730163 3.556848 5.880554 3.956803 3.669468 3.423673 3.859474 2.977516 3.485757 4.261971 4.560776 4.878640 4.412704 1.388636 5.230411 5.142711 4.077859 5.404629 2.420280 0.000000 4.023226 3.914072 7.115454 5.344960 5.043079 5.482242 4.328565 4.990197 4.735042 4.731454 4.996201 5.840469 6.772013 2.391316 5.422102 6.293680 6.746385 7.679960 1.387121 2.782634 0.000000 4.016637 3.836195 6.166360 4.270748 3.516795 4.175324 4.989231 4.351151 4.675003 5.198455 5.236250 4.399485 5.176136 2.390515 4.541921 4.473614 4.851930 6.364541 2.782839 1.384815 2.405803 0.000000 4.527449 4.000640 6.779141 4.963007 4.277081 5.152361 5.179292 5.191281 5.192962 5.394942 5.426841 4.943746 6.318574 2.758594 4.645885 5.150771 6.159245 7.438124 2.405237 2.404647 1.387189 1.388667 0.000000 3.369428 3.731938 5.616466 4.847967 6.129369 4.532018 3.402785 4.405023 2.091820 1.092694 2.121254 7.331323 5.568146 4.334666 7.403639 8.478870 6.381096 5.238765 4.600164 5.283813 5.714665 6.273292 6.456883 0.000000 2.724190 2.979223 5.820241 4.615511 5.543199 4.489454 2.691171 4.096858 2.103367 1.090808 2.145877 6.701896 5.779209 3.076688 6.567795 7.757768 6.379023 5.893046 2.986877 4.185370 4.047594 4.991458 4.932510 1.746695 0.000000 4.676984 2.389513 4.267322 3.807840 5.045523 4.343696 5.039897 5.789557 3.402397 2.136827 1.089524 5.905613 5.594071 4.793097 5.664793 7.264350 6.669799 5.646447 4.780536 5.427814 5.390719 5.967919 5.946712 2.416238 2.447400 0.000000 4.315950 2.427560 3.171816 2.832506 4.348425 3.024120 5.054940 5.055090 2.776536 2.172221 1.091358 5.384129 4.060246 4.711136 5.600654 6.673408 5.267701 3.942084 5.186382 5.074214 5.916989 5.818219 6.198578 2.474479 3.064296 1.749067 0.000000 7.368531 4.246099 2.856973 2.827741 2.070287 4.043811 8.613320 7.600936 6.681258 6.747878 5.585970 1.093515 4.439684 6.555395 2.146344 2.141710 5.170798 5.611217 7.062155 5.722757 6.791210 5.394738 5.975210 7.578059 7.173591 6.067380 5.400029 0.000000 5.802178 4.632148 2.981636 2.684013 3.115653 2.087914 7.194755 5.456529 5.022965 5.716430 5.090977 3.988089 1.093716 5.834474 5.300803 4.472418 2.142154 2.139096 6.929555 5.093839 7.326779 5.633070 6.747099 6.327819 6.523357 6.001294 4.490940 3.761436 0.000000 2.235414 3.095057 4.471187 3.217315 4.289872 2.185175 3.373994 2.573218 1.014837 2.108723 2.566677 5.693753 3.100031 3.103198 6.236218 6.552796 3.682079 3.100875 4.113186 3.436324 5.132188 4.609103 5.336187 2.725517 2.922691 3.619570 2.531960 5.998970 4.031198 0.000000 6.965524 3.180318 3.588569 3.166986 2.737787 4.686317 7.921299 7.647010 6.312195 5.933654 4.706223 2.170405 5.695394 5.924068 1.091060 3.476504 6.493179 6.730258 5.948007 5.468716 5.481657 4.961488 4.961525 6.792002 6.051225 4.845999 4.935226 2.476644 5.397305 5.967962 0.000000 6.711400 3.632715 4.809710 3.757281 2.681216 4.934820 7.679953 7.310033 6.477041 6.337698 5.431779 2.163629 5.950630 5.335453 1.091578 2.801118 6.350047 7.208245 5.300034 4.667097 4.540459 3.788964 3.704463 7.339488 6.279002 5.742223 5.842371 3.062943 5.773763 6.196637 1.772174 0.000000 8.180470 4.735007 4.746358 4.368388 3.367882 5.747133 9.214029 8.702585 7.723199 7.519597 6.375169 2.142226 6.526640 6.951649 1.090569 2.760224 7.088890 7.747856 6.998062 6.229500 6.292047 5.431227 5.460391 8.434316 7.604342 6.586031 6.568242 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0.2615033 0.1763945 0.1492095 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= 693 692 692 693 693 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= 682 RedAO= T EigKep= 1.04D-06 NBF= 682 NBsUse= 682 1.00D-06 EigRej= -1.00D+00 NBFU= 682 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= 693 693 693 693 693 MxSgAt= 47 MxSgA2= 47. 1 -2.51561070e+00 1.53807593e+00 -4.20092132e-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 16 16 16 15 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005804827 0.004842401 0.003342541 -0.003508958 0.007727751 0.007412312 0.011763371 -0.008796700 0.004345624 -0.005138106 0.001523840 -0.000762254 -0.002715940 0.001701317 -0.006635666 -0.008091611 -0.000605774 0.001962222 -0.014314245 -0.003734896 0.005598818 0.002940234 -0.002017861 -0.015713031 0.002944650 -0.008278380 -0.002880923 -0.002090252 -0.003003463 0.008087809 0.000564221 -0.005872117 0.002629287 0.008400634 0.006483458 0.003350426 0.005205567 -0.002670250 -0.009193611 -0.000614327 0.003837193 -0.000510092 -0.000341876 0.001270463 0.004744978 0.001390730 0.002504776 -0.002800406 -0.001136831 0.002757357 -0.002896659 -0.000394970 -0.004427490 0.000227731 -0.004614747 -0.001727874 0.004296174 0.002909136 -0.000475036 -0.006187009 -0.001820424 0.001885472 0.003750788 0.003169075 0.002338697 -0.002203952 0.001730039 0.004457019 0.001616327 -0.000756969 -0.001434666 -0.000515534 -0.001267608 0.001120489 -0.001298208 -0.000288561 0.000148420 0.001220376 0.000478749 0.000456004 -0.001109060 -0.000632720 -0.000663934 -0.000462787 -0.000548234 0.000863220 0.001273903 0.002192021 0.001913791 -0.001772332 -0.000525200 -0.001369799 0.000070202 -0.001575690 0.000202108 -0.001346132 0.001957684 0.001110594 0.000238746 -0.000392245 -0.001779062 -0.001171700 -0.002113592 -0.000067742 0.000363127 0.001721831 0.000946373 0.001294636 0.000019851 0.001338518 0.001606777 -0.001540119 -0.000604360 0.001089471 0.001277280 -0.001140035 -0.001574180 0.001085532 -0.000262479 -0.001936696 0.000181160 0.000183089 0.001703861 -0.001846114 0.001032673 0.000146665 -0.000397442 -0.001563989 -0.000743157 -0.000022319 -0.002085903 0.000151951 -0.000678266 0.000487530 0.001203890 0.001101209 0.000240538 -0.000538154 0.000529563 0.001208719 0.000522900 0.015713031 0.003654193 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2439.99046728840 -2439.99046773703 -0.000000448626 -2439.99046773743 -0.000000000400 -2439.99046774155 -0.000000004120 -2439.99046774174 -0.000000000193 -2439.99046774168 0.000000000065 -2439.99046774192 -0.000000000239 -2439.99046774211 -0.000000000193 -2439.99046774 8 2.433917860336e+03 -1.181992898780e+04 3.915959719026e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323613232 LenY= 11323115502 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) PT100589.800S 2023-05-24T12:34:47.000 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 S S S P O O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.231265 0.946048 0.071732 -0.983961 0.117328 0.095230 -0.214904 -0.249696 -0.294762 -0.083522 -1.067510 0.234175 -0.156983 0.735461 -0.755446 -0.545255 -0.540382 -0.482447 -0.386453 -0.585895 -0.266644 -0.093841 -0.358133 0.195493 0.196311 0.244321 0.282201 0.189929 0.229501 0.383780 0.182424 0.173626 0.165697 0.164408 0.165010 0.165664 0.167044 0.172076 0.167514 0.167508 0.176897 0.166862 0.181535 0.200187 0.166472 0.165363 0.164772 -0.00000 -89.07550 -88.86177 -88.81333 -77.19616 -19.16278 -19.16127 -19.12906 -19.12901 -14.34602 -10.24077 -10.24068 -10.22103 -10.21667 -10.21628 -10.19487 -10.19259 -10.18812 -10.18695 -10.18608 -10.16141 -10.16093 -10.15942 -10.15876 -8.13686 -7.94866 -7.90117 -6.67792 -6.09968 -6.09942 -6.09778 -5.91230 -5.90890 -5.90243 -5.86555 -5.85794 -5.85765 -4.84029 -4.83938 -4.83814 -1.13150 -1.08209 -1.04154 -1.02151 -0.93646 -0.87821 -0.82174 -0.79982 -0.78790 -0.78014 -0.76510 -0.74415 -0.71363 -0.69639 -0.69474 -0.67298 -0.64356 -0.62429 -0.61649 -0.60776 -0.60069 -0.56313 -0.55639 -0.53467 -0.52626 -0.50171 -0.49877 -0.48959 -0.47695 -0.46804 -0.46349 -0.45736 -0.45596 -0.45190 -0.44330 -0.44250 -0.43932 -0.43766 -0.41647 -0.40535 -0.40201 -0.39281 -0.39185 -0.39004 -0.38972 -0.38630 -0.38140 -0.36973 -0.36795 -0.36309 -0.36165 -0.35855 -0.34040 -0.33912 -0.33764 -0.33150 -0.32752 -0.32302 -0.32204 -0.31025 -0.29510 -0.27916 -0.27149 -0.26415 -0.25343 -0.24038 -0.04624 -0.03017 -0.02674 -0.00316 0.00571 0.00805 0.01222 0.01603 0.02503 0.02791 0.02867 0.03089 0.03397 0.03748 0.04323 0.04714 0.04891 0.05109 0.05286 0.05507 0.05653 0.06360 0.06678 0.06953 0.07354 0.07431 0.07741 0.07934 0.08206 0.08577 0.08799 0.08889 0.09075 0.09405 0.09569 0.09861 0.10028 0.10645 0.10789 0.10848 0.11063 0.11680 0.11947 0.11989 0.12109 0.12379 0.12660 0.13150 0.13207 0.13597 0.13726 0.14313 0.14579 0.14605 0.14956 0.15239 0.15805 0.16114 0.16458 0.16832 0.17080 0.17233 0.17555 0.17760 0.18044 0.18260 0.18503 0.18638 0.18934 0.19274 0.19733 0.19913 0.20015 0.20346 0.20510 0.20714 0.20838 0.21226 0.21243 0.21467 0.21550 0.22031 0.22220 0.22406 0.22720 0.23206 0.23296 0.23622 0.23841 0.24133 0.24376 0.24487 0.24938 0.25387 0.25566 0.25789 0.25998 0.26102 0.26430 0.26703 0.26890 0.27058 0.27264 0.27551 0.27955 0.28294 0.28598 0.29081 0.29210 0.29531 0.29814 0.30487 0.30716 0.31096 0.31231 0.31755 0.31814 0.32429 0.32564 0.33218 0.33529 0.33724 0.33927 0.33970 0.34718 0.35034 0.35459 0.35798 0.36112 0.36806 0.37049 0.37643 0.37773 0.37963 0.38532 0.39240 0.39266 0.40183 0.40411 0.41176 0.41697 0.41939 0.42819 0.43000 0.43678 0.44204 0.44626 0.45077 0.45346 0.46608 0.47420 0.48028 0.48564 0.48897 0.49585 0.49658 0.51153 0.51616 0.52256 0.52820 0.53363 0.53870 0.55520 0.56023 0.56398 0.56585 0.57202 0.57349 0.58176 0.58646 0.58741 0.59584 0.60154 0.60964 0.61180 0.62288 0.62503 0.63029 0.63512 0.64069 0.64977 0.65263 0.65618 0.65947 0.66409 0.66891 0.67224 0.67795 0.68063 0.68301 0.68959 0.69335 0.69738 0.70036 0.70708 0.70990 0.71408 0.71728 0.72174 0.72861 0.73333 0.73671 0.74079 0.74436 0.74725 0.75010 0.75524 0.75727 0.76304 0.77137 0.77556 0.78512 0.78816 0.79173 0.79530 0.80133 0.81400 0.81762 0.82482 0.82830 0.83430 0.84328 0.84581 0.84899 0.85245 0.86866 0.87452 0.87521 0.88704 0.89273 0.89432 0.90275 0.90980 0.91548 0.92608 0.93698 0.94933 0.95201 0.95965 0.96649 0.96769 0.97748 0.98548 0.99252 0.99716 1.00406 1.00625 1.01914 1.02409 1.03635 1.03921 1.04635 1.05658 1.06147 1.06906 1.07474 1.08069 1.09945 1.10553 1.11045 1.12313 1.12687 1.14447 1.15233 1.15823 1.16377 1.18040 1.18229 1.19201 1.19667 1.20092 1.20689 1.22736 1.23263 1.23317 1.23885 1.25815 1.26420 1.27584 1.27980 1.29248 1.29996 1.31316 1.32689 1.34221 1.35900 1.38601 1.38716 1.41934 1.43740 1.44521 1.46270 1.46616 1.47197 1.48807 1.48953 