Gaussian 16 GINC-CIBELES2-330 VALENTIN Optimization Deltamethrin-trans/ CONF5 octanol EM64L-G16RevC.01 10-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 47 47 126 126 782 (5D, 7F) 6-311+G(d,p) 135 135 C1[X(C22H19Br2NO3)] C1[X(C22H19Br2NO3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 486.0482999999997 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nBr0Br0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.3366,1.5307,-1.4161;-4.1843,.5173,1.4508;3.1339,1.3169,.7847;2.3041,1.055,-1.2727;2.0833,-3.5861,.6443;5.4705,2.0642,-1.5908;.0775,2.9963,-.1536;-.4173,1.5833,-.1446;.9131,1.9013,.4931;.4845,3.6087,-1.4693;-.5395,3.9847,.8053;-1.5344,1.1572,.7244;2.1427,1.3856,-.1274;-2.7965,1.0825,.3222;4.367,.7558,.389;4.3038,-.7365,.1157;4.9485,1.4857,-.747;3.2101,-1.4761,.5359;5.3735,-1.3702,-.5084;3.1614,-2.8378,.2661;5.33,-2.738,-.7257;4.2171,-3.4802,-.3584;.8211,-3.1422,.35;.5331,-2.4113,-.7978;-.1891,-3.499,1.2328;-.7806,-2.0438,-1.0533;-1.4981,-3.1286,.9594;-1.8006,-2.3976,-.1811;-.3533,1.0708,-1.1004;.9353,1.9283,1.5771;.8166,2.8758,-2.2011;1.2849,4.3383,-1.3318;-.3694,4.1339,-1.901;-1.4681,4.3852,.3942;.137,4.8243,.9735;-.7693,3.5458,1.7762;-1.3078,.8878,1.7506;5.0335,.9335,1.2381;2.3854,-1.0177,1.067;6.2423,-.8078,-.8279;6.1642,-3.2295,-1.2087;4.1687,-4.5438,-.5551;1.3124,-2.1354,-1.4969;.049,-4.0666,2.124;-1.0037,-1.4822,-1.9514;-2.2836,-3.4104,1.6487;-2.8224,-2.1125,-.3923; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/valentin/opt-b3lyp-pople.com-5086260/Gau-27952.inp" -scrdir="/temporal/valentin/opt-b3lyp-pople.com-5086260/" chk=/home/valentin/Almacen/Insecticides/G3/Deltamethrin-trans/gaussian/octanol/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization Deltamethrin-trans/ CONF5 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 79 79 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 3 3 4 5 5 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 15 15 15 16 16 18 18 19 19 20 21 21 22 23 23 24 24 25 25 26 26 27 27 28 14 14 13 15 13 20 23 17 8 9 10 11 9 12 29 13 30 31 32 33 34 35 36 14 37 16 17 38 18 19 20 39 21 40 22 22 41 42 24 25 26 43 27 44 28 45 28 46 47 1.8747 1.8759 1.3487 1.4114 1.2029 1.3659 1.37 1.1485 1.4972 1.5217 1.5073 1.509 1.5093 1.478 1.0864 1.4707 1.0846 1.0876 1.0917 1.0915 1.0917 1.0913 1.0899 1.3268 1.0849 1.5184 1.4702 1.094 1.3856 1.3911 1.389 1.0828 1.3856 1.0832 1.3846 1.3873 1.082 1.0826 1.3909 1.3882 1.3879 1.0827 1.3876 1.0831 1.3879 1.0825 1.388 1.0824 1.0817 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 13 20 8 8 9 9 10 7 7 9 9 12 7 7 8 8 13 7 7 7 31 31 32 7 7 7 34 34 35 8 8 14 3 3 4 1 1 2 3 3 3 16 16 17 15 15 18 16 16 20 16 16 21 5 5 18 19 19 22 20 20 21 5 5 24 23 23 26 23 23 27 24 24 28 25 25 28 26 26 27 3 5 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 15 23 10 11 10 11 11 12 29 12 29 29 13 30 13 30 30 31 32 33 32 33 33 34 35 36 35 36 36 14 37 37 4 9 9 2 12 12 16 17 38 17 38 38 18 19 19 20 39 39 21 40 40 18 22 22 22 41 41 21 42 42 24 25 25 26 43 43 27 44 44 28 45 45 28 46 46 27 47 47 118.21 119.3558 118.5515 118.6338 121.0022 115.1986 113.5177 121.6933 114.8638 118.5868 114.7851 115.2035 122.1479 114.7153 119.0013 116.4612 114.4158 113.3257 111.0705 109.2333 108.1413 107.2803 107.5657 110.4144 110.3882 112.8636 107.6395 107.6926 107.6481 123.8453 118.0325 118.1221 122.0968 110.2988 127.6044 114.6318 122.7974 122.5708 113.8831 111.3954 104.4844 111.4235 108.948 106.1491 120.1879 119.7677 119.9889 119.4735 121.5998 118.9259 119.7328 120.8345 119.4327 120.7299 118.1935 121.0525 120.7817 119.6209 119.5816 118.8667 120.2452 120.8881 122.5685 116.7785 120.6096 119.1489 121.1813 119.6665 119.5073 119.8654 120.6266 120.8233 119.0257 120.1486 120.5365 119.3143 120.1483 119.3728 120.2855 120.34 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A81 A82 6 6 17 17 15 15 4 4 -1 -2 184.0008 estimate D2E/DX2|estimate D2E/DX2 180.5891 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 15 15 13 13 13 23 23 20 20 10 10 11 11 10 10 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 12 12 29 29 7 7 9 9 29 29 7 7 8 8 30 30 8 8 37 37 3 3 17 17 38 38 15 15 19 19 15 15 18 18 16 16 39 39 16 16 40 40 5 5 18 18 19 19 41 41 5 5 25 25 5 5 24 24 23 23 43 43 23 23 44 44 24 24 45 45 25 25 46 46 3 3 3 3 3 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 13 13 15 15 15 20 20 23 23 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 4 9 16 17 38 18 22 24 25 12 29 12 29 13 30 13 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 13 30 13 30 14 37 14 37 14 37 3 4 3 4 3 4 1 2 1 2 18 19 18 19 18 19 20 39 20 39 21 40 21 40 5 22 5 22 22 41 22 41 21 42 21 42 20 42 20 42 26 43 26 43 27 44 27 44 28 45 28 45 28 46 28 46 27 47 27 47 26 47 26 47 -4.2128 175.7086 -68.6242 58.4261 172.6148 48.727 -133.0399 32.8776 -149.5071 -141.3121 5.5893 3.2415 150.1429 -0.2881 145.4736 -143.1559 2.6058 -26.7432 -148.715 92.7979 43.538 -78.4338 163.0792 -173.0239 65.0044 -53.4827 -83.0384 158.0625 37.5498 -151.141 89.9599 -30.5528 63.2123 -55.6868 -176.1995 135.4076 -8.0906 -6.3844 -149.8827 95.9391 -84.2029 167.5032 -12.6388 -50.8587 128.9993 133.1408 -46.9432 -156.923 22.993 -12.714 167.202 -0.6887 179.2611 179.4534 -0.5968 -14.2536 168.4554 -141.2892 41.4198 101.9283 -75.3626 179.3534 -0.3105 -3.3617 176.9744 178.3032 -1.7052 1.0067 -179.0016 -178.6548 3.1631 1.0182 -177.1639 1.6275 -179.824 -178.3643 0.1842 -178.7929 1.2647 -0.5658 179.4917 -1.8423 178.0998 179.6087 -0.4493 177.3883 -1.9377 -0.138 -179.4641 -177.2485 2.4587 0.4165 -179.8763 -0.0569 -179.4864 179.2796 -0.15 -0.5043 179.8628 179.7908 0.1579 -0.0295 -179.57 179.3937 -0.1469 0.3124 179.8526 179.9422 -0.5175 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 814 A 782 A 1276 814 3684.0990669604 47 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 782 RedAO= T EigKep= 1.15D-06 NBF= 782 NBsUse= 780 1.00D-06 EigRej= 9.06D-07 NBFU= 780 Berny optimization. local minimum Step number 47 out of a maximum of 250 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00058 0.00135 0.00204 0.00381 0.00462 0.00737 0.01619 0.01726 0.01898 0.01944 0.02056 0.02119 0.02171 0.02231 0.02235 0.02238 0.02245 0.02248 0.02262 