1.49225 1.50285 1.51015 1.51890 1.52468 1.53207 1.53805 1.54192 1.54915 1.55716 1.56929 1.57359 1.57458 1.58029 1.58818 1.59049 1.59810 1.60071 1.60525 1.61022 1.61492 1.63258 1.63431 1.64297 1.64827 1.65550 1.65604 1.66297 1.66629 1.67380 1.67584 1.68137 1.68805 1.69472 1.70088 1.70614 1.71640 1.72116 1.72982 1.73933 1.73998 1.74649 1.75891 1.77168 1.77603 1.77728 1.79001 1.80081 1.80234 1.80397 1.81717 1.82421 1.83757 1.85293 1.85589 1.86798 1.88606 1.88807 1.89696 1.90830 1.90890 1.92288 1.93209 1.93518 1.94516 1.95012 1.95075 1.96317 1.96710 1.97022 1.98258 1.98304 1.99545 2.00339 2.00793 2.01259 2.03385 2.03940 2.04642 2.05867 2.06929 2.07662 2.08151 2.08402 2.10545 2.10666 2.11372 2.12479 2.13356 2.13803 2.15554 2.17336 2.18464 2.19519 2.21450 2.25700 2.26530 2.27753 2.29223 2.30726 2.31081 2.32232 2.33079 2.36551 2.36997 2.38538 2.39398 2.40126 2.41360 2.43358 2.45570 2.46926 2.48105 2.49204 2.49605 2.50418 2.50710 2.51673 2.51832 2.53056 2.53155 2.53866 2.54904 2.55057 2.55638 2.57806 2.59045 2.60204 2.60796 2.61629 2.62810 2.63155 2.64334 2.64746 2.65716 2.66205 2.66991 2.68689 2.69300 2.69802 2.71333 2.71968 2.73017 2.73470 2.73903 2.75516 2.75652 2.76332 2.77306 2.77970 2.79242 2.79726 2.81450 2.81647 2.82967 2.83999 2.84945 2.85509 2.86165 2.87326 2.87622 2.88447 2.89135 2.89630 2.90527 2.91555 2.92255 2.92462 2.93421 2.95469 2.95640 2.96534 2.96994 2.97827 2.98798 2.99871 3.00980 3.02412 3.04378 3.04772 3.07563 3.09543 3.09637 3.11771 3.13820 3.15456 3.19144 3.20288 3.20665 3.23314 3.27248 3.27873 3.30158 3.38329 3.40700 3.40993 3.44028 3.46155 3.50300 3.52815 3.54477 3.56469 3.60349 3.65238 3.75417 3.78839 3.79074 3.79567 3.79881 3.80849 3.81694 3.84352 3.85503 3.86382 3.86987 3.95175 3.96630 4.00353 4.03912 4.06070 4.12673 4.15131 4.16462 4.16941 4.18867 4.30216 4.31348 4.37498 4.81888 4.83681 5.07513 5.08467 5.09069 5.12404 5.14223 5.16664 5.17502 5.21249 5.27685 5.32594 5.50041 5.53890 7.18970 7.97286 8.04619 8.20263 13.99618 14.02701 14.05218 17.37287 17.39314 17.40277 17.42516 17.46435 17.52036 17.52944 17.53734 17.58806 23.61673 23.81478 23.82627 23.84969 23.89454 23.96541 23.98067 23.98435 23.98825 23.99063 24.00439 24.06942 24.09286 24.18932 35.54672 49.90197 49.92859 49.93752 49.95378 163.32797 189.17019 189.25389 189.31778 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 S S S P O O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.167328 0.849515 0.056865 -0.894166 0.119785 0.006273 -0.191990 -0.256914 -0.313457 -0.043855 -1.091302 0.181907 -0.059469 0.784940 -0.736472 -0.532431 -0.519395 -0.558636 -0.325822 -0.587554 -0.273067 -0.108742 -0.385980 0.195914 0.194123 0.244994 0.287770 0.192890 0.226285 0.422508 0.177016 0.177118 0.168329 0.166487 0.166202 0.168502 0.171816 0.173252 0.170069 0.169644 0.177839 0.172926 0.185209 0.200233 0.169232 0.166957 0.167324 -0.00000 -2.47489464e+00 1.92762700e+00 -4.04416851e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.2906 4.8995 -1.0279 8.0395 -199.3865 -154.0675 -162.6675 0.9002 -25.8376 -1.0809 -27.3460 17.9730 9.3730 0.9002 -25.8376 -1.0809 -159.4967 34.3024 -17.3875 -8.6319 85.6641 -1.7090 10.4752 -13.5848 10.0728 15.4715 -6303.4386 -3313.8437 -2054.8601 -74.5359 -188.6653 -5.6451 -71.8809 -155.0593 -3.8817 -1530.9089 -1352.4568 -926.2241 -41.1276 -109.8055 -9.3648 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -2439.9904677 5.088E-9 5.746E-6 -17.0937678,13.1381232,3.9556446,1.540872,-21.1585675,0.2266309 C01 [X(C14H24N1O4P1S3)] 2.0577438 1.985223 1.3523988 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Gaussian 16 GINC-GARGANTA APULGAR Optimization bensulide CONF301 octanol EM64L-G16RevC.01 135 C1[X(C14H24NO4PS3)] 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 0 373.3228609999998 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Optimization bensulide CONF301 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 32 32 32 31 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 30.9737634 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 1 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 13.6000000 12.9400000 5.6000000 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/unknown_herbicides/bensulide/gaussian/octanol/CONF301/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 1 1 1 1 2 2 3 4 4 5 6 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 20 20 21 21 22 22 23 7 8 9 14 4 11 4 5 6 12 13 10 30 11 24 25 26 27 15 16 28 17 18 29 19 20 31 32 33 34 35 36 37 38 39 40 41 42 21 43 22 44 23 45 23 46 47 1.4695 1.4695 1.6611 1.7943 2.117 1.8552 1.9596 1.607 1.6125 1.4777 1.4898 1.4758 1.0207 1.5248 1.0937 1.092 1.0907 1.0917 1.5176 1.5156 1.0926 1.5157 1.5146 1.0923 1.3937 1.3937 1.0926 1.0934 1.0935 1.0924 1.0935 1.0933 1.0918 1.0926 1.0939 1.0935 1.0923 1.0934 1.3936 1.0824 1.3908 1.0807 1.3946 1.084 1.3955 1.0835 1.0843 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 7 7 7 8 8 9 4 2 2 2 3 3 5 4 4 1 1 10 9 9 9 11 11 24 2 2 2 10 10 26 5 5 5 15 15 16 6 6 6 17 17 18 1 1 19 12 12 12 31 31 32 12 12 12 34 34 35 13 13 13 37 37 38 13 13 13 40 40 41 14 14 21 14 14 22 19 19 23 20 20 23 21 21 22 1 1 1 1 1 1 2 4 4 4 4 4 4 5 6 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 8 9 14 9 14 14 11 3 5 6 5 6 6 12 13 10 30 30 11 24 25 24 25 25 10 26 27 26 27 27 15 16 28 16 28 28 17 18 29 18 29 29 19 20 20 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 21 43 43 22 44 44 23 45 45 23 46 46 22 47 47 120.2296 106.7972 107.6245 105.1321 108.1201 108.4766 101.5294 116.9181 102.3299 101.7687 116.332 115.3491 101.834 126.1248 122.2301 120.0131 109.3261 114.5055 112.6812 108.6114 110.325 107.8855 110.2071 106.9202 113.0561 106.2569 108.8808 109.1668 111.6666 107.5308 109.2626 105.228 107.2183 113.9304 110.5917 110.2627 107.4134 106.6046 107.4155 114.2648 110.5715 110.2306 119.2747 118.6544 121.9184 111.3014 110.5315 109.4429 108.8639 107.9618 108.665 110.6738 110.6886 109.5463 108.8675 108.5027 108.5036 110.858 110.6034 109.2515 109.2474 108.4578 108.3593 109.5498 110.7686 110.5573 108.494 108.3513 109.0593 118.6467 120.5494 120.8031 118.7473 120.5731 120.6739 120.1722 119.5818 120.2461 120.1817 119.5259 120.2918 120.3301 119.8191 119.8506 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 7 7 8 8 14 14 7 7 8 8 9 9 11 11 11 4 4 4 2 3 6 2 3 5 4 4 4 4 4 4 1 1 1 30 30 30 9 9 9 24 24 24 25 25 25 5 5 5 16 16 16 28 28 28 5 5 5 15 15 15 28 28 28 6 6 6 18 18 18 29 29 29 6 6 6 17 17 17 29 29 29 1 1 20 20 1 1 19 19 14 14 43 43 14 14 44 44 19 19 45 45 20 20 46 46 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 5 5 5 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 9 9 9 9 9 9 14 14 14 14 14 14 4 4 4 11 11 11 5 5 5 6 6 6 12 12 12 13 13 13 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 10 30 10 30 10 30 19 20 19 20 19 20 3 5 6 10 26 27 12 12 12 13 13 13 15 16 28 17 18 29 11 24 25 11 24 25 2 26 27 2 26 27 2 26 27 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 21 43 21 43 22 44 22 44 23 45 23 45 23 46 23 46 22 47 22 47 21 47 21 47 -52.064 172.6846 179.1491 43.8978 63.6784 -71.573 23.5271 -160.8736 154.8107 -29.59 -91.6774 83.9219 -64.8724 166.7971 61.7291 -106.956 133.3215 17.7692 97.0467 -31.6529 -157.936 -178.5098 -50.8908 76.0331 -84.3919 152.8939 35.4984 -111.6965 125.418 7.2718 -127.0094 113.5209 -3.3658 6.0964 -113.3734 129.7399 64.9279 -177.0347 -58.2692 -175.1823 -57.145 61.6206 -58.7809 59.2564 178.0219 63.8495 -57.2546 -176.8986 -178.7965 60.0994 -59.5446 -53.9426 -175.0467 65.3093 -58.6858 62.1091 -178.2831 -178.3464 -57.5515 62.0562 56.6244 177.4192 -62.973 58.5871 -62.7528 178.056 176.6146 55.2746 -63.9166 -58.3331 -179.673 61.1358 -179.378 -59.73 61.2818 62.1343 -178.2178 -57.206 -63.0982 56.5497 177.5615 174.9506 -5.3779 -0.4994 179.172 -174.9491 4.1861 0.5282 179.6634 -0.019 179.9644 -179.6896 0.2937 -0.0379 179.666 -179.1722 0.5317 0.4967 -179.6478 -179.4865 0.369 -0.4679 179.6767 179.8304 -0.025 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00156 0.00278 0.00285 0.00309 0.00314 0.00347 0.00465 0.00624 0.00694 0.00865 0.01160 0.01239 0.01448 0.01635 0.01717 0.01731 0.01864 0.02020 0.02305 0.02501 0.02699 0.02822 0.02892 0.03534 0.03654 0.03747 0.04209 0.04342 0.04353 0.04382 0.04400 0.04424 0.04453 0.04546 0.04580 0.04790 0.05767 0.05819 0.06176 0.06587 0.06929 0.07008 0.08358 0.08983 0.10560 0.10793 0.10902 0.11382 0.11514 0.11674 0.11801 0.12099 0.12160 0.12247 0.12290 0.12322 0.12524 0.12545 0.12587 0.12695 0.12860 0.13119 0.13453 0.13553 0.14250 0.14528 0.14582 0.14707 0.14822 0.15604 0.15647 0.15970 0.16611 0.17440 0.17719 0.17788 0.18410 0.18606 0.19380 0.19543 0.19945 0.20223 0.20464 0.20898 0.21330 0.24133 0.24274 0.24967 0.25483 0.26736 0.27223 0.27926 0.28444 0.29450 0.29463 0.31281 0.31631 0.31868 0.32590 0.33132 0.33351 0.33418 0.33488 0.33490 0.33503 0.33581 0.33669 0.33688 0.33720 0.33959 0.34031 0.34211 0.34224 0.34269 0.34531 0.34564 0.34788 0.35628 0.35683 0.35864 0.35948 0.36281 0.36522 0.38927 0.41263 0.41412 0.42457 0.46230 0.46361 0.49991 0.51679 0.54510 0.56040 0.60607 1.02403 Angle between quadratic step and forces= 78.66 degrees. 