0.02264 0.02272 0.02275 0.02276 0.02284 0.02311 0.02422 0.02493 0.02686 0.02800 0.03073 0.03168 0.03903 0.03981 0.04469 0.04788 0.05557 0.05589 0.05903 0.05926 0.06176 0.07447 0.07532 0.08137 0.08880 0.09771 0.10373 0.10906 0.12493 0.13522 0.15217 0.15469 0.15712 0.15931 0.15958 0.15994 0.15999 0.16004 0.16013 0.16027 0.16057 0.16066 0.16116 0.16186 0.16233 0.16379 0.16772 0.18329 0.18653 0.19954 0.20663 0.21006 0.21750 0.21933 0.22186 0.22457 0.23135 0.23310 0.23571 0.23858 0.24520 0.24811 0.25209 0.25512 0.26185 0.26813 0.27978 0.28815 0.30841 0.31015 0.31622 0.31987 0.34310 0.34491 0.34617 0.34632 0.34643 0.34670 0.34822 0.35167 0.35245 0.35368 0.35398 0.35480 0.35618 0.35637 0.35663 0.35685 0.35732 0.35740 0.35757 0.35892 0.36229 0.36260 0.37459 0.41796 0.42585 0.43141 0.43559 0.43933 0.45353 0.46710 0.47583 0.47708 0.47846 0.48041 0.48072 0.48718 0.49927 0.50815 0.54109 0.64648 0.69112 1.03834 1.35815 2.67935 -7.01929733e-10 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 3.61356 3.61906 2.58962 2.71977 2.28462 2.61894 2.62627 2.17639 2.86278 2.90021 2.86301 2.86543 2.88227 2.78844 2.04813 2.78318 2.04609 2.05976 2.06884 2.06810 2.06877 2.06760 2.06253 2.51615 2.05074 2.88570 2.78328 2.06662 2.62915 2.63953 2.63083 2.04459 2.63311 2.04847 2.62612 2.63407 2.04840 2.04726 2.63683 2.63210 2.63339 2.04628 2.63454 2.04827 2.63474 2.04791 2.63596 2.04942 2.04665 2.06382 2.07244 2.05305 2.08645 2.09546 2.02179 1.98448 2.12716 1.99322 2.07013 1.99341 2.02246 2.11391 2.01052 2.07700 2.04665 1.99368 1.96604 1.92626 1.90767 1.89045 1.88756 1.88371 1.91839 1.91927 1.96797 1.88423 1.88623 1.88548 2.19675 2.04793 2.03847 2.13630 1.91910 2.22775 2.00110 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0.00187 -0.00035 -0.00046 -0.00016 -0.00028 0.00034 0.00040 0.00012 0.00018 0.00018 0.00009 0.00029 0.00020 -0.00000 -0.00001 -0.00006 -0.00007 -0.00007 -0.00007 0.00003 0.00003 -0.00007 -0.00007 -0.00006 -0.00006 0.00023 0.00027 0.00014 0.00017 -0.00026 -0.00016 -0.00017 -0.00007 -0.00002 0.00014 -0.00005 0.00011 0.00008 -0.00006 -0.00002 -0.00016 -0.00006 -0.00011 -0.00022 -0.00027 0.00003 0.00008 0.00017 0.00022 0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00001 0.00002 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00004 -0.00001 -0.00000 -0.00002 -0.00000 0.00000 -0.00001 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0.00004 0.00006 0.00014 0.00017 0.00013 0.00016 0.00013 0.00016 0.00003 0.00004 0.00000 0.00001 -0.00003 -0.00004 0.00000 -0.00001 -0.00001 -0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 -0.00002 0.00001 -0.00000 -0.00002 0.00001 -0.00001 0.00000 -0.00000 -0.00002 -0.00003 0.00000 0.00001 0.00002 0.00003 3.61357 3.61906 2.58962 2.71976 2.28462 2.61894 2.62626 2.17639 2.86277 2.90021 2.86301 2.86542 2.88227 2.78844 2.04814 2.78318 2.04609 2.05975 2.06884 2.06810 2.06877 2.06760 2.06254 2.51615 2.05074 2.88570 2.78328 2.06662 2.62914 2.63954 2.63083 2.04459 2.63310 2.04847 2.62613 2.63407 2.04840 2.04726 2.63682 2.63211 2.63339 2.04628 2.63454 2.04827 2.63474 2.04791 2.63596 2.04942 2.04665 2.06384 2.07246 2.05304 2.08644 2.09547 2.02178 1.98448 2.12717 1.99320 2.07015 1.99339 2.02247 2.11395 2.01051 2.07700 2.04663 1.99368 1.96604 1.92626 1.90768 1.89045 1.88756 1.88371 1.91838 1.91928 1.96796 1.88423 1.88622 1.88549 2.19673 2.04794 2.03848 2.13631 1.91910 2.22775 2.00111 2.15943 2.12262 1.98092 1.93686 1.79911 1.97557 1.90384 1.85422 2.08127 2.10482 2.09597 2.08322 2.11946 2.08019 2.08913 2.10472 2.08932 2.10127 2.06400 2.11730 2.10658 2.08831 2.08805 2.07320 2.08725 2.12265 2.13425 2.03596 2.11181 2.07712 2.10316 2.10291 2.08231 2.08150 2.11937 2.10674 2.07886 2.09758 2.10175 2.08469 2.09672 2.08664 2.09904 2.09750 3.20107 3.15850 -0.07031 3.07941 -1.17018 1.07775 3.05630 0.90780 -2.27118 0.57297 -2.62010 -2.48154 0.09217 0.04760 2.62131 0.01663 2.53807 -2.47541 0.04604 -0.53764 -2.65303 1.56107 0.67684 -1.43855 2.77555 -3.10141 1.06639 -1.00270 -1.45373 2.75739 0.65199 -2.65215 1.55897 -0.54644 1.09802 -0.97405 -3.07945 2.38164 -0.13943 -0.10066 -2.62172 2.09408 -1.03740 -2.94247 0.20924 -0.47082 2.68089 2.21466 -0.91827 -2.85127 0.29899 -0.31229 2.83797 -0.01370 3.13655 3.11782 -0.01511 -0.32609 2.86638 -2.55408 0.63838 1.66887 -1.42185 -3.13031 0.03876 -0.03933 3.12974 3.09591 -0.05157 0.00562 3.14132 -3.13474 0.04539 -0.02000 -3.12305 0.02326 3.14126 -3.11250 0.00550 -3.12076 0.03473 -0.01692 3.13858 -0.01766 3.10973 -3.13566 -0.00827 3.08892 -0.05479 0.00099 3.14046 -3.08796 0.05140 0.00287 -3.14096 -0.00316 3.14155 3.14055 0.00207 -0.00462 -3.13930 3.13926 0.00458 0.00144 3.14022 3.13988 -0.00453 0.00250 -3.13628 3.13713 -0.00165 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.000833 0.000197 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.403195e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 3 3 4 5 5 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 15 15 15 16 16 18 18 19 19 20 21 21 22 23 23 24 24 25 25 26 26 27 27 28 14 14 13 15 13 20 23 17 8 9 10 11 9 12 29 13 30 31 32 33 34 35 36 14 37 16 17 38 18 19 20 39 21 40 22 22 41 42 24 25 26 43 27 44 28 45 28 46 47 1.9122 1.9151 1.3704 1.4392 1.209 1.3859 1.3898 1.1517 1.5149 1.5347 1.515 1.5163 1.5252 1.4756 1.0838 1.4728 1.0827 1.09 1.0948 1.0944 1.0947 1.0941 1.0914 1.3315 1.0852 1.527 1.4728 1.0936 1.3913 1.3968 1.3922 1.082 1.3934 1.084 1.3897 1.3939 1.084 1.0834 1.3953 1.3928 1.3935 1.0828 1.3941 1.0839 1.3942 1.0837 1.3949 1.0845 1.083 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 13 20 8 8 9 9 10 7 7 9 9 12 7 7 8 8 13 7 7 7 31 31 32 7 7 7 34 34 35 8 8 14 3 3 4 1 1 2 3 3 3 16 16 17 15 15 18 16 16 20 16 16 21 5 5 18 19 19 22 20 20 21 5 5 24 23 23 26 23 23 27 24 24 28 25 25 28 26 26 27 3 5 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 15 23 10 11 10 11 11 12 29 12 29 29 13 30 13 30 30 31 32 33 32 33 33 34 35 36 35 36 36 14 37 37 4 9 9 2 12 12 16 17 38 17 38 38 18 19 19 20 39 39 21 40 40 18 22 22 22 41 41 21 42 42 24 25 25 26 43 43 27 44 44 28 45 45 28 46 46 27 47 47 118.2484 118.7419 117.6309 119.5446 120.0612 115.8399 113.7023 121.877 114.2028 118.6096 114.2142 115.8786 121.1179 