1 2 0.00068318 0.00000027 0.00000017 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 2.77695 2.77687 3.13899 3.39070 4.00046 3.50583 3.70320 3.03686 3.04713 2.79240 2.81524 2.78886 1.92887 2.88148 2.06681 2.06356 2.06114 2.06302 2.86785 2.86414 2.06469 2.86419 2.86215 2.06413 2.63378 2.63374 2.06472 2.06624 2.06649 2.06436 2.06650 2.06601 2.06319 2.06473 2.06715 2.06647 2.06415 2.06617 2.63343 2.04547 2.62820 2.04214 2.63546 2.04843 2.63712 2.04754 2.04905 2.09840 1.86396 1.87840 1.83490 1.88705 1.89327 1.77202 2.04061 1.78599 1.77620 2.03038 2.01322 1.77734 2.20129 2.13332 2.09462 1.90810 1.99850 1.96666 1.89563 1.92553 1.88296 1.92348 1.86611 1.97320 1.85453 1.90033 1.90532 1.94895 1.87677 1.90699 1.83658 1.87131 1.98846 1.93019 1.92445 1.87472 1.86060 1.87475 1.99430 1.92984 1.92389 2.08174 2.07091 2.12788 1.94258 1.92914 1.91014 1.90003 1.88429 1.89656 1.93162 1.93188 1.91194 1.90010 1.89373 1.89375 1.93484 1.93039 1.90680 1.90673 1.89295 1.89123 1.91200 1.93328 1.92959 1.89358 1.89109 1.90344 2.07078 2.10398 2.10841 2.07253 2.10440 2.10616 2.09740 2.08710 2.09869 2.09757 2.08612 2.09949 2.10016 2.09124 2.09179 -0.90869 3.01392 3.12674 0.76616 1.11140 -1.24918 0.41062 -2.80777 2.70196 -0.51644 -1.60007 1.46471 -1.13224 2.91116 1.07738 -1.86673 2.32690 0.31013 1.69378 -0.55245 -2.75650 -3.11558 -0.88821 1.32703 -1.47292 2.66850 0.61956 -1.94947 2.18896 0.12692 -2.21673 1.98131 -0.05874 0.10640 -1.97874 2.26439 1.13321 -3.08984 -1.01699 -3.05751 -0.99737 1.07548 -1.02592 1.03422 3.10707 1.11438 -0.99928 -3.08746 -3.12059 1.04893 -1.03925 -0.94148 -3.05514 1.13986 -1.02426 1.08401 -3.11163 -3.11273 -1.00446 1.08309 0.98828 3.09655 -1.09909 1.02254 -1.09524 3.10766 3.08251 0.96472 -1.11555 -1.01810 -3.13589 1.06702 -3.13074 -1.04249 1.06957 1.08445 -3.11049 -0.99843 -1.10127 0.98698 3.09903 3.05346 -0.09386 -0.00872 3.12714 -3.05344 0.07306 0.00922 3.13572 -0.00033 3.14097 -3.13617 0.00513 -0.00066 3.13576 -3.12715 0.00928 0.00867 -3.13545 -3.13263 0.00644 -0.00817 3.13595 3.13863 -0.00044 -0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 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-1.02403 1.08423 -3.11141 -3.11255 -1.00429 1.08325 0.98845 3.09672 -1.09893 1.02275 -1.09503 3.10788 3.08270 0.96491 -1.11536 -1.01784 -3.13563 1.06729 -3.13076 -1.04250 1.06954 1.08449 -3.11043 -0.99840 -1.10128 0.98698 3.09902 3.05338 -0.09393 -0.00871 3.12716 -3.05334 0.07314 0.00923 3.13571 -0.00035 3.14096 -3.13621 0.00510 -0.00067 3.13573 -3.12714 0.00927 0.00869 -3.13542 -3.13262 0.00646 -0.00817 3.13594 3.13865 -0.00043 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000003 0.003221 0.000683 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -9.369444e-09 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 705 A 682 A 682 1076 705 105 105 3030.1347561264 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 -0.0713976997 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 4.101995 0.000000 6.366829 3.475323 0.000000 4.738396 2.116953 1.959647 0.000000 5.319726 2.918391 3.035887 1.607039 0.000000 3.717499 2.911017 3.024233 1.612474 2.499096 0.000000 1.469500 5.013202 7.550693 6.004071 6.650620 5.097169 0.000000 1.469455 4.976386 6.604876 5.022153 5.462957 3.663671 2.548148 0.000000 1.661082 3.279178 5.150495 3.841777 4.872694 2.940362 2.515834 2.488545 0.000000 2.718378 2.825346 5.120143 4.029489 5.197781 3.689574 3.062076 3.874870 1.475800 0.000000 3.855300 1.855207 3.879436 3.081107 4.397734 3.318347 4.479707 4.844780 2.497699 1.524812 0.000000 6.732183 3.859247 3.485072 2.750650 1.477677 3.911089 8.018806 6.912074 6.280568 6.444688 5.463161 0.000000 4.590817 4.377613 3.527780 2.716938 3.254845 1.489763 5.996675 4.063640 3.957162 4.931560 4.661958 4.491335 0.000000 1.794279 3.526749 6.286827 4.412480 4.532416 3.829816 2.641122 2.649294 2.804950 3.377730 4.061391 5.777678 4.912200 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0.2615033 0.1763945 0.1492095 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= 682 RedAO= T EigKep= 1.04D-06 NBF= 682 NBsUse= 682 1.00D-06 EigRej= -1.00D+00 NBFU= 682 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= 693 693 693 693 693 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2439.99046774183 -2439.99046774149 0.000000000345 -2439.99046774 2 2.433917860487e+03 -1.181992898851e+04 3.915959719578e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323613232 LenY= 11323115502 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 47. Will process 48 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 14511 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 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= 800000000 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= 6.06D-14 1.00D-09 XBig12= 2.74D+02 5.20D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 6.06D-14 1.00D-09 XBig12= 4.59D+01 1.03D+00. 141 vectors produced by pass 2 Test12= 6.06D-14 1.00D-09 XBig12= 3.84D-01 4.36D-02. 141 vectors produced by pass 3 Test12= 6.06D-14 1.00D-09 XBig12= 1.81D-03 3.56D-03. 141 vectors produced by pass 4 Test12= 6.06D-14 1.00D-09 XBig12= 1.00D-05 3.17D-04. 122 vectors produced by pass 5 Test12= 6.06D-14 1.00D-09 XBig12= 2.10D-08 8.34D-06. 40 vectors produced by pass 6 Test12= 6.06D-14 1.00D-09 XBig12= 2.93D-11 3.89D-07. 4 vectors produced by pass 7 Test12= 6.06D-14 1.00D-09 XBig12= 3.43D-14 1.76D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 871 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 365.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 370.500 -8.259 384.754 -30.197 -1.536 340.065 413.883 3.963 428.086 -38.032 -6.123 385.717 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT66481.500S 2023-05-24T14:53:37.000 -89.07550 -88.86177 -88.81333 -77.19616 -19.16278 -19.16127 -19.12906 -19.12901 -14.34602 -10.24077 -10.24068 -10.22103 -10.21667 -10.21628 -10.19487 -10.19259 -10.18812 -10.18695 -10.18608 -10.16141 -10.16093 -10.15942 -10.15876 -8.13686 -7.94866 -7.90117 -6.67792 -6.09968 -6.09942 -6.09778 -5.91230 -5.90890 -5.90243 -5.86555 -5.85794 -5.85765 -4.84029 -4.83938 -4.83814 -1.13150 -1.08209 -1.04154 -1.02151 -0.93646 -0.87821 -0.82174 -0.79982 -0.78790 -0.78014 -0.76510 -0.74415 -0.71363 -0.69639 -0.69474 -0.67298 -0.64356 -0.62429 -0.61649 -0.60776 -0.60069 -0.56313 -0.55639 -0.53467 -0.52626 -0.50171 -0.49877 -0.48959 -0.47695 -0.46804 -0.46349 -0.45736 -0.45596 -0.45190 -0.44330 -0.44250 -0.43932 -0.43766 -0.41647 -0.40535 -0.40201 -0.39281 -0.39185 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0.84899 0.85245 0.86866 0.87452 0.87521 0.88704 0.89273 0.89432 0.90275 0.90980 0.91548 0.92608 0.93698 0.94933 0.95201 0.95965 0.96649 0.96769 0.97748 0.98548 0.99252 0.99716 1.00406 1.00625 1.01914 1.02409 1.03635 1.03921 1.04635 1.05658 1.06147 1.06906 1.07474 1.08069 1.09945 1.10553 1.11045 1.12313 1.12687 1.14447 1.15233 1.15823 1.16377 1.18040 1.18229 1.19201 1.19667 1.20092 1.20689 1.22736 1.23263 1.23317 1.23885 1.25815 1.26420 1.27584 1.27980 1.29248 1.29996 1.31316 1.32689 1.34221 1.35900 1.38601 1.38716 1.41934 1.43740 1.44521 1.46270 1.46616 1.47197 1.48807 1.48953 1.49225 1.50285 1.51015 1.51890 1.52468 1.53207 1.53805 1.54192 1.54915 1.55716 1.56929 1.57359 1.57458 1.58029 1.58818 1.59049 1.59810 1.60071 1.60525 1.61022 1.61492 1.63258 1.63431 1.64297 1.64827 1.65550 1.65604 1.66297 1.66629 1.67380 1.67584 1.68137 1.68805 1.69472 1.70088 1.70614 1.71640 1.72116 1.72982 1.73933 1.73998 1.74649 1.75891 1.77168 1.77603 1.77728 1.79001 1.80081 1.80234 1.80397 1.81717 1.82421 1.83757 1.85293 1.85589 1.86798 1.88606 1.88807 1.89696 1.90830 1.90890 1.92288 1.93209 1.93518 1.94516 1.95012 1.95075 1.96317 1.96710 1.97022 1.98258 1.98304 1.99545 2.00339 2.00793 2.01259 2.03385 2.03940 2.04642 2.05867 2.06929 2.07662 2.08151 2.08402 2.10545 2.10666 2.11372 2.12479 2.13356 2.13803 2.15554 2.17336 2.18464 2.19519 2.21450 2.25700 2.26530 2.27753 2.29223 2.30726 2.31081 2.32232 2.33079 2.36551 2.36997 2.38538 2.39398 2.40126 2.41360 2.43358 2.45570 2.46926 2.48105 2.49204 2.49605 2.50418 2.50710 2.51673 2.51832 2.53056 2.53155 2.53866 2.54904 2.55057 2.55638 2.57806 2.59045 2.60204 2.60796 2.61629 2.62810 2.63155 2.64334 2.64746 2.65716 2.66205 2.66991 2.68689 2.69300 2.69802 2.71333 2.71968 2.73017 2.73470 2.73903 2.75516 2.75652 2.76332 2.77306 2.77970 2.79242 2.79726 2.81450 2.81647 2.82967 2.83999 2.84945 2.85509 2.86165 2.87326 2.87622 2.88447 2.89135 2.89630 2.90527 2.91555 2.92255 2.92462 2.93421 2.95469 2.95640 2.96534 2.96994 2.97827 2.98798 2.99871 3.00980 3.02412 3.04378 3.04772 3.07563 3.09543 3.09637 3.11771 3.13820 3.15456 3.19144 3.20288 3.20665 3.23314 3.27248 3.27873 3.30158 3.38329 3.40700 3.40993 3.44028 3.46155 3.50300 3.52815 3.54477 3.56469 3.60349 3.65238 3.75417 3.78839 3.79074 3.79567 3.79881 3.80849 3.81694 3.84352 3.85503 3.86382 3.86987 3.95175 3.96630 4.00353 4.03912 4.06070 4.12673 4.15131 4.16462 4.16941 4.18867 4.30216 4.31348 4.37498 4.81888 4.83681 5.07513 5.08467 5.09069 5.12404 5.14223 5.16664 5.17502 5.21249 5.27685 5.32594 5.50041 5.53890 7.18970 7.97286 8.04619 8.20263 13.99618 14.02701 14.05218 17.37287 17.39314 17.40277 17.42516 17.46435 17.52036 17.52944 17.53734 17.58806 23.61673 23.81478 23.82627 23.84969 23.89454 23.96541 23.98067 23.98435 23.98825 23.99063 24.00439 24.06942 24.09286 24.18932 35.54672 49.90197 49.92859 49.93752 49.95378 163.32797 189.17019 189.25389 189.31778 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 S S S P O O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.167328 0.849515 0.056865 -0.894166 0.119785 0.006273 -0.191990 -0.256914 -0.313457 -0.043855 -1.091302 0.181907 -0.059469 0.784940 -0.736472 -0.532431 -0.519395 -0.558636 -0.325822 -0.587554 -0.273067 -0.108742 -0.385980 0.195914 0.194123 0.244994 0.287770 0.192890 0.226285 0.422508 0.177016 0.177118 0.168329 0.166487 0.166202 0.168502 0.171816 0.173252 0.170069 0.169644 0.177839 0.172926 0.185209 0.200233 0.169232 0.166957 0.167324 -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 S S S P O O O O N C C C C C C C C C C C C C C 0.167328 0.849515 0.056865 -0.894166 0.119785 0.006273 -0.191990 -0.256914 0.109051 0.346182 -0.558539 0.374797 0.166816 0.784940 -0.214008 -0.031239 -0.004258 -0.038227 -0.140613 -0.387322 -0.103835 0.058215 -0.218657 0.00000 -2.47489469e+00 1.92762698e+00 -4.04416815e-01 3.70500010e+02 -8.25900358e+00 3.84754399e+02 -3.01972763e+01 -1.53627894e+00 3.40064919e+02 -5.9866 -0.0023 -0.0023 -0.0008 10.6022 15.5502 20.5232 27.3190 34.7082 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 20.1579 27.1140 34.2714 43.7788 45.5740 57.5753 64.6564 69.0602 76.7872 89.4287 118.0696 126.3517 155.0805 165.3659 183.8468 193.2985 205.9637 219.4083 234.9726 243.5566 249.6673 254.8322 270.9281 292.6315 308.3869 314.8181 317.2428 348.3187 359.7354 368.1450 388.0733 399.1574 408.4848 431.4894 438.9641 453.9420 468.2172 470.1997 488.3130 532.4593 542.3649 559.6849 620.9586 621.6715 626.4533 659.3707 694.8604 721.3584 740.2032 747.5451 761.1900 828.6135 853.6653 888.0065 890.9188 896.9115 908.3417 944.1656 946.7257 949.5421 950.9154 955.7947 956.2801 962.0156 996.2047 1014.6680 1018.7255 1037.4057 1048.4814 1068.8794 1093.1603 1107.1676 1111.3339 1115.0930 1117.6122 1161.6102 1162.7377 1184.0373 1196.2765 1202.8348 1203.8475 1219.8806 1241.5866 1271.2213 1330.7484 1332.8364 1348.5230 1362.6735 1366.2768 1370.4195 1383.6073 1387.5054 1408.1770 1410.4429 1417.2280 1418.7982 1456.6295 1471.5349 1472.3841 1472.7752 1474.7120 1477.8017 1482.6664 1482.9397 1493.8885 1494.5081 1498.5054 1505.5878 1510.7694 1620.3158 1623.1280 3029.0098 3030.5721 3033.2525 3035.2189 3047.3352 3065.1701 3068.0850 3068.7467 3093.2554 3098.7248 3099.0852 3103.5390 3105.7885 3107.8048 3108.8949 3109.5850 3117.0316 3123.5925 3172.8095 3184.7178 3194.0265 3205.9332 3234.0335 3449.1108 3.8027 3.1592 5.2417 5.3391 3.2400 4.4522 5.2403 4.8181 4.1013 5.2685 4.9851 6.0913 5.7276 4.8452 6.0214 6.3907 5.0856 3.5691 1.0518 2.1298 1.3938 2.2563 1.3765 1.1597 7.2705 5.1404 3.2283 3.8318 6.7051 2.9222 2.9797 4.5656 2.8812 3.4001 3.3175 4.3090 4.4630 3.8742 3.1668 6.3840 7.6430 4.0675 8.0172 4.3961 6.4580 2.6539 2.2087 5.0701 3.7759 4.6547 1.6062 1.5615 1.2496 3.1299 2.9380 3.1943 5.0177 1.3462 1.5631 1.4426 2.0028 1.3876 1.4870 2.2786 1.3774 6.3663 1.3159 3.8325 1.9903 2.9292 3.9580 1.6726 3.6824 1.6338 1.6531 2.0274 2.0238 1.1019 1.9149 1.4113 1.4723 1.5497 4.2106 1.1741 2.3019 1.3352 1.7183 1.3350 1.1680 1.3079 1.2210 1.1502 1.3601 1.3848 1.2391 1.2526 1.0898 1.0643 1.1982 1.6384 1.0489 1.0636 1.0549 1.0581 1.1888 1.0490 1.0614 1.9652 1.0763 5.4331 5.7673 1.0348 1.0349 1.0357 1.0355 1.0639 1.0868 1.0625 1.0873 1.1001 1.1028 1.1022 1.1025 1.1014 1.1028 1.1021 1.1035 1.1035 1.1067 1.0874 1.0909 1.0954 1.0947 1.0915 1.0759 0.0009 0.0014 0.0036 0.0060 0.0040 0.0087 0.0129 0.0135 0.0142 0.0248 0.0409 0.0573 0.0812 0.0781 0.1199 0.1407 0.1271 0.1012 0.0342 0.0744 0.0512 0.0863 0.0595 0.0585 0.4074 0.3002 0.1914 0.2739 0.5112 0.2333 0.2644 0.4286 0.2833 0.3730 0.3766 0.5232 0.5765 0.5047 0.4449 1.0664 1.3246 0.7507 1.8214 1.0010 1.4932 0.6798 0.6283 1.5544 1.2189 1.5326 0.5483 0.6317 0.5365 1.4542 1.3740 1.5140 2.4392 0.7071 0.8254 0.7663 1.0670 0.7469 0.8012 1.2425 0.8054 3.8618 0.8046 2.4301 1.2891 1.9718 2.7867 1.2080 2.6796 1.1969 1.2165 1.6118 1.6121 0.9102 1.6146 1.2031 1.2572 1.3588 3.8243 1.1179 2.4017 1.3975 1.8410 1.4605 1.2846 1.4472 1.3772 1.3047 1.5890 1.6231 1.4664 1.4856 1.3624 1.3579 1.5304 2.0938 1.3440 1.3685 1.3663 1.3709 1.5632 1.3804 1.4043 2.6246 1.4474 8.4043 8.9522 5.5941 5.6003 5.6144 5.6206 5.8209 6.0161 5.8925 6.0329 6.2017 6.2388 6.2370 6.2568 6.2597 6.2753 6.2763 6.2869 6.3167 6.3620 6.4497 6.5190 6.5843 6.6290 6.7259 7.5414 0.9762 0.3287 0.8053 1.1252 0.4237 4.0682 0.5599 1.2725 1.9943 6.0225 4.3697 7.6132 1.3471 1.0118 1.8471 3.1356 3.2727 3.3237 0.3046 3.6112 0.1127 4.7089 3.4082 0.8095 4.2908 2.9265 2.4816 0.8573 6.5405 3.8427 15.6546 7.0168 0.0830 22.7198 22.0737 32.3850 7.5621 11.0471 9.1696 94.4377 118.6971 80.4478 254.5937 104.3149 0.1172 199.8330 61.5202 143.9406 44.6429 389.8456 33.6259 15.6232 0.0715 235.6946 8.4048 115.5171 643.4547 0.1727 68.9970 44.4720 207.6823 4.6519 31.9007 246.7465 0.0072 17.8993 0.2831 81.3152 23.7329 156.6906 65.1784 37.4402 247.6588 36.3625 79.0199 19.7940 17.2515 0.1339 21.7160 11.1056 14.9814 74.0326 361.5462 1.7736 2.0761 14.5680 3.9409 2.1551 12.9941 1.7257 2.2682 15.5624 24.1202 35.0996 28.7995 25.0726 21.9237 0.9876 10.4839 19.3299 2.6741 3.6978 17.0624 3.8404 50.4649 19.6194 7.7704 6.6128 17.3838 1.8341 0.1557 18.6162 18.2810 14.1553 13.2205 37.8707 5.1986 11.0939 4.7647 9.8451 2.4172 2.5302 35.9513 62.9126 36.7008 60.6755 25.3923 31.7830 1.7130 1.2886 12.5432 11.7228 3.7845 4.5167 461.4344 -0.00 0.03 0.03 0.01 -0.04 -0.02 -0.05 0.04 0.03 0.00 -0.01 -0.00 0.06 0.01 0.01 -0.00 -0.04 -0.03 -0.01 0.06 0.02 0.02 0.04 0.03 0.02 -0.00 0.04 0.02 -0.03 0.03 0.02 -0.05 0.02 0.08 0.05 0.04 0.00 -0.06 -0.05 -0.05 0.01 0.01 0.05 -0.04 -0.08 0.23 0.20 0.04 0.06 -0.11 -0.04 -0.04 -0.07 -0.11 -0.08 0.02 0.00 -0.05 -0.01 0.01 -0.11 0.00 -0.01 -0.09 -0.02 0.00 -0.12 -0.02 -0.01 0.03 -0.04 0.05 0.01 -0.03 0.01 0.02 -0.08 0.01 0.03 -0.06 0.04 0.02 0.04 0.17 -0.00 -0.03 -0.02 0.02 -0.01 0.03 -0.07 -0.14 -0.08 0.12 -0.05 -0.22 0.07 -0.01 -0.05 0.26 0.27 0.14 0.29 0.22 -0.09 0.24 0.23 0.07 0.07 -0.11 0.01 0.06 -0.13 -0.07 0.07 -0.13 -0.05 -0.03 -0.09 -0.12 -0.08 -0.04 -0.11 -0.03 -0.10 -0.14 -0.07 0.04 0.00 -0.03 -0.01 0.02 -0.14 0.01 -0.02 -0.09 -0.04 -0.00 -0.15 -0.03 -0.02 -0.01 0.02 0.02 0.01 -0.03 -0.02 -0.02 0.02 -0.01 0.00 -0.01 -0.01 0.04 -0.01 0.00 -0.00 -0.04 -0.03 -0.01 0.03 0.03 -0.01 0.04 0.03 0.01 -0.01 0.03 0.02 -0.04 0.02 0.02 -0.05 0.01 0.08 0.05 0.00 -0.01 -0.02 -0.02 -0.03 0.02 -0.01 0.21 0.17 0.19 -0.03 -0.13 0.03 -0.03 -0.01 -0.02 -0.00 -0.02 0.00 -0.05 0.00 -0.04 -0.03 0.02 -0.01 -0.07 -0.01 -0.07 -0.05 0.01 -0.04 -0.07 -0.00 -0.07 0.02 -0.05 0.04 0.02 -0.04 0.00 0.03 -0.06 0.00 0.02 -0.04 0.02 0.09 0.14 -0.16 -0.01 -0.03 -0.03 0.01 -0.01 0.02 0.31 0.30 0.17 0.19 0.09 0.36 0.24 0.21 0.17 -0.14 -0.22 -0.11 -0.04 -0.24 0.19 0.00 -0.07 0.02 -0.04 -0.01 -0.04 -0.03 0.01 -0.02 -0.02 -0.00 -0.02 -0.01 -0.02 0.01 0.01 -0.04 0.00 -0.00 -0.02 0.01 -0.05 -0.00 -0.04 -0.01 0.03 0.01 -0.08 -0.02 -0.09 -0.04 0.02 -0.04 -0.08 -0.01 -0.09 -0.02 0.03 0.06 -0.04 -0.02 -0.01 -0.06 0.00 -0.02 -0.04 -0.03 -0.02 -0.02 -0.04 0.01 -0.03 -0.05 -0.06 0.00 -0.04 0.10 -0.08 0.08 0.08 -0.02 0.04 0.06 0.00 0.02 0.06 0.01 -0.01 0.03 -0.03 -0.06 0.08 -0.01 -0.07 -0.06 0.04 0.06 -0.01 -0.09 -0.05 0.07 0.03 -0.07 0.10 0.08 -0.10 -0.06 -0.06 -0.08 -0.12 0.14 0.02 0.00 0.01 0.12 -0.07 0.20 0.05 -0.05 0.07 0.15 -0.12 0.17 0.12 -0.10 0.04 0.03 0.08 -0.02 0.04 0.06 0.03 -0.03 0.02 0.03 -0.02 0.03 -0.04 -0.07 0.11 -0.02 -0.03 -0.01 -0.04 0.07 0.06 -0.13 -0.05 0.05 -0.08 -0.04 0.03 -0.10 -0.07 0.11 0.07 -0.07 0.10 0.05 -0.06 0.06 0.03 -0.08 0.15 0.07 -0.11 -0.01 0.08 -0.09 -0.14 0.14 -0.12 -0.05 -0.04 -0.09 -0.12 -0.12 -0.05 -0.12 -0.05 -0.11 -0.18 0.17 -0.03 0.05 -0.07 0.15 -0.08 0.28 0.02 -0.04 0.05 0.21 -0.17 0.22 0.14 -0.14 -0.02 0.03 -0.04 -0.08 -0.08 -0.07 -0.07 -0.09 0.06 -0.04 -0.07 -0.01 -0.01 -0.04 -0.02 -0.02 -0.04 -0.02 -0.03 0.04 -0.05 -0.00 0.03 -0.04 -0.03 0.03 -0.02 -0.03 0.01 -0.03 -0.04 -0.07 -0.04 0.05 0.05 -0.07 0.02 -0.05 -0.00 -0.01 0.04 0.01 0.19 0.04 -0.05 0.02 0.08 -0.09 -0.05 0.01 -0.01 0.11 -0.01 0.05 0.05 0.08 0.09 -0.01 0.03 0.01 0.11 0.11 0.18 0.06 0.06 0.11 0.13 0.10 0.20 0.02 0.03 -0.01 -0.08 0.04 -0.03 -0.05 -0.10 -0.04 0.00 -0.09 -0.01 0.02 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Gaussian 16 24-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C14H24NO4PS3)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 373.3228609999998 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oldchk=/home/apulgar/almacen/pesticidas/unknown_herbicides/bensulide/gaussian/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction bensulide CONF301 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 32 32 32 31 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 30.9737634 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 1 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 13.6000000 12.9400000 5.6000000 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 705 A 682 A 682 1076 705 105 105 3030.1347561264 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 -0.0713976997 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 4.101995 0.000000 6.366829 3.475323 0.000000 4.738396 2.116953 1.959647 0.000000 5.319726 2.918391 3.035887 1.607039 0.000000 3.717499 2.911017 3.024233 1.612474 2.499096 0.000000 1.469500 5.013202 7.550693 6.004071 6.650620 5.097169 0.000000 1.469455 4.976386 6.604876 5.022153 5.462957 3.663671 2.548148 0.000000 1.661082 3.279178 5.150495 3.841777 4.872694 2.940362 2.515834 2.488545 0.000000 2.718378 2.825346 5.120143 4.029489 5.197781 3.689574 3.062076 3.874870 1.475800 0.000000 3.855300 1.855207 3.879436 3.081107 4.397734 3.318347 4.479707 4.844780 2.497699 1.524812 0.000000 6.732183 3.859247 3.485072 2.750650 1.477677 3.911089 8.018806 6.912074 6.280568 6.444688 5.463161 0.000000 4.590817 4.377613 3.527780 2.716938 3.254845 1.489763 5.996675 4.063640 3.957162 4.931560 4.661958 4.491335 0.000000 1.794279 3.526749 6.286827 4.412480 4.532416 3.829816 2.641122 2.649294 2.804950 3.377730 4.061391 5.777678 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2.151625 1.084311 7.388925 5.787159 6.680853 7.063512 6.235751 7.545286 6.275014 4.848542 3.462427 5.153401 6.145739 4.570852 5.981435 6.060043 6.569403 7.735526 9.117310 8.653819 8.092906 4.297358 4.293257 2.479842 2.481744 0.000000 C14H24NO4PS3 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 0 373.3228609999998 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;9;5;6;7;8;4;1;2;3;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nS0S0S0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.9734,-.5991,.3881;-.315,.5302,-1.7884;-3.0386,-1.6021,-1.452;-1.6702,-.5262,-.5519;-2.2034,.6249,.4347;-.6681,-1.3468,.4085;4.3226,-.4969,-.1853;2.7672,-1.2693,1.6795;2.0542,-1.457,-.6973;2.0079,-1.0448,-2.1136;.5837,-.86,-2.6259;-3.4565,1.3927,.2807;-1.1612,-2.2847,1.4557;2.3072,1.0625,.5091;-3.2153,2.5618,-.6564;-3.8478,1.8022,1.6865;-.8342,-1.6725,2.8031;-.4868,-3.6159,1.1967;2.8101,2.0607,-.3236;1.2362,1.2921,1.3708;2.212,3.319,-.2946;.6496,2.553,1.3877;1.1325,3.5627,.5541;2.4845,-1.8212,-2.7189;2.5837,-.1287,-2.261;.6145,-.6084,-3.6868;-.004,-1.7741,-2.5217;-4.203,.713,-.137;-2.242,-2.3777,1.3285;1.1423,-1.6565,-.2844;-2.9572,2.2185,-1.661;-2.4066,3.1943,-.2802;-4.1254,3.1637,-.7291;-3.9795,.9232,2.3217;-3.0825,2.4464,2.1284;-4.7912,2.3539,1.6576;-1.2997,-.6904,2.9072;.2467,-1.5739,2.9285;-1.2152,-2.3222,3.5964;-.8251,-4.3474,1.9359;-.736,-3.9891,.2008;.599,-3.5189,1.2803;3.6516,1.8618,-.9747;.8601,.5006,2.0032;2.5913,4.1067,-.9355;-.1873,2.7438,2.0488;.6678,4.5422,.5679; 0.2615033 0.1763945 0.1492095 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= 682 RedAO= T EigKep= 1.04D-06 NBF= 682 NBsUse= 682 1.00D-06 EigRej= -1.00D+00 NBFU= 682 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= 693 693 693 693 693 