115.1945 119.0035 117.2647 114.2297 112.6458 110.3668 109.3016 108.3147 108.1491 107.9284 109.9154 109.9659 112.7564 107.9584 108.0728 108.0302 125.8643 117.3376 116.7957 122.4012 109.9564 127.6405 114.6549 123.7262 121.6173 113.497 110.9739 103.0817 113.1925 109.0835 106.2386 119.2475 120.5983 120.0899 119.3599 121.4369 119.1848 119.6984 120.5919 119.7089 120.3927 118.2593 121.3124 120.6984 119.6515 119.6364 118.785 119.5909 121.6192 122.2841 116.6512 120.9978 119.0098 120.5023 120.4878 119.3072 119.2619 121.4309 120.7072 119.1102 120.1823 120.4217 119.4443 120.1328 119.5558 120.2664 120.1777 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A81 6 17 15 4 -1 183.4074 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 15 15 13 13 13 23 23 20 20 10 10 11 11 10 10 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 12 12 29 29 7 7 9 9 29 29 7 7 8 8 30 30 8 8 37 37 3 3 17 17 38 38 15 15 19 19 15 15 18 18 16 16 39 39 16 16 40 40 5 5 18 18 19 19 41 41 5 5 25 25 5 5 24 24 23 23 43 43 23 23 44 44 24 24 45 45 25 25 46 3 3 3 3 3 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 13 13 15 15 15 20 20 23 23 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 4 9 16 17 38 18 22 24 25 12 29 12 29 13 30 13 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 13 30 13 30 14 37 14 37 14 37 3 4 3 4 3 4 1 2 1 2 18 19 18 19 18 19 20 39 20 39 21 40 21 40 5 22 5 22 22 41 22 41 21 42 21 42 20 42 20 42 26 43 26 43 27 44 27 44 28 45 28 45 28 46 28 46 27 47 27 47 26 47 26 -4.0264 176.4391 -67.0431 61.7535 175.1154 52.02 -130.1216 32.8232 -150.1249 -142.1837 5.2789 2.7263 150.1889 0.9536 145.419 -141.8288 2.6366 -30.801 -152.0039 89.4459 38.7832 -82.4198 159.03 -177.6952 61.1018 -57.4483 -83.2901 157.9899 37.3593 -151.9546 89.3253 -31.3052 62.9151 -55.8049 -176.4355 136.4607 -7.9885 -5.7642 -150.2134 119.9936 -59.428 -168.58 11.9984 -26.9646 153.6138 126.8812 -52.6225 -163.3753 17.1211 -17.8995 162.5969 -0.7888 179.7067 178.6356 -0.869 -18.6914 164.2216 -146.3451 36.5679 95.6116 -81.4754 -179.3556 2.2182 -2.2535 179.3202 177.3842 -2.9523 0.3218 179.9852 -179.6068 2.6012 -1.1448 -178.9368 1.3331 179.9806 -178.3334 0.3141 -178.8068 1.99 -0.9691 179.8278 -1.0124 178.1738 -179.6601 -0.4739 176.9817 -3.1398 0.0557 179.9342 -176.9273 2.9452 0.1652 -179.9623 -0.1805 179.9968 179.941 0.1182 -0.2647 -179.8679 179.8657 0.2625 0.0825 179.9216 179.9034 -0.2575 0.1428 -179.6964 179.7432 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0615563553 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 486.0482999999997 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4.563297 5.807271 6.313070 3.738257 4.600421 3.966042 6.034568 5.378410 6.736039 4.332837 6.214763 4.232152 6.158679 5.246246 2.396091 1.387891 2.773791 0.000000 5.543662 4.555174 6.422484 6.077911 3.624192 9.056969 6.421486 4.958659 5.597384 7.431059 7.179201 4.292367 5.900371 4.452534 7.057821 6.332155 8.109387 5.007686 7.243211 4.719803 7.043800 5.875641 2.397922 2.779885 1.387597 2.396343 0.000000 4.395018 4.103845 6.251325 5.473567 4.144643 8.646516 5.711549 4.214456 5.128221 6.554147 6.579987 3.677920 5.464866 3.654592 6.950364 6.333320 7.807069 5.144869 7.254587 5.001526 7.159455 6.116811 2.776596 2.413810 2.410189 1.387894 1.387978 0.000000 3.035006 4.635833 3.971750 2.663019 5.537852 5.928232 2.188510 1.086351 2.198377 2.697998 3.486696 2.175333 2.697429 2.827224 4.959764 5.141443 5.329807 4.675678 6.253405 5.431168 6.851860 6.492377 4.607810 3.605864 5.133619 3.144102 4.815377 3.869005 0.000000 5.231325 5.311919 2.415682 3.279904 5.709325 5.533751 2.207256 2.216535 1.084552 3.508278 2.645649 2.724095 2.158214 4.026984 3.816167 4.536966 4.658740 4.224775 5.909879 5.421206 6.811092 6.615777 5.218031 4.963206 5.553220 5.063644 5.645739 5.411907 3.092693 0.000000 4.435634 6.626284 4.088365 2.527749 7.173328 4.763349 2.180158 2.724391 2.866687 1.087645 3.479577 4.127846 2.877405 4.757937 4.879398 5.529625 4.595594 5.670844 6.454335 6.650516 7.352698 7.440249 6.536334 5.477469 7.310350 5.298161 7.169288 6.224008 2.416256 3.897040 0.000000 5.408150 7.228708 4.126375 3.438367 8.206031 4.770560 2.155634 3.449220 3.067182 1.091675 2.832055 4.721788 3.302276 5.476679 5.029453 6.079734 4.679955 6.403283 7.069788 7.587523 8.173441 8.406851 7.681212 6.812306 8.376971 6.713789 8.291485 7.497746 3.662504 3.793708 1.764686 0.000000 3.976973 6.234389 5.236537 4.125749 8.490767 6.203567 2.132417 3.097251 3.515875 1.091520 2.715768 4.136503 4.124291 4.488311 6.252178 7.044662 6.051886 7.086848 8.075600 8.109698 9.004904 9.021679 7.708804 6.698612 8.253191 6.249133 7.886673 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0.1876108 0.0851003 0.0672317 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= 783 780 780 780 783 MxSgAt= 47 MxSgA2= 47. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 782 RedAO= T EigKep= 1.22D-06 NBF= 782 NBsUse= 780 1.00D-06 EigRej= 9.22D-07 NBFU= 780 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 787 784 784 784 787 MxSgAt= 47 MxSgA2= 47. 1 -3.87773052e-01 4.26104230e-01 -1.77753266e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 35 35 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003498380 0.003632997 -0.015031843 -0.010167948 -0.005106782 0.010579049 -0.000529316 0.004707381 0.015397368 -0.000703995 -0.003426184 -0.013274966 0.001495809 -0.010956743 0.006284639 0.003660853 0.004078630 -0.005690490 -0.001300728 0.006968941 -0.002305335 -0.004542976 -0.006405857 -0.002829343 0.006107084 -0.003275646 0.005798213 0.000871299 0.001053933 -0.004136989 -0.001295432 0.002889964 0.003143036 0.003379536 -0.001492109 0.002470978 -0.010954644 0.004204545 0.001876375 0.007123869 0.000321928 0.002790530 0.011808384 -0.002805185 -0.002540362 0.000339131 -0.001185822 0.001443505 -0.000469493 -0.000167161 0.003679977 -0.003169412 0.002421793 0.003601584 0.004449103 0.002129027 -0.001544646 0.006257132 0.003766981 -0.002845547 0.003765516 -0.002354381 -0.002371448 0.001251166 -0.005024236 -0.000673804 -0.007024716 0.003027077 -0.000531381 0.002556500 0.001126346 -0.004765371 -0.000313004 -0.002766111 0.004247958 -0.001063168 0.002422156 -0.004035764 -0.003648739 -0.001142998 0.003170223 -0.004765096 0.001248051 -0.001355989 0.000301509 0.000421019 0.000373686 0.001282437 -0.000599893 -0.000974262 0.001343910 -0.002226162 0.000170617 0.001594433 0.001211694 0.000890838 -0.001869038 0.001103704 -0.000313965 -0.001734231 0.000376169 -0.001241775 0.001626607 0.001489531 -0.000106686 -0.000435982 -0.001077636 0.000919661 -0.000713672 -0.000026925 0.000325294 -0.000674822 0.000595862 0.000501179 -0.000177063 0.000527847 -0.001453411 0.000183647 0.000893779 -0.000298766 0.001086536 -0.000679636 -0.000732826 -0.001459035 -0.000619028 0.000292136 0.001089932 -0.000252118 0.000976508 0.001582411 -0.000326556 0.000167993 -0.000261338 0.000915708 -0.001041394 -0.001187916 -0.000312431 0.000990622 -0.001196657 0.000694537 0.000004396 0.015397368 0.003961578 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -6278.81211417763 -6278.81213962227 -0.000025444639 -6278.81213940484 0.000000217426 -6278.81213994939 -0.000000544554 -6278.81213995559 -0.000000006194 -6278.81213996090 -0.000000005317 -6278.81213996153 -0.000000000624 -6278.81213996124 0.000000000286 -6278.81213996160 -0.000000000355 -6278.81213996110 0.000000000495 -6278.81213996185 -0.000000000751 -6278.81213996 11 6.267804989999e+03 -2.226597701812e+04 6.054419828724e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245379432 LenY= 4244716022 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT843312.600S 2023-05-11T07:56:00.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 Br Br O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.003339 0.029036 0.154697 -0.208546 -0.003554 -0.384429 0.662469 0.443298 -0.689919 -0.567875 -0.531251 -0.185432 -0.622833 -0.408394 0.512546 0.755783 -0.044735 0.845682 -0.765917 -0.885978 -0.356324 -0.195752 -0.773713 0.156175 -0.137561 0.137488 -0.280882 0.016449 0.200815 0.205882 0.164828 0.163830 0.164978 0.167181 0.167426 0.156028 0.184850 0.260143 0.184076 0.166589 0.166886 0.161963 0.183839 0.157227 0.160880 0.161906 0.153486 -0.00000 -482.84765 -482.84591 -62.50036 -62.49861 -56.32084 -56.31913 -56.31681 -56.31666 -56.31500 -56.31492 -19.19467 -19.17116 -19.13393 -14.33415 -10.32508 -10.29511 -10.27781 -10.24682 -10.24266 -10.23415 -10.21195 -10.21053 -10.20507 -10.20307 -10.20176 -10.18733 -10.18705 -10.18470 -10.18280 -10.17952 -10.17901 -10.17754 -10.17692 -10.17270 -10.16374 -10.16001 -8.71004 -8.70823 -6.54177 -6.54012 -6.52837 -6.52802 -6.52639 -6.52625 -2.65263 -2.65093 -2.64882 -2.64858 -2.64700 -2.64690 -2.63793 -2.63792 -2.63601 -2.63600 -1.13344 -1.08838 -1.04859 -0.93478 -0.90275 -0.88104 -0.86671 -0.86066 -0.81624 -0.78999 -0.77194 -0.76522 -0.75848 -0.75478 -0.74032 -0.72895 -0.69557 -0.67693 -0.64579 -0.62679 -0.61596 -0.60966 -0.59547 -0.57928 -0.56083 -0.55983 -0.52411 -0.51832 -0.51419 -0.49905 -0.49447 -0.48931 -0.48282 -0.48187 -0.47786 -0.46642 -0.45361 -0.44700 -0.44135 -0.43864 -0.43023 -0.42955 -0.41788 -0.41242 -0.40689 -0.40425 -0.39846 -0.39339 -0.38629 -0.38495 -0.38302 -0.37848 -0.37500 -0.37122 -0.36657 -0.36189 -0.35685 -0.35309 -0.34827 -0.34005 -0.33576 -0.32255 -0.31900 -0.30822 -0.30756 -0.29668 -0.29045 -0.27158 -0.26320 -0.26192 -0.24739 -0.23341 -0.05207 -0.03720 -0.03251 -0.02739 -0.01982 -0.01656 -0.01237 -0.00871 -0.00704 0.00154 0.00678 0.01314 0.01481 0.01673 0.02514 0.02578 0.03290 0.03599 0.03819 0.04226 0.04334 0.04728 0.05199 0.05236 0.05591 0.06155 0.06445 0.06519 0.06850 0.06968 0.07226 0.07701 0.08016 0.08277 0.08672 0.08973 0.09230 0.09439 0.09670 0.09876 0.10298 0.10578 0.10732 0.10896 0.10940 0.11144 0.12000 0.12214 0.12534 0.12695 0.12858 0.13022 0.13253 0.13725 0.13893 0.13983 0.14196 0.14479 0.14587 0.15200 0.15309 0.15612 0.15824 0.15940 0.16225 0.16499 0.16900 0.17099 0.17205 0.17632 0.17746 0.18280 0.18414 0.18735 0.18912 0.19047 0.19285 0.19405 0.19852 0.20229 0.20254 0.20700 0.20778 0.21058 0.21212 0.21427 0.21595 0.21824 0.22235 0.22410 0.22721 0.23043 0.23127 0.23195 0.23446 0.23626 0.23843 0.24287 0.24500 0.24614 0.24650 0.24856 0.25129 0.25332 0.25661 0.25842 0.26126 0.26267 0.26454 0.26764 0.27007 0.27117 0.27245 0.27462 0.27721 0.27806 0.28042 0.28440 0.28689 0.28997 0.29131 0.29179 0.29529 0.29668 0.30376 0.30642 0.30742 0.31274 0.31544 0.31857 0.32043 0.32330 0.32656 0.32957 0.33459 0.33743 0.33947 0.34576 0.34934 0.35420 0.35601 0.35822 0.35983 0.36282 0.36503 0.37054 0.37366 0.37891 0.38301 0.38666 0.39469 0.39788 0.40472 0.40718 0.41200 0.41707 0.41772 0.42150 0.42552 0.43613 0.43857 0.44136 0.45101 0.46303 0.46607 0.47006 0.47575 0.47749 0.48196 0.48793 0.49010 0.50013 0.51020 0.51878 0.52267 0.52425 0.53721 0.54043 0.54381 0.54836 0.55654 0.56159 0.56446 0.57026 0.57317 0.57408 0.57757 0.58364 0.58740 0.58936 0.59088 0.59123 0.59654 0.60300 0.60876 0.61119 0.61413 0.61730 0.62148 0.62720 0.63027 0.63611 0.64441 0.64939 0.65177 0.65406 0.66257 0.66535 0.66707 0.67288 0.67526 0.67852 0.68392 0.68772 0.69160 0.69549 0.69699 0.69929 0.70371 0.70687 0.71009 0.71252 0.71472 0.72061 0.72472 0.73200 0.73785 0.73984 0.74297 0.74316 0.74625 0.75288 0.76082 0.76299 0.76748 0.76948 0.77387 0.77549 0.77819 0.78268 0.79299 0.79552 0.79887 0.80029 0.80348 0.80736 0.81167 0.81517 0.82368 0.82665 0.82996 0.84161 0.84419 0.84707 0.85420 0.85757 0.86094 0.86526 0.87511 0.88191 0.88646 0.89704 0.90156 0.91518 0.92189 0.92519 0.93019 0.93427 0.93696 0.94043 0.94850 0.95243 0.95784 0.96201 0.96797 0.97227 0.97521 0.98079 0.98827 0.99367 1.00869 1.02110 1.02307 1.02996 1.03680 1.04617 1.05179 1.05603 1.06184 1.06640 1.07487 1.08083 1.08844 1.09594 1.10127 1.10155 1.11193 1.11784 1.12326 1.13423 1.13979 1.15026 1.16052 1.16883 1.17519 1.19152 1.19559 1.20407 1.20986 1.21579 1.23725 1.26463 1.28198 1.29309 1.29631 1.31068 1.31459 1.32579 1.32978 1.33916 1.34610 1.35803 1.36767 1.38191 1.39059 1.40252 1.41526 1.42373 1.43764 1.44102 1.45945 1.46095 1.46830 1.47396 1.47505 1.49100 1.50194 1.50996 1.51573 1.52373 1.52531 1.53100 1.53721 1.54612 1.55383 1.55788 1.56650 1.56937 1.57996 1.58276 1.58860 1.59107 1.59825 1.59922 1.60885 1.61408 1.62663 1.63808 1.65099 1.65896 1.66401 1.66698 1.67147 1.67758 1.68060 1.68667 1.69119 1.69948 