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2439.99046774168 -2439.99046774162 0.000000000064 -2439.99046774 2 2.433917860450e+03 -1.181992898783e+04 3.915959718941e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323613232 LenY= 11323115502 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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2.03940 2.04642 2.05867 2.06929 2.07662 2.08151 2.08402 2.10545 2.10666 2.11372 2.12479 2.13356 2.13803 2.15554 2.17336 2.18464 2.19519 2.21450 2.25700 2.26530 2.27753 2.29223 2.30726 2.31081 2.32232 2.33079 2.36551 2.36997 2.38538 2.39398 2.40126 2.41360 2.43358 2.45570 2.46926 2.48105 2.49204 2.49605 2.50418 2.50710 2.51673 2.51832 2.53056 2.53155 2.53866 2.54904 2.55057 2.55638 2.57806 2.59045 2.60204 2.60796 2.61629 2.62810 2.63155 2.64334 2.64746 2.65716 2.66205 2.66991 2.68689 2.69300 2.69802 2.71333 2.71968 2.73017 2.73470 2.73903 2.75516 2.75652 2.76332 2.77306 2.77970 2.79242 2.79726 2.81450 2.81647 2.82967 2.83999 2.84945 2.85509 2.86165 2.87326 2.87622 2.88447 2.89135 2.89630 2.90527 2.91555 2.92255 2.92462 2.93421 2.95469 2.95640 2.96534 2.96994 2.97827 2.98798 2.99871 3.00980 3.02412 3.04378 3.04772 3.07563 3.09543 3.09637 3.11771 3.13820 3.15456 3.19144 3.20288 3.20665 3.23314 3.27248 3.27873 3.30158 3.38329 3.40700 3.40993 3.44028 3.46155 3.50300 3.52815 3.54477 3.56469 3.60349 3.65238 3.75417 3.78839 3.79074 3.79567 3.79881 3.80849 3.81694 3.84352 3.85503 3.86382 3.86987 3.95175 3.96630 4.00353 4.03912 4.06070 4.12673 4.15131 4.16462 4.16941 4.18867 4.30216 4.31348 4.37498 4.81888 4.83681 5.07513 5.08467 5.09069 5.12404 5.14223 5.16664 5.17502 5.21249 5.27685 5.32594 5.50041 5.53890 7.18970 7.97286 8.04619 8.20263 13.99618 14.02701 14.05218 17.37287 17.39314 17.40277 17.42516 17.46435 17.52036 17.52944 17.53734 17.58806 23.61673 23.81478 23.82627 23.84969 23.89454 23.96541 23.98067 23.98435 23.98825 23.99063 24.00439 24.06942 24.09286 24.18932 35.54672 49.90197 49.92859 49.93752 49.95378 163.32797 189.17019 189.25389 189.31778 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 S S S P O O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.167328 0.849515 0.056865 -0.894166 0.119785 0.006273 -0.191990 -0.256914 -0.313457 -0.043855 -1.091302 0.181907 -0.059469 0.784940 -0.736472 -0.532431 -0.519395 -0.558636 -0.325822 -0.587554 -0.273067 -0.108742 -0.385980 0.195914 0.194123 0.244994 0.287770 0.192890 0.226285 0.422508 0.177016 0.177118 0.168329 0.166487 0.166202 0.168502 0.171816 0.173252 0.170069 0.169644 0.177839 0.172926 0.185209 0.200233 0.169232 0.166957 0.167324 -0.00000 -6.2906 4.8995 -1.0279 8.0395 -199.3865 -154.0675 -162.6675 0.9002 -25.8376 -1.0809 -27.3460 17.9730 9.3730 0.9002 -25.8376 -1.0809 -159.4967 34.3024 -17.3875 -8.6319 85.6641 -1.7090 10.4752 -13.5848 10.0728 15.4715 -6303.4386 -3313.8437 -2054.8601 -74.5359 -188.6653 -5.6451 -71.8809 -155.0593 -3.8817 -1530.9089 -1352.4568 -926.2241 -41.1276 -109.8055 -9.3648 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA APULGAR 2023-05-24T00:00:00.000 0 Wavefunction bensulideCONF301 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2439.9904677 RMSD=4.861e-10 Dipole=2.0577438,1.985223,1.3523988 Quadrupole=-17.0937671,13.1381227,3.9556443,1.5408717,-21.1585675,0.2266306 PG=C01 [X(C14H24N1O4P1S3)] 0 -2.7430831314 -0.886250775 -0.8801634628 0 0.1757269042 -0.1748912286 1.9128419635 0 3.256764058 -1.5812642517 1.1336146456 0 1.7586678902 -0.4672151853 0.5379480521 0 2.1180665802 1.037632678 0.1033924633 0 0.9705359457 -1.0072266635 -0.7610162818 0 -4.1137699383 -1.214597587 -0.4644293669 0 -2.3565299383 -0.9799755 -2.2947622388 0 -1.7347936741 -1.9395030139 -0.0844216735 0 -1.8320504524 -2.090085607 1.3804509701 0 -0.4917425479 -1.8976232277 2.0815814693 0 3.2005033972 1.8717790096 0.6655837535 0 1.6762642958 -1.3938975736 -2.0147411496 0 -2.3876879399 0.778752297 -0.3136853169 0 2.7050301812 2.549608636 1.9297679924 0 3.5763652127 2.8357269356 -0.4419746887 0 1.3069742832 -0.3761973701 -3.075473491 0 1.2457737677 -2.8103732877 -2.3345039618 0 -3.1038810664 1.299970641 0.762369193 0 -1.3371735332 1.476563146 -0.906910945 0 -2.7457881604 2.5514927916 1.2598079961 0 -0.9914686273 2.7241447321 -0.3986744279 0 -1.6901966606 3.2585434063 0.6846694606 0 -2.1864708545 -3.1001728484 1.6047461413 0 -2.5722464581 -1.3964691862 1.7847334243 0 -0.6184706847 -2.0726237922 3.1506719129 0 0.2577323458 -2.6039316403 1.71931672 0 4.0382536684 1.2069674484 0.8890830843 0 2.7486037429 -1.3622923503 -1.8093338796 0 -0.7832393536 -1.8270981536 -0.4362204753 0 2.4668029495 1.8177559039 2.7052815979 0 1.8128852193 3.1461557374 1.7206071412 0 3.4849084371 3.2105905371 2.3179922411 0 3.8968664807 2.2924075513 -1.3338516825 0 2.7278548948 3.4743519408 -0.7027899676 0 4.4003122061 3.472411836 -0.1087800042 0 1.5890252515 0.6310934065 -2.7627025353 0 0.2334915359 -0.4033670171 -3.2772001129 0 1.8378078197 -0.6124379452 -4.0022983022 0 1.7470271006 -3.1482701525 -3.2457556417 0 1.5115610064 -3.4889723597 -1.5208833108 0 0.1657523036 -2.8555865394 -2.4987288107 0 -3.9246143814 0.7445606512 1.1977385625 0 -0.7929112747 1.0493370764 -1.7370124877 0 -3.2929647345 2.971562228 2.0959637369 0 -0.1732295896 3.2752222488 -0.8467780433 0 -1.4127337158 4.2293656662 1.0799525973 Gaussian 16 24-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C14H24NO4PS3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 373.3228609999998 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;9;5;6;7;8;4;1;2;3;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nS0S0S0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.7431,-.8863,-.8802;.1757,-.1749,1.9128;3.2568,-1.5813,1.1336;1.7587,-.4672,.5379;2.1181,1.0376,.1034;.9705,-1.0072,-.761;-4.1138,-1.2146,-.4644;-2.3565,-.98,-2.2948;-1.7348,-1.9395,-.0844;-1.832,-2.0901,1.3805;-.4917,-1.8976,2.0816;3.2005,1.8718,.6656;1.6763,-1.3939,-2.0147;-2.3877,.7788,-.3137;2.705,2.5496,1.9298;3.5764,2.8357,-.442;1.307,-.3762,-3.0755;1.2458,-2.8104,-2.3345;-3.1039,1.3,.7624;-1.3372,1.4766,-.9069;-2.7458,2.5515,1.2598;-.9915,2.7241,-.3987;-1.6902,3.2585,.6847;-2.1865,-3.1002,1.6047;-2.5722,-1.3965,1.7847;-.6185,-2.0726,3.1507;.2577,-2.6039,1.7193;4.0383,1.207,.8891;2.7486,-1.3623,-1.8093;-.7832,-1.8271,-.4362;2.4668,1.8178,2.7053;1.8129,3.1462,1.7206;3.4849,3.2106,2.318;3.8969,2.2924,-1.3339;2.7279,3.4744,-.7028;4.4003,3.4724,-.1088;1.589,.6311,-2.7627;.2335,-.4034,-3.2772;1.8378,-.6124,-4.0023;1.747,-3.1483,-3.2458;1.5116,-3.489,-1.5209;.1658,-2.8556,-2.4987;-3.9246,.7446,1.1977;-.7929,1.0493,-1.737;-3.293,2.9716,2.096;-.1732,3.2752,-.8468;-1.4127,4.2294,1.08; oldchk=/home/apulgar/almacen/pesticidas/unknown_herbicides/bensulide/gaussian/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum bensulide CONF301 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 32 32 32 31 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 30.9737634 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 1 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 13.6000000 12.9400000 5.6000000 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 705 A 682 A 682 1076 705 105 105 3030.1347561264 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 -0.0713976997 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 4.101995 0.000000 6.366829 3.475323 0.000000 4.738396 2.116953 1.959647 0.000000 5.319726 2.918391 3.035887 1.607039 0.000000 3.717499 2.911017 3.024233 1.612474 2.499096 0.000000 1.469500 5.013202 7.550693 6.004071 6.650620 5.097169 0.000000 1.469455 4.976386 6.604876 5.022153 5.462957 3.663671 2.548148 0.000000 1.661082 3.279178 5.150495 3.841777 4.872694 2.940362 2.515834 2.488545 0.000000 2.718378 2.825346 5.120143 4.029489 5.197781 3.689574 3.062076 3.874870 1.475800 0.000000 3.855300 1.855207 3.879436 3.081107 4.397734 3.318347 4.479707 4.844780 2.497699 1.524812 0.000000 6.732183 3.859247 3.485072 2.750650 1.477677 3.911089 8.018806 6.912074 6.280568 6.444688 5.463161 0.000000 4.590817 4.377613 3.527780 2.716938 3.254845 1.489763 5.996675 4.063640 3.957162 4.931560 4.661958 4.491335 0.000000 1.794279 3.526749 6.286827 4.412480 4.532416 3.829816 2.641122 2.649294 2.804950 3.377730 4.061391 5.777678 4.912200 0.000000 7.027288 3.717602 4.242921 3.454561 2.442590 4.785381 8.148464 7.478236 6.627301 6.512573 5.479076 1.517600 5.671750 5.839931 0.000000 7.347146 5.115987 4.700472 3.895343 2.378488 4.654076 8.691594 7.293261 7.151159 7.538954 6.732194 1.515636 4.896295 6.310114 2.542883 0.000000 4.634922 5.118939 4.792733 3.642681 3.572391 2.422416 6.074943 3.794117 4.543420 5.713681 5.669686 4.757558 1.515666 4.755198 5.963836 4.733065 0.000000 4.661366 5.111821 4.193166 3.742249 4.638037 2.408933 5.896472 4.040857 3.834719 4.877777 4.832586 5.894408 1.514587 5.492502 7.003060 6.394667 2.545190 0.000000 2.758197 3.775531 6.992649 5.178580 5.269896 4.923894 2.974553 3.886224 3.617409 3.673154 4.334535 6.331003 6.149720 1.393734 6.055400 6.959503 6.082287 6.738327 0.000000 2.749579 3.600996 5.883733 3.930665 3.626577 3.393526 3.891995 2.999967 3.536113 4.265901 4.585954 4.818656 4.306697 1.393713 5.053473 5.119214 3.889332 5.204562 2.436993 0.000000 4.049391 4.049058 7.288775 5.470265 5.223615 5.528045 4.362087 5.025710 4.795634 4.732200 5.054767 6.014441 6.770770 2.397233 5.491837 6.553356 6.617471 7.589549 1.393551 2.798989 0.000000 4.041651 3.887141 6.239546 4.315703 3.572898 4.231298 5.026607 4.379389 4.732959 5.200834 5.268979 4.408152 5.165921 2.396081 4.372209 4.569402 4.696830 6.275634 2.799746 1.390783 2.420333 0.000000 4.553745 4.096163 6.935251 5.079121 4.446706 5.231281 5.215662 5.223606 5.254824 5.395560 5.474825 5.083545 6.345477 2.762711 4.622865 5.402293 6.027690 7.386953 2.416723 2.415203 1.394625 1.395506 0.000000 3.374321 3.772555 5.670790 4.861547 6.156666 4.465865 3.398730 4.441883 2.098679 1.093709 2.132042 7.390658 5.561725 4.332081 7.480137 8.522573 6.444273 5.232779 4.573019 5.289257 5.689740 6.274105 6.444075 0.000000 2.718673 3.009987 5.868174 4.601609 5.545340 4.379915 2.732783 4.106371 2.118951 1.091988 2.160502 6.727450 5.699637 3.028038 