1.70919 1.71656 1.71948 1.72432 1.73520 1.74004 1.74515 1.75652 1.76415 1.76664 1.76992 1.78656 1.78909 1.80051 1.80422 1.81373 1.82258 1.82982 1.84153 1.84949 1.85498 1.86740 1.87675 1.88173 1.89636 1.90326 1.90675 1.91428 1.91517 1.93244 1.93459 1.94023 1.94488 1.95502 1.95800 1.96157 1.96552 1.98432 1.98766 1.99215 2.00194 2.00530 2.00898 2.01481 2.02005 2.03081 2.03487 2.03829 2.04386 2.05118 2.06021 2.07011 2.07914 2.08069 2.08453 2.08867 2.09683 2.10059 2.10586 2.11629 2.12042 2.13531 2.13729 2.14615 2.16917 2.17539 2.18103 2.18930 2.20676 2.21934 2.23210 2.24206 2.25618 2.27657 2.28633 2.29617 2.34145 2.34314 2.34493 2.35695 2.36168 2.38084 2.40440 2.41321 2.42096 2.42445 2.44888 2.46251 2.46879 2.48222 2.49102 2.49730 2.50612 2.50997 2.51700 2.52779 2.54009 2.55350 2.56675 2.57242 2.59210 2.62413 2.63132 2.63828 2.64821 2.65971 2.66375 2.67274 2.67607 2.69248 2.70326 2.70926 2.71881 2.72684 2.73480 2.73991 2.74550 2.75051 2.75918 2.76647 2.77518 2.77962 2.78191 2.78557 2.78754 2.79789 2.80165 2.81161 2.81431 2.82269 2.82471 2.83436 2.84911 2.85519 2.85913 2.87146 2.88007 2.88152 2.89114 2.90274 2.91642 2.92663 2.93420 2.94379 2.94828 2.95381 2.95830 2.98076 2.98365 2.99325 3.00834 3.01845 3.02395 3.04889 3.06550 3.07205 3.08503 3.09081 3.10251 3.10780 3.12094 3.12702 3.13341 3.14781 3.16610 3.17853 3.18646 3.20180 3.20691 3.21918 3.22202 3.25633 3.27023 3.29008 3.33313 3.35645 3.36846 3.37521 3.38746 3.40230 3.41543 3.45924 3.47648 3.52869 3.54835 3.56217 3.58206 3.61512 3.62780 3.64490 3.65174 3.67261 3.70170 3.71510 3.73752 3.76600 3.79906 3.82444 3.83786 3.84533 3.85348 3.93516 3.99131 4.00256 4.01243 4.02505 4.04002 4.08423 4.10729 4.13519 4.13799 4.14121 4.16290 4.16560 4.17674 4.17959 4.18797 4.20258 4.21118 4.22689 4.24816 4.26251 4.26823 4.31443 4.32282 4.40949 4.52858 4.54975 4.55775 4.58064 4.62906 4.84564 4.85072 5.10036 5.15729 5.16361 5.30844 5.40843 5.44384 5.66096 5.87317 5.89238 6.77862 6.80886 7.58598 7.59850 7.60136 7.64996 7.73042 7.73529 23.55685 23.59030 23.62768 23.76346 23.79734 23.86747 23.88146 23.94468 23.96460 23.96621 23.97315 23.98504 23.99473 24.01454 24.07517 24.07791 24.09307 24.10352 24.18500 24.19741 24.20566 24.33015 35.87341 48.02972 48.05706 49.93399 49.98538 50.02592 289.77961 289.79434 289.79695 289.85337 289.94409 289.954051020 .846481020 .88098 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 Br Br O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.004273 0.024437 0.134104 -0.218575 -0.019977 -0.366011 0.487426 0.412366 -0.575530 -0.553021 -0.507100 -0.443739 -0.610747 -0.052086 0.420096 0.903836 -0.044713 0.776281 -0.688261 -0.933923 -0.402475 -0.203890 -0.699665 0.207735 -0.209162 0.221813 -0.388958 0.023799 0.186794 0.207543 0.160626 0.163734 0.163803 0.165407 0.168597 0.151468 0.186184 0.262349 0.179608 0.169388 0.169518 0.164393 0.185046 0.159344 0.156748 0.163100 0.146566 -0.00000 -3.47948131e-01 7.18430279e-02 -1.82081236e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8844 0.1826 -4.6280 4.7153 -194.0363 -199.3103 -184.7015 18.1616 -6.5684 10.7466 -1.3536 -6.6276 7.9812 18.1616 -6.5684 10.7466 -165.3968 11.0940 10.5768 -175.3522 108.1554 -26.0452 -91.6484 5.1022 -36.5003 60.0955 -11223.8464 -6081.5938 -1253.1462 442.1665 -65.2316 276.8858 -18.0075 -99.4724 -43.4005 -3224.5514 -2092.8662 -1190.4111 248.2243 -54.1769 5.9074 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -6278.81214 2.342E-9 1.908E-6 -5.326633,2.3856919,2.9409411,-11.7364312,8.6783617,8.1145303 C01 [X(C22H19Br2N1O3)] -0.237874 0.2410542 1.823978 0.000000146 0.000000498 -0.000001588 -0.000000055 0.000003902 -0.000000586 0.000000777 0.000001308 -0.000000391 0.000000460 -0.000000674 -0.000001686 -0.000003893 -0.000000023 0.000000655 0.000001205 -0.000002520 -0.000000747 0.000000287 0.000000256 0.000002334 -0.000003573 0.000001050 0.000002808 0.000003191 0.000001830 -0.000005957 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Gaussian 16 GINC-CIBELES2-330 VALENTIN Optimization Deltamethrin-trans/ CONF5 octanol EM64L-G16RevC.01 135 C1[X(C22H19Br2NO3)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 486.0482999999997 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Optimization Deltamethrin-trans/ CONF5 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 79 79 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 24.5000000 24.5000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/valentin/Almacen/Insecticides/G3/Deltamethrin-trans/gaussian/octanol/CONF5/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 3 3 4 5 5 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 15 15 15 16 16 18 18 19 19 20 21 21 22 23 23 24 24 25 25 26 26 27 27 28 14 14 13 15 13 20 23 17 8 9 10 11 9 12 29 13 30 31 32 33 34 35 36 14 37 16 17 38 18 19 20 39 21 40 22 22 41 42 24 25 26 43 27 44 28 45 28 46 47 1.9122 1.9151 1.3704 1.4392 1.209 1.3859 1.3898 1.1517 1.5149 1.5347 1.515 1.5163 1.5252 1.4756 1.0838 1.4728 1.0827 1.09 1.0948 1.0944 1.0947 1.0941 1.0914 1.3315 1.0852 1.527 1.4728 1.0936 1.3913 1.3968 1.3922 1.082 1.3934 1.084 1.3897 1.3939 1.084 1.0834 1.3953 1.3928 1.3935 1.0828 1.3941 1.0839 1.3942 1.0837 1.3949 1.0845 1.083 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 13 20 8 8 9 9 10 7 7 9 9 12 7 7 8 8 13 7 7 7 31 31 32 7 7 7 34 34 35 8 8 14 3 3 4 1 1 2 3 3 3 16 16 17 15 15 18 16 16 20 16 16 21 5 5 18 19 19 22 20 20 21 5 5 24 23 23 26 23 23 27 24 24 28 25 25 28 26 26 27 3 5 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 15 23 10 11 10 11 11 12 29 12 29 29 13 30 13 30 30 31 32 33 32 33 33 34 35 36 35 36 36 14 37 37 4 9 9 2 12 12 16 17 38 17 38 38 18 19 19 20 39 39 21 40 40 18 22 22 22 41 41 21 42 42 24 25 25 26 43 43 27 44 44 28 45 45 28 46 46 27 47 47 118.2484 118.7419 117.6309 119.5446 120.0612 115.8399 113.7023 121.877 114.2028 118.6096 114.2142 115.8786 121.1179 115.1945 119.0035 117.2647 114.2297 112.6458 110.3668 109.3016 108.3147 108.1491 107.9284 109.9154 109.9659 112.7564 107.9584 108.0728 108.0302 125.8643 117.3376 116.7957 122.4012 109.9564 127.6405 114.6549 123.7262 121.6173 113.497 110.9739 103.0817 113.1925 109.0835 106.2386 119.2475 120.5983 120.0899 119.3599 121.4369 119.1848 119.6984 120.5919 119.7089 120.3927 118.2593 121.3124 120.6984 119.6515 119.6364 118.785 119.5909 121.6192 122.2841 116.6512 120.9978 119.0098 120.5023 120.4878 119.3072 119.2619 121.4309 120.7072 119.1102 120.1823 120.4217 119.4443 120.1328 119.5558 120.2664 120.1777 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A81 A82 6 6 17 17 15 15 4 4 -1 -2 183.4074 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.9688 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 15 15 13 13 13 23 23 20 20 10 10 11 11 10 10 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 12 12 29 29 7 7 9 9 29 29 7 7 8 8 30 30 8 8 37 37 3 3 17 17 38 38 15 15 19 19 15 15 18 18 16 16 39 39 16 16 40 40 5 5 18 18 19 19 41 41 5 5 25 25 5 5 24 24 23 23 43 43 23 23 44 44 24 24 45 45 25 25 46 46 3 3 3 3 3 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 13 13 15 15 15 20 20 23 23 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 4 9 16 17 38 18 22 24 25 12 29 12 29 13 30 13 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 13 30 13 30 14 37 14 37 14 37 3 4 3 4 3 4 1 2 1 2 18 19 18 19 18 19 20 39 20 39 21 40 21 40 5 22 5 22 22 41 22 41 21 42 21 42 20 42 20 42 26 43 26 43 27 44 27 44 28 45 28 45 28 46 28 46 27 47 27 47 26 47 26 47 -4.0264 176.4391 -67.0431 61.7535 175.1154 52.02 -130.1216 32.8232 -150.1249 -142.1837 5.2789 2.7263 150.1889 0.9536 145.419 -141.8288 2.6366 -30.801 -152.0039 89.4459 38.7832 -82.4198 159.03 -177.6952 61.1018 -57.4483 -83.2901 157.9899 37.3593 -151.9546 89.3253 -31.3052 62.9151 -55.8049 -176.4355 136.4607 -7.9885 -5.7642 -150.2134 119.9936 -59.428 -168.58 11.9984 -26.9646 153.6138 126.8812 -52.6225 -163.3753 17.1211 -17.8995 162.5969 -0.7888 179.7067 178.6356 -0.869 -18.6914 164.2216 -146.3451 36.5679 95.6116 -81.4754 -179.3556 2.2182 -2.2535 179.3202 177.3842 -2.9523 0.3218 179.9852 -179.6068 2.6012 -1.1448 -178.9368 1.3331 179.9806 -178.3334 0.3141 -178.8068 1.99 -0.9691 179.8278 -1.0124 178.1738 -179.6601 -0.4739 176.9817 -3.1398 0.0557 179.9342 -176.9273 2.9452 0.1652 -179.9623 -0.1805 179.9968 179.941 0.1182 -0.2647 -179.8679 179.8657 0.2625 0.0825 179.9216 179.9034 -0.2575 0.1428 -179.6964 179.7432 -0.096 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00042 0.00115 0.00184 0.00237 0.00382 0.00659 0.01332 0.01552 0.01729 0.01739 0.01765 0.01793 0.01823 0.01865 0.01911 0.01995 0.02008 0.02100 0.02222 0.02279 0.02352 0.02363 0.02468 0.02594 0.02660 0.02730 0.02839 0.02915 0.02929 0.03002 0.03099 0.03349 0.03602 0.04065 0.04414 0.04440 0.04570 0.04673 0.05095 0.06108 0.06214 0.06461 0.06815 0.07519 0.08149 0.08368 0.09335 0.10576 0.10700 0.10836 0.10904 0.11179 0.11455 0.11526 0.11876 0.11893 0.12094 0.12142 0.12177 0.12403 0.12429 0.12589 0.12747 0.13872 0.14419 0.14883 0.15833 0.15943 0.17039 0.17229 0.17743 0.18034 0.18235 0.18642 0.18827 0.19195 0.19290 0.19424 0.19717 0.20719 0.21382 0.21882 0.22032 0.22621 0.23624 0.24541 0.25761 0.25941 0.28890 0.29095 0.29757 0.30102 0.30355 0.31901 0.32296 0.32471 0.32919 0.33021 0.33164 0.33437 0.33649 0.34169 0.34408 0.34527 0.35013 0.35286 0.35466 0.35488 0.35592 0.35693 0.35767 0.35867 0.35925 0.35947 0.36041 0.36159 0.36506 0.36850 0.38634 0.39970 0.40313 0.41470 0.43327 0.44362 0.46254 0.46483 0.46701 0.47107 0.50279 0.50974 0.54191 0.61807 0.83475 1.25420 1.96348 Angle between quadratic step and forces= 83.62 degrees. 1 2 0.00023233 0.00000007 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 3.61356 3.61906 2.58962 2.71977 2.28462 2.61894 2.62627 2.17639 2.86278 2.90021 2.86301 2.86543 2.88227 2.78844 2.04813 2.78318 2.04609 2.05976 2.06884 2.06810 2.06877 2.06760 2.06253 2.51615 2.05074 2.88570 2.78328 2.06662 2.62915 2.63953 2.63083 2.04459 2.63311 2.04847 2.62612 2.63407 2.04840 2.04726 2.63683 2.63210 2.63339 2.04628 2.63454 2.04827 2.63474 2.04791 2.63596 2.04942 2.04665 2.06382 2.07244 2.05305 2.08645 2.09546 2.02179 1.98448 2.12716 1.99322 2.07013 1.99341 2.02246 2.11391 2.01052 2.07700 2.04665 1.99368 1.96604 1.92626 1.90767 1.89045 1.88756 1.88371 1.91839 1.91927 1.96797 1.88423 1.88623 1.88548 2.19675 2.04793 2.03847 2.13630 1.91910 2.22775 2.00110 2.15943 2.12262 1.98090 1.93686 1.79911 1.97558 1.90387 1.85421 2.08126 2.10484 2.09596 2.08322 2.11947 2.08017 2.08913 2.10472 2.08931 2.10125 2.06401 2.11730 2.10659 2.08831 2.08805 2.07319 2.08725 2.12266 2.13426 2.03595 2.11181 2.07711 2.10316 2.10291 2.08230 2.08151 2.11937 2.10674 2.07887 2.09758 2.10176 2.08470 2.09671 2.08664 2.09904 2.09750 3.20106 3.15850 -0.07027 3.07944 -1.17012 1.07780 3.05634 0.90792 -2.27105 0.57287 -2.62017 -2.48157 0.09213 0.04758 2.62129 0.01664 2.53804 -2.47538 0.04602 -0.53758 -2.65297 1.56113 0.67689 -1.43850 2.77560 -3.10137 1.06643 -1.00266 -1.45369 2.75744 0.65204 -2.65211 1.55902 -0.54638 1.09808 -0.97398 -3.07938 2.38169 -0.13943 -0.10060 -2.62172 2.09428 -1.03721 -2.94228 0.20941 -0.47062 2.68107 2.21449 -0.91844 -2.85144 0.29882 -0.31241 2.83785 -0.01377 3.13647 3.11778 -0.01517 -0.32623 2.86621 -2.55420 0.63823 1.66874 -1.42201 -3.13035 0.03871 -0.03933 3.12973 3.09594 -0.05153 0.00562 3.14133 -3.13473 0.04540 -0.01998 -3.12304 0.02327 3.14125 -3.11250 0.00548 -3.12077 0.03473 -0.01691 3.13859 -0.01767 3.10972 -3.13566 -0.00827 3.08891 -0.05480 0.00097 3.14044 -3.08796 0.05140 0.00288 -3.14094 -0.00315 3.14154 3.14056 0.00206 -0.00462 -3.13929 3.13925 0.00458 0.00144 3.14022 3.13991 -0.00449 0.00249 -3.13629 3.13711 -0.00168 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 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0.00000 -0.00000 0.00001 0.00000 0.00004 0.00005 -0.00007 -0.00007 -0.00006 -0.00036 -0.00037 0.00021 0.00019 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00003 -0.00002 -0.00001 -0.00003 -0.00002 -0.00008 -0.00006 -0.00007 -0.00005 -0.00007 -0.00005 -0.00004 -0.00002 -0.00003 -0.00001 -0.00004 -0.00002 0.00003 0.00002 0.00001 0.00000 0.00031 0.00032 0.00030 0.00031 0.00031 0.00032 0.00001 0.00002 -0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 3.61357 3.61906 2.58962 2.71976 2.28462 2.61894 2.62627 2.17639 2.86278 2.90020 2.86301 2.86542 2.88227 2.78844 2.04814 2.78318 2.04609 2.05976 