6.591071 7.789425 6.301660 5.791763 2.932346 4.126096 3.986486 4.923981 4.863877 1.756082 0.000000 4.708407 2.400909 4.396294 3.880007 5.142786 4.354460 5.101204 5.819578 3.424869 2.146337 1.090706 6.026487 5.692800 4.823095 5.822482 7.388888 6.734247 5.840106 4.822411 5.438496 5.429853 5.978794 5.970855 2.429891 2.477945 0.000000 4.325808 2.438117 3.222280 2.866007 4.396936 3.034734 5.080259 5.058105 2.768591 2.178545 1.091705 5.459143 4.173680 4.751199 5.708987 6.728625 5.390150 4.177596 5.239909 5.107958 5.984203 5.868116 6.263668 2.496700 3.077503 1.760340 0.000000 7.314255 4.228088 2.905987 2.850034 2.081611 4.127514 8.611124 7.470800 6.646508 6.750739 5.619733 1.092590 4.558036 6.551545 2.159443 2.153581 5.067939 5.859051 7.143864 5.673931 6.925923 5.409090 6.088176 7.603343 7.160921 6.128261 5.431812 0.000000 5.590045 4.678056 2.994515 2.700161 3.133008 2.094413 6.994480 5.142392 4.838321 5.629103 5.091723 4.097395 1.092293 5.762164 5.411631 4.492018 2.157264 2.152032 6.924802 5.056386 7.411187 5.716386 6.875691 6.247490 6.421054 6.036838 4.494161 3.942810 0.000000 2.218844 3.027788 4.341249 3.042956 4.112839 1.963010 3.386501 2.578185 1.020712 2.114110 2.535601 5.546699 2.954412 3.062634 6.076305 6.383426 3.666028 2.947406 4.074378 3.382687 5.089221 4.556159 5.286087 2.784838 2.884202 3.599059 2.516631 5.848827 3.817774 0.000000 6.878225 3.138094 3.827207 3.227984 2.738619 4.715354 7.908614 7.489478 6.289106 5.958737 4.790202 2.168318 5.763531 5.810316 1.092603 3.488928 6.290927 6.950535 5.922460 5.256861 5.458834 4.734525 4.841424 6.859312 6.047369 4.985212 5.040183 2.478124 5.529364 5.806614 0.000000 6.616733 3.707640 4.977735 3.802377 2.674769 4.911068 7.675663 7.108599 6.458179 6.389013 5.557096 2.159304 5.880780 5.233332 1.093407 2.807666 5.972044 7.228124 5.338652 4.428799 4.620331 3.540318 3.654775 7.417877 6.314185 5.932304 5.956678 3.066618 5.801910 6.010410 1.778156 0.000000 8.111731 4.751454 4.941323 4.435619 3.390347 5.795890 9.223019 8.541706 7.716239 7.566122 6.477923 2.145637 6.576099 6.879459 1.093538 2.786809 6.833587 7.931674 7.034385 6.054695 6.354191 5.258789 5.426947 8.514634 7.628793 6.741174 6.676956 2.522395 6.203888 7.154095 1.768197 1.776706 0.000000 7.375543 5.520459 4.637182 3.961192 2.608498 4.447374 8.787791 7.122977 7.154421 7.706762 6.962861 2.158609 4.357009 6.544274 3.483940 1.092411 4.106366 5.836777 7.374926 5.314420 7.135759 4.995675 6.018565 8.644205 8.073587 7.717041 6.821970 2.477824 3.860236 6.299163 4.311029 3.794942 3.787972 0.000000 6.998391 5.164481 5.404755 4.244373 2.638062 4.814157 8.297644 6.944521 7.043255 7.489699 6.853951 2.159649 5.150428 5.795381 2.790346 1.093543 4.740808 6.660092 6.394042 4.534014 5.887633 3.806398 4.635817 8.526412 7.616019 7.537639 6.993829 3.064676 4.961653 6.364292 3.798343 2.611079 3.125352 1.778151 0.000000 8.403634 5.936067 5.328310 4.787192 3.343922 5.679431 9.725438 8.381956 8.181011 8.485372 7.587303 2.145042 5.893564 7.305801 2.807352 1.093286 5.760365 7.374168 7.860745 6.126922 7.334022 5.451169 6.145698 9.461541 8.712518 8.158408 7.577919 2.501810 5.384644 7.420325 3.794112 3.185574 2.606864 1.773885 1.774814 0.000000 4.961194 4.950529 4.780917 3.482722 2.942730 2.659581 6.419541 4.287414 4.982863 6.022815 5.847315 3.986140 2.160473 4.672658 5.190900 3.767719 1.091794 3.484949 5.907360 3.566710 6.217647 4.077799 5.435178 6.873960 6.488942 6.866667 5.685616 4.434624 2.495420 4.133142 5.663701 5.145456 6.005134 3.182406 3.691110 4.797888 0.000000 3.852137 5.195390 5.475665 4.109209 4.129953 2.690551 5.241036 2.829465 4.053109 5.367047 5.610286 5.433691 2.157903 4.129214 6.476194 5.450233 1.092610 2.776161 5.509767 3.408724 6.179947 4.423547 5.727702 6.079669 5.872103 6.695506 5.459693 5.867479 3.065935 3.336453 6.761002 6.330219 7.412056 4.946122 5.280733 6.513290 1.781092 0.000000 5.550429 6.159776 5.415687 4.543258 4.433731 3.378450 6.949848 4.543482 5.465742 6.680216 6.640188 5.460531 2.141765 5.778935 6.777907 5.252459 1.093891 2.821872 7.125984 4.901618 7.662217 5.667777 7.028441 7.336388 7.317993 7.702625 6.260956 5.663728 2.490165 4.589357 7.161920 6.846846 7.567996 4.449546 5.327362 6.197734 1.773375 1.772938 0.000000 5.556424 6.158011 4.890163 4.637306 5.373662 3.370599 6.769328 4.737623 4.855742 5.944017 5.912421 6.527792 2.144348 6.412052 7.756909 6.856813 2.811944 1.093530 7.706051 6.030885 8.542411 7.077463 8.264987 6.245165 6.857897 6.904121 5.212125 6.427652 2.501236 4.005151 7.784236 8.018036 8.626160 6.154524 7.161552 7.791917 3.813384 3.134688 2.647837 0.000000 5.028586 4.955609 3.705596 3.664814 4.847296 2.651258 6.158995 4.675049 3.873383 4.642668 4.418526 6.030822 2.158787 5.905501 7.056616 6.740125 3.485394 1.092299 7.032035 5.757499 7.895852 6.791711 7.787470 4.857588 5.655365 5.326022 3.585287 5.851834 2.477145 3.033880 6.850863 7.390736 7.969643 6.256918 7.115935 7.668102 4.303842 3.773469 3.812913 1.773896 0.000000 3.867733 5.162188 4.936818 4.178888 5.073433 2.661533 5.014532 3.149830 3.206269 4.430039 4.725382 6.447525 2.156948 4.950039 7.434760 6.946479 2.789694 1.093371 6.212400 4.853884 7.200012 6.073120 7.138708 4.736168 5.289018 5.757062 4.226547 6.555752 3.062077 2.492451 7.363198 7.519093 8.427105 6.463745 7.061012 7.980408 3.775225 2.573711 3.176194 1.773173 1.780045 0.000000 2.893655 4.262577 7.548892 5.848369 6.147965 5.555896 2.576215 4.198866 3.693704 3.528091 4.421190 7.233333 6.801682 2.155856 6.909866 7.957784 6.847332 7.200500 1.082419 3.414708 2.158353 3.882091 3.402348 4.238959 2.599514 4.762464 5.382980 7.982253 7.616637 4.376241 6.653920 6.241791 7.889062 8.365425 7.437682 8.857345 6.789565 6.215518 7.879552 8.189401 7.407139 6.584530 0.000000 2.878170 3.969689 5.617867 3.739777 3.443983 2.879543 4.215800 2.621850 3.542790 4.544707 4.832902 4.732467 3.484732 2.154620 5.285044 4.894782 2.869346 4.405746 3.413255 1.080654 3.879579 2.153034 3.398567 5.507067 4.642273 5.802286 5.137746 5.501034 4.285267 3.156902 5.563289 4.810609 6.278043 4.868447 4.398421 5.957516 2.626897 2.352877 3.848857 5.132982 5.094463 4.092392 4.302699 0.000000 4.903307 4.686739 8.034506 6.306472 6.081914 6.493884 4.975266 5.980806 5.594688 5.316626 5.617474 6.739484 7.787706 3.381472 6.015115 7.324430 7.688348 8.582539 2.146729 3.882963 1.083982 3.403134 2.154756 6.191251 4.438017 5.805957 6.620834 7.636565 8.398464 5.978112 5.905714 5.122605 6.785720 7.994908 6.658535 8.018619 7.274494 7.259265 8.738346 9.559698 8.826299 8.187160 2.483007 4.963560 0.000000 4.891127 4.431767 6.266759 4.433456 3.340609 4.433387 5.986028 4.997016 5.496638 6.041421 5.952736 3.954613 5.156108 3.379405 4.064493 3.796904 4.526693 6.423502 3.883258 2.143258 3.402873 1.083512 2.155643 7.121009 5.874082 6.691584 6.429232 5.002748 5.565084 5.155031 4.659518 3.248504 4.837553 4.215311 2.911473 4.636897 3.710489 4.427685 5.395876 7.120655 7.003375 6.358511 4.965600 2.476103 4.299382 0.000000 5.637501 4.755459 7.454563 5.692928 4.858743 6.040781 6.270363 6.278271 6.286050 6.340472 6.276263 5.197295 7.123210 3.847011 4.527665 5.399037 6.773152 8.263419 3.397380 3.395771 2.150498 2.151625 1.084311 7.388925 5.787159 6.680853 7.063512 6.235751 7.545286 6.275014 4.848542 3.462427 5.153401 6.145739 4.570852 5.981435 6.060043 6.569403 7.735526 9.117310 8.653819 8.092906 4.297358 4.293257 2.479842 2.481744 0.000000 C14H24NO4PS3 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 0 373.3228609999998 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;9;5;6;7;8;4;1;2;3;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nS0S0S0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.9734,-.5991,.3881;-.315,.5302,-1.7884;-3.0386,-1.6021,-1.452;-1.6702,-.5262,-.5519;-2.2034,.6249,.4347;-.6681,-1.3468,.4085;4.3226,-.4969,-.1853;2.7672,-1.2693,1.6795;2.0542,-1.457,-.6973;2.0079,-1.0448,-2.1136;.5837,-.86,-2.6259;-3.4565,1.3927,.2807;-1.1612,-2.2847,1.4557;2.3072,1.0625,.5091;-3.2153,2.5618,-.6564;-3.8478,1.8022,1.6865;-.8342,-1.6725,2.8031;-.4868,-3.6159,1.1967;2.8101,2.0607,-.3236;1.2362,1.2921,1.3708;2.212,3.319,-.2946;.6496,2.553,1.3877;1.1325,3.5627,.5541;2.4845,-1.8212,-2.7189;2.5837,-.1287,-2.261;.6145,-.6084,-3.6868;-.004,-1.7741,-2.5217;-4.203,.713,-.137;-2.242,-2.3777,1.3285;1.1423,-1.6565,-.2844;-2.9572,2.2185,-1.661;-2.4066,3.1943,-.2802;-4.1254,3.1637,-.7291;-3.9795,.9232,2.3217;-3.0825,2.4464,2.1284;-4.7912,2.3539,1.6576;-1.2997,-.6904,2.9072;.2467,-1.5739,2.9285;-1.2152,-2.3222,3.5964;-.8251,-4.3474,1.9359;-.736,-3.9891,.2008;.599,-3.5189,1.2803;3.6516,1.8618,-.9747;.8601,.5006,2.0032;2.5913,4.1067,-.9355;-.1873,2.7438,2.0488;.6678,4.5422,.5679; 0.2615033 0.1763945 0.1492095 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= 682 RedAO= T EigKep= 1.04D-06 NBF= 682 NBsUse= 682 1.00D-06 EigRej= -1.00D+00 NBFU= 682 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= 693 693 693 693 693 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2439.99046774168 -2439.99046774163 0.000000000054 -2439.99046774 2 2.433917860450e+03 -1.181992898783e+04 3.915959718940e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323613232 LenY= 11323115502 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 4.6893 264.40 0.0082 0.000 105 106 0.69412 -2439.81813879 2 Singlet-A 4.7179 262.80 0.0227 0.000 105 107 0.53707 105 108 0.41092 3 Singlet-A 5.0741 244.35 0.0042 0.000 102 106 0.35243 103 106 0.21108 103 107 -0.18923 103 108 0.17867 105 107 -0.29226 105 108 0.38336 4 Singlet-A 5.1538 240.57 0.0314 0.000 104 107 0.55483 104 108 0.38992 104 110 0.10327 5 Singlet-A 5.1629 240.14 0.0004 0.000 104 106 0.70041 6 Singlet-A 5.2599 235.72 0.0084 0.000 102 106 -0.28732 102 108 0.10534 103 106 -0.27738 103 107 0.14689 103 108 -0.14312 105 107 -0.30833 105 108 0.38768 7 Singlet-A 5.4256 228.52 0.1213 0.000 100 106 -0.10027 102 106 -0.31022 103 106 0.57343 103 107 0.19021 8 Singlet-A 5.5077 225.11 0.0683 0.000 101 107 -0.24395 101 108 -0.14688 103 107 -0.28670 103 108 -0.26123 105 108 0.10159 105 109 0.41232 105 110 0.19741 9 Singlet-A 5.5649 222.80 0.0017 0.000 101 107 0.17852 101 108 0.15322 103 107 0.30728 103 108 0.27175 105 109 