2.06884 2.06810 2.06877 2.06760 2.06253 2.51616 2.05074 2.88570 2.78328 2.06661 2.62914 2.63953 2.63083 2.04459 2.63311 2.04847 2.62613 2.63407 2.04840 2.04726 2.63682 2.63211 2.63339 2.04628 2.63454 2.04827 2.63474 2.04791 2.63596 2.04942 2.04665 2.06383 2.07246 2.05304 2.08644 2.09546 2.02179 1.98449 2.12716 1.99320 2.07015 1.99339 2.02247 2.11392 2.01051 2.07701 2.04664 1.99368 1.96604 1.92626 1.90768 1.89045 1.88756 1.88371 1.91838 1.91927 1.96796 1.88423 1.88622 1.88549 2.19674 2.04793 2.03848 2.13631 1.91910 2.22774 2.00110 2.15943 2.12262 1.98092 1.93686 1.79911 1.97557 1.90385 1.85422 2.08128 2.10481 2.09598 2.08322 2.11946 2.08018 2.08912 2.10471 2.08933 2.10128 2.06399 2.11729 2.10659 2.08832 2.08804 2.07320 2.08725 2.12265 2.13425 2.03596 2.11181 2.07711 2.10316 2.10291 2.08231 2.08150 2.11937 2.10674 2.07886 2.09758 2.10175 2.08469 2.09672 2.08664 2.09904 2.09750 3.20108 3.15850 -0.07024 3.07950 -1.17019 1.07773 3.05628 0.90756 -2.27142 0.57308 -2.61998 -2.48156 0.09214 0.04760 2.62130 0.01666 2.53805 -2.47538 0.04602 -0.53759 -2.65298 1.56112 0.67687 -1.43851 2.77558 -3.10138 1.06643 -1.00267 -1.45370 2.75743 0.65202 -2.65212 1.55900 -0.54640 1.09806 -0.97400 -3.07941 2.38167 -0.13943 -0.10063 -2.62174 2.09421 -1.03727 -2.94234 0.20936 -0.47069 2.68102 2.21445 -0.91846 -2.85146 0.29881 -0.31244 2.83783 -0.01373 3.13650 3.11779 -0.01516 -0.32592 2.86652 -2.55391 0.63854 1.66905 -1.42169 -3.13034 0.03873 -0.03933 3.12973 3.09593 -0.05155 0.00562 3.14132 -3.13474 0.04540 -0.02000 -3.12304 0.02326 3.14125 -3.11249 0.00550 -3.12076 0.03473 -0.01692 3.13858 -0.01766 3.10973 -3.13566 -0.00827 3.08890 -0.05481 0.00098 3.14046 -3.08795 0.05141 0.00288 -3.14095 -0.00316 3.14154 3.14055 0.00207 -0.00462 -3.13930 3.13925 0.00458 0.00144 3.14023 3.13989 -0.00451 0.00250 -3.13629 3.13712 -0.00166 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.001155 0.000232 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.161618e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 3 3 4 5 5 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 15 15 15 16 16 18 18 19 19 20 21 21 22 23 23 24 24 25 25 26 26 27 27 28 14 14 13 15 13 20 23 17 8 9 10 11 9 12 29 13 30 31 32 33 34 35 36 14 37 16 17 38 18 19 20 39 21 40 22 22 41 42 24 25 26 43 27 44 28 45 28 46 47 1.9122 1.9151 1.3704 1.4392 1.209 1.3859 1.3898 1.1517 1.5149 1.5347 1.515 1.5163 1.5252 1.4756 1.0838 1.4728 1.0827 1.09 1.0948 1.0944 1.0947 1.0941 1.0914 1.3315 1.0852 1.527 1.4728 1.0936 1.3913 1.3968 1.3922 1.082 1.3934 1.084 1.3897 1.3939 1.084 1.0834 1.3953 1.3928 1.3935 1.0828 1.3941 1.0839 1.3942 1.0837 1.3949 1.0845 1.083 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 13 20 8 8 9 9 10 7 7 9 9 12 7 7 8 8 13 7 7 7 31 31 32 7 7 7 34 34 35 8 8 14 3 3 4 1 1 2 3 3 3 16 16 17 15 15 18 16 16 20 16 16 21 5 5 18 19 19 22 20 20 21 5 5 24 23 23 26 23 23 27 24 24 28 25 25 28 26 26 27 3 5 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 15 23 10 11 10 11 11 12 29 12 29 29 13 30 13 30 30 31 32 33 32 33 33 34 35 36 35 36 36 14 37 37 4 9 9 2 12 12 16 17 38 17 38 38 18 19 19 20 39 39 21 40 40 18 22 22 22 41 41 21 42 42 24 25 25 26 43 43 27 44 44 28 45 45 28 46 46 27 47 47 118.2484 118.7419 117.6309 119.5446 120.0612 115.8399 113.7023 121.877 114.2028 118.6096 114.2142 115.8786 121.1179 115.1945 119.0035 117.2647 114.2297 112.6458 110.3668 109.3016 108.3147 108.1491 107.9284 109.9154 109.9659 112.7564 107.9584 108.0728 108.0302 125.8643 117.3376 116.7957 122.4012 109.9564 127.6405 114.6549 123.7262 121.6173 113.497 110.9739 103.0817 113.1925 109.0835 106.2386 119.2475 120.5983 120.0899 119.3599 121.4369 119.1848 119.6984 120.5919 119.7089 120.3927 118.2593 121.3124 120.6984 119.6515 119.6364 118.785 119.5909 121.6192 122.2841 116.6512 120.9978 119.0098 120.5023 120.4878 119.3072 119.2619 121.4309 120.7072 119.1102 120.1823 120.4217 119.4443 120.1328 119.5558 120.2664 120.1777 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A81 6 17 15 4 -1 183.4074 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 15 15 13 13 13 23 23 20 20 10 10 11 11 10 10 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 12 12 29 29 7 7 9 9 29 29 7 7 8 8 30 30 8 8 37 37 3 3 17 17 38 38 15 15 19 19 15 15 18 18 16 16 39 39 16 16 40 40 5 5 18 18 19 19 41 41 5 5 25 25 5 5 24 24 23 23 43 43 23 23 44 44 24 24 45 45 25 25 46 3 3 3 3 3 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 13 13 15 15 15 20 20 23 23 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 4 9 16 17 38 18 22 24 25 12 29 12 29 13 30 13 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 13 30 13 30 14 37 14 37 14 37 3 4 3 4 3 4 1 2 1 2 18 19 18 19 18 19 20 39 20 39 21 40 21 40 5 22 5 22 22 41 22 41 21 42 21 42 20 42 20 42 26 43 26 43 27 44 27 44 28 45 28 45 28 46 28 46 27 47 27 47 26 47 26 -4.0264 176.4391 -67.0431 61.7535 175.1154 52.02 -130.1216 32.8232 -150.1249 -142.1837 5.2789 2.7263 150.1889 0.9536 145.419 -141.8288 2.6366 -30.801 -152.0039 89.4459 38.7832 -82.4198 159.03 -177.6952 61.1018 -57.4483 -83.2901 157.9899 37.3593 -151.9546 89.3253 -31.3052 62.9151 -55.8049 -176.4355 136.4607 -7.9885 -5.7642 -150.2134 119.9936 -59.428 -168.58 11.9984 -26.9646 153.6138 126.8812 -52.6225 -163.3753 17.1211 -17.8995 162.5969 -0.7888 179.7067 178.6356 -0.869 -18.6914 164.2216 -146.3451 36.5679 95.6116 -81.4754 -179.3556 2.2182 -2.2535 179.3202 177.3842 -2.9523 0.3218 179.9852 -179.6068 2.6012 -1.1448 -178.9368 1.3331 179.9806 -178.3334 0.3141 -178.8068 1.99 -0.9691 179.8278 -1.0124 178.1738 -179.6601 -0.4739 176.9817 -3.1398 0.0557 179.9342 -176.9273 2.9452 0.1652 -179.9623 -0.1805 179.9968 179.941 0.1182 -0.2647 -179.8679 179.8657 0.2625 0.0825 179.9216 179.9034 -0.2575 0.1428 -179.6964 179.7432 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 814 A 782 A 782 1276 814 126 126 3665.0036803044 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 -0.0615102508 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 3.221736 0.000000 6.823019 7.422394 0.000000 5.473949 7.002801 2.261639 0.000000 7.317160 7.496002 5.026866 5.087192 0.000000 8.810567 10.283454 3.427024 3.444568 7.078361 0.000000 4.387485 5.330477 3.590229 