0.41944 105 110 0.22283 105 112 -0.13170 10 Singlet-A 5.6572 219.16 0.0098 0.000 104 107 -0.39958 104 108 0.57363 PT21806.600S 2023-05-24T15:41:00.000 -89.07550 -88.86177 -88.81333 -77.19616 -19.16278 -19.16127 -19.12906 -19.12901 -14.34602 -10.24077 -10.24068 -10.22103 -10.21667 -10.21628 -10.19487 -10.19259 -10.18812 -10.18695 -10.18608 -10.16141 -10.16093 -10.15942 -10.15876 -8.13686 -7.94866 -7.90117 -6.67792 -6.09968 -6.09942 -6.09778 -5.91230 -5.90890 -5.90243 -5.86555 -5.85794 -5.85765 -4.84029 -4.83938 -4.83814 -1.13150 -1.08209 -1.04154 -1.02151 -0.93646 -0.87821 -0.82174 -0.79982 -0.78790 -0.78014 -0.76510 -0.74415 -0.71363 -0.69639 -0.69474 -0.67298 -0.64356 -0.62429 -0.61649 -0.60776 -0.60069 -0.56313 -0.55639 -0.53467 -0.52626 -0.50171 -0.49877 -0.48959 -0.47695 -0.46804 -0.46349 -0.45736 -0.45596 -0.45190 -0.44330 -0.44250 -0.43932 -0.43766 -0.41647 -0.40535 -0.40201 -0.39281 -0.39185 -0.39004 -0.38972 -0.38630 -0.38140 -0.36973 -0.36795 -0.36309 -0.36165 -0.35855 -0.34040 -0.33912 -0.33764 -0.33150 -0.32752 -0.32302 -0.32204 -0.31025 -0.29510 -0.27916 -0.27149 -0.26415 -0.25343 -0.24038 -0.04624 -0.03017 -0.02674 -0.00316 0.00571 0.00805 0.01222 0.01603 0.02503 0.02791 0.02867 0.03089 0.03397 0.03748 0.04323 0.04714 0.04891 0.05109 0.05286 0.05507 0.05653 0.06360 0.06678 0.06953 0.07354 0.07431 0.07741 0.07934 0.08206 0.08577 0.08799 0.08889 0.09075 0.09405 0.09569 0.09861 0.10028 0.10645 0.10789 0.10848 0.11063 0.11680 0.11947 0.11989 0.12109 0.12379 0.12660 0.13150 0.13207 0.13597 0.13726 0.14313 0.14579 0.14605 0.14956 0.15239 0.15805 0.16114 0.16458 0.16832 0.17080 0.17233 0.17555 0.17760 0.18044 0.18260 0.18503 0.18638 0.18934 0.19274 0.19733 0.19913 0.20015 0.20346 0.20510 0.20714 0.20838 0.21226 0.21243 0.21467 0.21550 0.22031 0.22220 0.22406 0.22720 0.23206 0.23296 0.23622 0.23841 0.24133 0.24376 0.24487 0.24938 0.25387 0.25566 0.25789 0.25998 0.26102 0.26430 0.26703 0.26890 0.27058 0.27264 0.27551 0.27955 0.28294 0.28598 0.29081 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0.91548 0.92608 0.93698 0.94933 0.95201 0.95965 0.96649 0.96769 0.97748 0.98548 0.99252 0.99716 1.00406 1.00625 1.01914 1.02409 1.03635 1.03921 1.04635 1.05658 1.06147 1.06906 1.07474 1.08069 1.09945 1.10553 1.11045 1.12313 1.12687 1.14447 1.15233 1.15823 1.16377 1.18040 1.18229 1.19201 1.19667 1.20092 1.20689 1.22736 1.23263 1.23317 1.23885 1.25815 1.26420 1.27584 1.27980 1.29248 1.29996 1.31316 1.32689 1.34221 1.35900 1.38601 1.38716 1.41934 1.43740 1.44521 1.46270 1.46616 1.47197 1.48807 1.48953 1.49225 1.50285 1.51015 1.51890 1.52468 1.53207 1.53805 1.54192 1.54915 1.55716 1.56929 1.57359 1.57458 1.58029 1.58818 1.59049 1.59810 1.60071 1.60525 1.61022 1.61492 1.63258 1.63431 1.64297 1.64827 1.65550 1.65604 1.66297 1.66629 1.67380 1.67584 1.68137 1.68805 1.69472 1.70088 1.70614 1.71640 1.72116 1.72982 1.73933 1.73998 1.74649 1.75891 1.77168 1.77603 1.77728 1.79001 1.80081 1.80234 1.80397 1.81717 1.82421 1.83757 1.85293 1.85589 1.86798 1.88606 1.88807 1.89696 1.90830 1.90890 1.92288 1.93209 1.93518 1.94516 1.95012 1.95075 1.96317 1.96710 1.97022 1.98258 1.98304 1.99545 2.00339 2.00793 2.01259 2.03385 2.03940 2.04642 2.05867 2.06929 2.07662 2.08151 2.08402 2.10545 2.10666 2.11372 2.12479 2.13356 2.13803 2.15554 2.17336 2.18464 2.19519 2.21450 2.25700 2.26530 2.27753 2.29223 2.30726 2.31081 2.32232 2.33079 2.36551 2.36997 2.38538 2.39398 2.40126 2.41360 2.43358 2.45570 2.46926 2.48105 2.49204 2.49605 2.50418 2.50710 2.51673 2.51832 2.53056 2.53155 2.53866 2.54904 2.55057 2.55638 2.57806 2.59045 2.60204 2.60796 2.61629 2.62810 2.63155 2.64334 2.64746 2.65716 2.66205 2.66991 2.68689 2.69300 2.69802 2.71333 2.71968 2.73017 2.73470 2.73903 2.75516 2.75652 2.76332 2.77306 2.77970 2.79242 2.79726 2.81450 2.81647 2.82967 2.83999 2.84945 2.85509 2.86165 2.87326 2.87622 2.88447 2.89135 2.89630 2.90527 2.91555 2.92255 2.92462 2.93421 2.95469 2.95640 2.96534 2.96994 2.97827 2.98798 2.99871 3.00980 3.02412 3.04378 3.04772 3.07563 3.09543 3.09637 3.11771 3.13820 3.15456 3.19144 3.20288 3.20665 3.23314 3.27248 3.27873 3.30158 3.38329 3.40700 3.40993 3.44028 3.46155 3.50300 3.52815 3.54477 3.56469 3.60349 3.65238 3.75417 3.78839 3.79074 3.79567 3.79881 3.80849 3.81694 3.84352 3.85503 3.86382 3.86987 3.95175 3.96630 4.00353 4.03912 4.06070 4.12673 4.15131 4.16462 4.16941 4.18867 4.30216 4.31348 4.37498 4.81888 4.83681 5.07513 5.08467 5.09069 5.12404 5.14223 5.16664 5.17502 5.21249 5.27685 5.32594 5.50041 5.53890 7.18970 7.97286 8.04619 8.20263 13.99618 14.02701 14.05218 17.37287 17.39314 17.40277 17.42516 17.46435 17.52036 17.52944 17.53734 17.58806 23.61673 23.81478 23.82627 23.84969 23.89454 23.96541 23.98067 23.98435 23.98825 23.99063 24.00439 24.06942 24.09286 24.18932 35.54672 49.90197 49.92859 49.93752 49.95378 163.32797 189.17019 189.25389 189.31778 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 S S S P O O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.167328 0.849515 0.056865 -0.894166 0.119785 0.006273 -0.191990 -0.256914 -0.313457 -0.043855 -1.091302 0.181907 -0.059469 0.784940 -0.736472 -0.532431 -0.519395 -0.558636 -0.325822 -0.587555 -0.273067 -0.108742 -0.385980 0.195914 0.194123 0.244994 0.287770 0.192890 0.226285 0.422508 0.177016 0.177118 0.168329 0.166487 0.166202 0.168502 0.171816 0.173252 0.170069 0.169644 0.177839 0.172926 0.185209 0.200233 0.169232 0.166957 0.167324 -0.00000 -6.2906 4.8995 -1.0279 8.0395 -199.3865 -154.0675 -162.6675 0.9002 -25.8376 -1.0809 -27.3460 17.9730 9.3730 0.9002 -25.8376 -1.0809 -159.4967 34.3024 -17.3875 -8.6319 85.6641 -1.7090 10.4752 -13.5848 10.0728 15.4715 -6303.4386 -3313.8437 -2054.8601 -74.5359 -188.6653 -5.6451 -71.8809 -155.0593 -3.8817 -1530.9089 -1352.4568 -926.2241 -41.1276 -109.8055 -9.3648 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA APULGAR 2023-05-24T00:00:00.000 0 Electronic spectrum bensulide CONF301 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2439.9904677 RMSD=5.963e-10 PG=C01 [X(C14H24N1O4P1S3)] 0 -2.7430831314 -0.886250775 -0.8801634628 0 0.1757269042 -0.1748912286 1.9128419635 0 3.256764058 -1.5812642517 1.1336146456 0 1.7586678902 -0.4672151853 0.5379480521 0 2.1180665802 1.037632678 0.1033924633 0 0.9705359457 -1.0072266635 -0.7610162818 0 -4.1137699383 -1.214597587 -0.4644293669 0 -2.3565299383 -0.9799755 -2.2947622388 0 -1.7347936741 -1.9395030139 -0.0844216735 0 -1.8320504524 -2.090085607 1.3804509701 0 -0.4917425479 -1.8976232277 2.0815814693 0 3.2005033972 1.8717790096 0.6655837535 0 1.6762642958 -1.3938975736 -2.0147411496 0 -2.3876879399 0.778752297 -0.3136853169 0 2.7050301812 2.549608636 1.9297679924 0 3.5763652127 2.8357269356 -0.4419746887 0 1.3069742832 -0.3761973701 -3.075473491 0 1.2457737677 -2.8103732877 -2.3345039618 0 -3.1038810664 1.299970641 0.762369193 0 -1.3371735332 1.476563146 -0.906910945 0 -2.7457881604 2.5514927916 1.2598079961 0 -0.9914686273 2.7241447321 -0.3986744279 0 -1.6901966606 3.2585434063 0.6846694606 0 -2.1864708545 -3.1001728484 1.6047461413 0 -2.5722464581 -1.3964691862 1.7847334243 0 -0.6184706847 -2.0726237922 3.1506719129 0 0.2577323458 -2.6039316403 1.71931672 0 4.0382536684 1.2069674484 0.8890830843 0 2.7486037429 -1.3622923503 -1.8093338796 0 -0.7832393536 -1.8270981536 -0.4362204753 0 2.4668029495 1.8177559039 2.7052815979 0 1.8128852193 3.1461557374 1.7206071412 0 3.4849084371 3.2105905371 2.3179922411 0 3.8968664807 2.2924075513 -1.3338516825 0 2.7278548948 3.4743519408 -0.7027899676 0 4.4003122061 3.472411836 -0.1087800042 0 1.5890252515 0.6310934065 -2.7627025353 0 0.2334915359 -0.4033670171 -3.2772001129 0 1.8378078197 -0.6124379452 -4.0022983022 0 1.7470271006 -3.1482701525 -3.2457556417 0 1.5115610064 -3.4889723597 -1.5208833108 0 0.1657523036 -2.8555865394 -2.4987288107 0 -3.9246143814 0.7445606512 1.1977385625 0 -0.7929112747 1.0493370764 -1.7370124877 0 -3.2929647345 2.971562228 2.0959637369 0 -0.1732295896 3.2752222488 -0.8467780433 0 -1.4127337158 4.2293656662 1.0799525973 Gaussian 16 24-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C14H24NO4PS3)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 373.3228609999998 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;9;5;6;7;8;4;1;2;3;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nS0S0S0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.7431,-.8863,-.8802;.1757,-.1749,1.9128;3.2568,-1.5813,1.1336;1.7587,-.4672,.5379;2.1181,1.0376,.1034;.9705,-1.0072,-.761;-4.1138,-1.2146,-.4644;-2.3565,-.98,-2.2948;-1.7348,-1.9395,-.0844;-1.832,-2.0901,1.3805;-.4917,-1.8976,2.0816;3.2005,1.8718,.6656;1.6763,-1.3939,-2.0147;-2.3877,.7788,-.3137;2.705,2.5496,1.9298;3.5764,2.8357,-.442;1.307,-.3762,-3.0755;1.2458,-2.8104,-2.3345;-3.1039,1.3,.7624;-1.3372,1.4766,-.9069;-2.7458,2.5515,1.2598;-.9915,2.7241,-.3987;-1.6902,3.2585,.6847;-2.1865,-3.1002,1.6047;-2.5722,-1.3965,1.7847;-.6185,-2.0726,3.1507;.2577,-2.6039,1.7193;4.0383,1.207,.8891;2.7486,-1.3623,-1.8093;-.7832,-1.8271,-.4362;2.4668,1.8178,2.7053;1.8129,3.1462,1.7206;3.4849,3.2106,2.318;3.8969,2.2924,-1.3339;2.7279,3.4744,-.7028;4.4003,3.4724,-.1088;1.589,.6311,-2.7627;.2335,-.4034,-3.2772;1.8378,-.6124,-4.0023;1.747,-3.1483,-3.2458;1.5116,-3.489,-1.5209;.1658,-2.8556,-2.4987;-3.9246,.7446,1.1977;-.7929,1.0493,-1.737;-3.293,2.9716,2.096;-.1732,3.2752,-.8468;-1.4127,4.2294,1.08; oldchk=/home/apulgar/almacen/pesticidas/unknown_herbicides/bensulide/gaussian/o #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point bensulide CONF301 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 32 32 32 31 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 30.9737634 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 1 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 13.6000000 12.9400000 5.6000000 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 1283 A 1145 A 1145 1654 1283 105 105 3030.1347561264 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 -0.0713976997 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 4.101995 0.000000 6.366829 3.475323 0.000000 4.738396 2.116953 1.959647 0.000000 5.319726 2.918391 3.035887 1.607039 0.000000 3.717499 2.911017 3.024233 1.612474 2.499096 0.000000 1.469500 5.013202 7.550693 6.004071 6.650620 5.097169 0.000000 1.469455 4.976386 6.604876 5.022153 5.462957 3.663671 2.548148 0.000000 1.661082 3.279178 5.150495 3.841777 4.872694 2.940362 2.515834 2.488545 0.000000 2.718378 2.825346 5.120143 4.029489 5.197781 3.689574 3.062076 3.874870 1.475800 0.000000 3.855300 1.855207 3.879436 3.081107 4.397734 3.318347 4.479707 4.844780 2.497699 1.524812 0.000000 6.732183 3.859247 3.485072 2.750650 1.477677 3.911089 8.018806 6.912074 6.280568 6.444688 5.463161 0.000000 4.590817 4.377613 3.527780 2.716938 3.254845 1.489763 5.996675 4.063640 3.957162 4.931560 4.661958 4.491335 0.000000 1.794279 3.526749 6.286827 4.412480 4.532416 3.829816 2.641122 2.649294 2.804950 3.377730 4.061391 5.777678 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5.223615 5.528045 4.362087 5.025710 4.795634 4.732200 5.054767 6.014441 6.770770 2.397233 5.491837 6.553356 6.617471 7.589549 1.393551 2.798989 0.000000 4.041651 3.887141 6.239546 4.315703 3.572898 4.231298 5.026607 4.379389 4.732959 5.200834 5.268979 4.408152 5.165921 2.396081 4.372209 4.569402 4.696830 6.275634 2.799746 1.390783 2.420333 0.000000 4.553745 4.096163 6.935251 5.079121 4.446706 5.231281 5.215662 5.223606 5.254824 5.395560 5.474825 5.083545 6.345477 2.762711 4.622865 5.402293 6.027690 7.386953 2.416723 2.415203 1.394625 1.395506 0.000000 3.374321 3.772555 5.670790 4.861547 6.156666 4.465865 3.398730 4.441883 2.098679 1.093709 2.132042 7.390658 5.561725 4.332081 7.480137 8.522573 6.444273 5.232779 4.573019 5.289257 5.689740 6.274105 6.444075 0.000000 2.718673 3.009987 5.868174 4.601609 5.545340 4.379915 2.732783 4.106371 2.118951 1.091988 2.160502 6.727450 5.699637 3.028038 6.591071 7.789425 6.301660 5.791763 2.932346 4.126096 3.986486 4.923981 4.863877 1.756082 0.000000 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6.054695 6.354191 5.258789 5.426947 8.514634 7.628793 6.741174 6.676956 2.522395 6.203888 7.154095 1.768197 1.776706 0.000000 7.375543 5.520459 4.637182 3.961192 2.608498 4.447374 8.787791 7.122977 7.154421 7.706762 6.962861 2.158609 4.357009 6.544274 3.483940 1.092411 4.106366 5.836777 7.374926 5.314420 7.135759 4.995675 6.018565 8.644205 8.073587 7.717041 6.821970 2.477824 3.860236 6.299163 4.311029 3.794942 3.787972 0.000000 6.998391 5.164481 5.404755 4.244373 2.638062 4.814157 8.297644 6.944521 7.043255 7.489699 6.853951 2.159649 5.150428 5.795381 2.790346 1.093543 4.740808 6.660092 6.394042 4.534014 5.887633 3.806398 4.635817 8.526412 7.616019 7.537639 6.993829 3.064676 4.961653 6.364292 3.798343 2.611079 3.125352 1.778151 0.000000 8.403634 5.936067 5.328310 4.787192 3.343922 5.679431 9.725438 8.381956 8.181011 8.485372 7.587303 2.145042 5.893564 7.305801 2.807352 1.093286 5.760365 7.374168 7.860745 6.126922 7.334022 5.451169 6.145698 9.461541 8.712518 8.158408 7.577919 2.501810 5.384644 7.420325 3.794112 3.185574 2.606864 1.773885 1.774814 0.000000 4.961194 4.950529 4.780917 3.482722 2.942730 2.659581 6.419541 4.287414 4.982863 6.022815 5.847315 3.986140 2.160473 4.672658 5.190900 3.767719 1.091794 3.484949 5.907360 3.566710 6.217647 4.077799 5.435178 6.873960 6.488942 6.866667 5.685616 4.434624 2.495420 4.133142 5.663701 5.145456 6.005134 3.182406 3.691110 4.797888 0.000000 3.852137 5.195390 5.475665 4.109209 4.129953 2.690551 5.241036 2.829465 4.053109 5.367047 5.610286 5.433691 2.157903 4.129214 6.476194 5.450233 1.092610 2.776161 5.509767 3.408724 6.179947 4.423547 5.727702 6.079669 5.872103 6.695506 5.459693 5.867479 3.065935 3.336453 6.761002 6.330219 7.412056 4.946122 5.280733 6.513290 1.781092 0.000000 5.550429 6.159776 5.415687 4.543258 4.433731 3.378450 6.949848 4.543482 5.465742 6.680216 6.640188 5.460531 2.141765 5.778935 6.777907 5.252459 1.093891 2.821872 7.125984 4.901618 7.662217 5.667777 7.028441 7.336388 7.317993 7.702625 6.260956 5.663728 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2.151625 1.084311 7.388925 5.787159 6.680853 7.063512 6.235751 7.545286 6.275014 4.848542 3.462427 5.153401 6.145739 4.570852 5.981435 6.060043 6.569403 7.735526 9.117310 8.653819 8.092906 4.297358 4.293257 2.479842 2.481744 0.000000 C14H24NO4PS3 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 0 373.3228609999998 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;9;5;6;7;8;4;1;2;3;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nS0S0S0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.9734,-.5991,.3881;-.315,.5302,-1.7884;-3.0386,-1.6021,-1.452;-1.6702,-.5262,-.5519;-2.2034,.6249,.4347;-.6681,-1.3468,.4085;4.3226,-.4969,-.1853;2.7672,-1.2693,1.6795;2.0542,-1.457,-.6973;2.0079,-1.0448,-2.1136;.5837,-.86,-2.6259;-3.4565,1.3927,.2807;-1.1612,-2.2847,1.4557;2.3072,1.0625,.5091;-3.2153,2.5618,-.6564;-3.8478,1.8022,1.6865;-.8342,-1.6725,2.8031;-.4868,-3.6159,1.1967;2.8101,2.0607,-.3236;1.2362,1.2921,1.3708;2.212,3.319,-.2946;.6496,2.553,1.3877;1.1325,3.5627,.5541;2.4845,-1.8212,-2.7189;2.5837,-.1287,-2.261;.6145,-.6084,-3.6868;-.004,-1.7741,-2.5217;-4.203,.713,-.137;-2.242,-2.3777,1.3285;1.1423,-1.6565,-.2844;-2.9572,2.2185,-1.661;-2.4066,3.1943,-.2802;-4.1254,3.1637,-.7291;-3.9795,.9232,2.3217;-3.0825,2.4464,2.1284;-4.7912,2.3539,1.6576;-1.2997,-.6904,2.9072;.2467,-1.5739,2.9285;-1.2152,-2.3222,3.5964;-.8251,-4.3474,1.9359;-.736,-3.9891,.2008;.599,-3.5189,1.2803;3.6516,1.8618,-.9747;.8601,.5006,2.0032;2.5913,4.1067,-.9355;-.1873,2.7438,2.0488;.6678,4.5422,.5679; 0.2615033 0.1763945 0.1492095 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= 1145 RedAO= T EigKep= 1.19D-06 NBF= 1145 NBsUse= 1144 1.00D-06 EigRej= 6.13D-07 NBFU= 1144 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= 1259 1259 1259 1259 1259 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2439.99688776467 -2440.13461083057 -0.137723065894 -2440.12825436851 0.006356462057 -2440.13897736461 -0.010722996101 -2440.13919516884 -0.000217804226 -2440.13921846071 -0.000023291870 -2440.13922163221 -0.000003171497 -2440.13922178294 -0.000000150731 -2440.13922180723 -0.000000024295 -2440.13922180835 -0.000000001120 -2440.13922180884 -0.000000000492 -2440.13922180847 0.000000000378 -2440.13922180847 -0.000000000003 -2440.13922181 13 2.433423425214e+03 -1.182062458169e+04 3.917000993965e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11321306456 LenY= 11319659084 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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14.51552 14.52867 14.55038 14.58635 14.62638 14.67733 14.76510 14.78629 14.81163 14.89135 14.94463 17.51822 17.53570 17.62196 17.81818 17.86201 17.89123 17.96594 18.02062 18.28278 23.96357 24.21351 24.22946 24.24265 24.43126 24.44464 24.46737 24.55120 24.56480 24.95123 24.95888 25.37760 25.39724 25.80048 35.88056 50.10374 50.18728 50.20966 50.22382 164.17307 189.39332 189.50711 190.21501 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 S S S P O O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.472020 -0.278194 -0.658615 0.734217 -0.338800 -0.124761 -0.581944 -0.530060 -0.647366 0.428186 -0.541192 0.331472 0.314790 0.804762 -0.650695 -0.512265 -0.704086 -0.580404 -0.092739 -0.355860 -0.313981 -0.345398 -0.360645 0.156609 0.184078 0.176445 0.224274 0.177804 0.180847 0.411088 0.171136 0.206759 0.169422 0.156648 0.175913 0.165403 0.196783 0.202859 0.168345 0.166134 0.166497 0.194437 0.165465 0.233845 0.160269 0.163475 0.157023 -0.00000 -5.9364 4.7545 -0.8830 7.6567 -198.0100 -153.4469 -161.7833 0.4968 -25.6139 -1.1298 -26.9300 17.6332 9.2968 0.4968 -25.6139 -1.1298 -149.2371 30.8425 -16.4682 -7.0305 83.2064 -1.5560 11.4981 -14.0857 9.9530 15.4059 -6251.8078 -3315.9569 -2051.3193 -76.8429 -190.2766 -9.1957 -69.8495 -148.3300 -5.1609 -1526.7218 -1345.5371 -924.9603 -40.2318 -106.5137 -11.2681 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA APULGAR 2023-05-24T00:00:00.000 0 Single Point bensulide CONF301 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2440.1392218 RMSD=1.915e-09 Dipole=1.9340838,1.933388,1.2632653 Quadrupole=-16.9269345,12.9656858,3.9612487,1.8272184,-20.8609635,0.2573088 PG=C01 [X(C14H24N1O4P1S3)] 0 -2.7430831314 -0.886250775 -0.8801634628 0 0.1757269042 -0.1748912286 1.9128419635 0 3.256764058 -1.5812642517 1.1336146456 0 1.7586678902 -0.4672151853 0.5379480521 0 2.1180665802 1.037632678 0.1033924633 0 0.9705359457 -1.0072266635 -0.7610162818 0 -4.1137699383 -1.214597587 -0.4644293669 0 -2.3565299383 -0.9799755 -2.2947622388 0 -1.7347936741 -1.9395030139 -0.0844216735 0 -1.8320504524 -2.090085607 1.3804509701 0 -0.4917425479 -1.8976232277 2.0815814693 0 3.2005033972 1.8717790096 0.6655837535 0 1.6762642958 -1.3938975736 -2.0147411496 0 -2.3876879399 0.778752297 -0.3136853169 0 2.7050301812 2.549608636 1.9297679924 0 3.5763652127 2.8357269356 -0.4419746887 0 1.3069742832 -0.3761973701 -3.075473491 0 1.2457737677 -2.8103732877 -2.3345039618 0 -3.1038810664 1.299970641 0.762369193 0 -1.3371735332 1.476563146 -0.906910945 0 -2.7457881604 2.5514927916 1.2598079961 0 -0.9914686273 2.7241447321 -0.3986744279 0 -1.6901966606 3.2585434063 0.6846694606 0 -2.1864708545 -3.1001728484 1.6047461413 0 -2.5722464581 -1.3964691862 1.7847334243 0 -0.6184706847 -2.0726237922 3.1506719129 0 0.2577323458 -2.6039316403 1.71931672 0 4.0382536684 1.2069674484 0.8890830843 0 2.7486037429 -1.3622923503 -1.8093338796 0 -0.7832393536 -1.8270981536 -0.4362204753 0 2.4668029495 1.8177559039 2.7052815979 0 1.8128852193 3.1461557374 1.7206071412 0 3.4849084371 3.2105905371 2.3179922411 0 3.8968664807 2.2924075513 -1.3338516825 0 2.7278548948 3.4743519408 -0.7027899676 0 4.4003122061 3.472411836 -0.1087800042 0 1.5890252515 0.6310934065 -2.7627025353 0 0.2334915359 -0.4033670171 -3.2772001129 0 1.8378078197 -0.6124379452 -4.0022983022 0 1.7470271006 -3.1482701525 -3.2457556417 0 1.5115610064 -3.4889723597 -1.5208833108 0 0.1657523036 -2.8555865394 -2.4987288107 0 -3.9246143814 0.7445606512 1.1977385625 0 -0.7929112747 1.0493370764 -1.7370124877 0 -3.2929647345 2.971562228 2.0959637369 0 -0.1732295896 3.2752222488 -0.8467780433 0 -1.4127337158 4.2293656662 1.0799525973