3.184532 7.050051 5.632610 0.000000 3.281557 4.269651 3.730151 2.993552 5.985602 6.119667 1.514918 0.000000 4.792096 5.394119 2.329107 2.409468 5.655351 5.048859 1.534724 1.525231 0.000000 4.869078 6.491283 4.096058 3.156104 7.805641 5.122168 1.515037 2.592138 2.642004 0.000000 5.059320 5.321081 4.515247 4.616431 8.110091 6.701955 1.516320 2.619085 2.585189 2.538012 0.000000 2.873455 2.848540 4.744208 4.318140 6.166365 7.484795 2.614061 1.475580 2.580507 3.874262 3.043201 0.000000 5.571909 6.565659 1.370369 1.208967 5.067725 3.754458 2.619313 2.583372 1.472798 3.055278 3.860085 3.799315 0.000000 1.912214 1.915124 5.964204 5.241467 6.679435 8.553108 3.680265 2.500468 3.834835 4.712328 4.049126 1.331492 4.929029 0.000000 7.861775 8.658935 1.439238 2.711833 4.929066 2.623320 4.875051 4.961491 3.681224 5.107050 5.886423 6.027954 2.411693 7.175158 0.000000 7.857617 8.684577 2.481087 3.037357 3.674464 3.527822 5.674513 5.361014 4.345974 5.978628 6.822902 6.288263 3.061318 7.278589 1.527047 0.000000 8.271947 9.490133 2.399624 2.826126 6.074433 1.151697 5.127664 5.460389 4.285794 4.920129 6.204716 6.733623 2.935221 7.842322 1.472846 2.504523 0.000000 7.188122 7.718420 2.812854 3.281320 2.410619 4.778369 5.576539 4.940967 4.125887 6.158378 6.685408 5.596131 3.155587 6.488762 2.518649 1.391284 3.716030 0.000000 8.849899 9.895606 3.761433 3.960413 4.160268 3.653113 6.876265 6.566844 5.637437 6.986033 8.092114 7.545313 4.266372 8.458711 2.540528 1.396781 2.933477 2.415630 0.000000 7.595957 8.123953 4.195652 4.301239 1.385886 5.823590 6.694433 5.848248 5.280833 7.265975 7.845985 6.344817 4.381813 7.035988 3.799035 2.402733 4.851764 1.392174 2.774558 0.000000 9.198667 10.214757 4.883993 4.859728 3.653326 4.964762 7.819452 7.282999 6.535136 7.996227 9.078702 8.119649 5.248545 8.890981 3.817845 2.412671 4.298513 2.784656 1.393380 2.395756 0.000000 8.619343 9.402787 5.070994 5.009754 2.382358 5.921507 7.747453 6.975448 6.393179 8.126445 8.978222 7.593495 5.305561 8.250078 4.323746 2.797181 5.106238 2.424932 2.422297 1.389685 1.393891 0.000000 6.055941 6.210934 5.062189 4.810202 1.389762 7.395943 6.350613 5.104761 5.088332 7.185303 7.388308 5.099778 4.782605 5.446672 5.308605 4.278635 6.410748 2.955551 4.992530 2.388401 4.675754 3.501597 0.000000 5.029281 5.841926 4.869014 4.017983 2.439255 6.915746 5.647232 4.343045 4.581068 6.297765 6.838350 4.524015 4.245762 4.771818 5.188325 4.277525 6.051453 3.187260 4.979022 2.882218 4.798600 3.844168 1.395349 0.000000 6.141407 5.626287 5.876892 5.838223 2.368131 8.553276 6.805562 5.491492 5.603631 7.836981 7.631299 5.103999 5.620399 5.297025 6.318887 5.429525 7.522739 4.050685 6.244880 3.582894 5.942314 4.716013 1.392850 2.426698 0.000000 3.840886 4.738412 5.544447 4.487358 3.693360 7.720532 5.418116 3.956913 4.640364 6.119641 6.516228 3.846272 4.680366 3.747910 6.124466 5.437790 6.913043 4.393781 6.236882 4.253915 6.149011 5.233251 2.403100 1.393530 2.788587 0.000000 5.207446 4.475680 6.446432 6.164366 3.649552 9.210069 6.613857 5.188720 5.650922 7.688910 7.343615 4.515054 5.952155 4.397318 7.105329 6.381085 8.227007 5.054543 7.283294 4.755953 7.073604 5.900643 2.405135 2.793951 1.394140 2.410035 0.000000 3.953365 3.924874 6.301156 5.574153 4.169902 8.838847 5.939460 4.436893 5.198298 6.867059 6.785455 3.841473 5.534078 3.510206 7.024139 6.389894 7.959439 5.201403 7.285522 5.030972 7.167461 6.121078 2.782275 2.422840 2.420485 1.394244 1.394888 0.000000 2.911217 4.659299 4.019077 2.646051 5.815611 5.960067 2.194519 1.083826 2.203867 2.687377 3.508275 2.179007 2.702922 2.772263 5.035452 5.250135 5.385980 4.869400 6.310847 5.636954 6.935428 6.642334 4.909903 3.904861 5.468891 3.479416 5.167926 4.221935 0.000000 5.377650 5.336404 2.429225 3.278238 5.661344 5.570137 2.223167 2.238687 1.082745 3.518850 2.684815 2.752449 2.156469 4.078203 3.853835 4.551112 4.700721 4.210013 5.922945 5.388752 6.808914 6.593486 5.155390 4.926988 5.479992 5.034547 5.578870 5.366713 3.103985 0.000000 4.784043 6.772929 3.960161 2.476026 7.307739 4.610830 2.180605 2.729325 2.828780 1.089976 3.493407 4.143808 2.786328 4.893719 4.757247 5.453065 4.458451 5.687590 6.331296 6.700499 7.276551 7.445335 6.731698 5.735541 7.529900 5.644206 7.453243 6.569596 2.414557 3.859111 0.000000 5.954870 7.400513 4.058796 3.514947 8.321109 4.682388 2.156015 3.469905 3.091830 1.094783 2.807453 4.736471 3.313752 5.684602 4.973954 6.064543 4.611946 6.443043 7.029283 7.651064 8.166504 8.449229 7.844539 7.048124 8.540837 7.015850 8.509007 7.782521 3.672712 3.813058 1.771030 0.000000 4.648450 6.451821 5.174230 4.110824 8.643819 6.084691 2.142228 3.081310 3.520280 1.094393 2.762801 4.133947 4.091178 4.730785 6.195113 7.020593 5.965989 7.141714 8.003337 8.187356 8.966895 9.054839 7.910386 6.942806 8.486999 6.574341 8.182136 7.249599 3.112284 4.343707 1.768863 1.770276 0.000000 4.791782 5.180535 5.521255 5.327501 8.883295 7.509921 2.151414 3.070683 3.467129 2.815110 1.094746 3.297223 4.729131 3.992923 6.867778 7.755099 7.097019 7.586228 8.993363 8.684241 9.943531 9.812140 8.049907 7.396889 8.238644 6.895008 7.790008 7.107018 3.821180 3.677495 3.800505 3.205250 2.594190 0.000000 6.101020 6.377909 4.545644 4.923942 8.669797 6.436540 2.151591 3.501568 3.078910 2.761007 1.094129 4.080616 4.123415 5.136101 5.842254 6.971210 6.031795 7.017070 8.205314 8.272415 9.305159 9.344286 8.084260 7.584726 8.397803 7.400722 8.231530 7.738698 4.328979 3.093375 3.780338 2.583841 3.063190 1.770369 0.000000 5.191000 4.795966 4.613358 5.031485 7.838037 7.236652 2.184220 2.802365 2.709972 3.494911 1.091445 2.767740 4.119992 3.821161 6.043899 6.895203 6.597341 6.589693 8.235343 7.710803 9.156322 8.933655 7.097313 6.721890 7.166719 6.389619 6.858219 6.462552 3.843860 2.408436 4.343005 3.793360 3.784485 1.769483 1.768506 0.000000 3.854388 2.901346 4.727916 4.812598 6.209261 7.766280 3.002935 2.196761 2.740469 4.448786 3.051966 1.085207 4.057138 2.062362 6.072276 6.394560 6.931438 5.646205 7.725098 6.444492 8.324049 7.766114 5.226988 4.931245 5.055156 4.399475 4.542686 4.187260 3.090666 2.468673 4.847898 5.149145 4.795249 3.460674 3.998683 2.406650 0.000000 8.738729 9.256308 1.994963 3.751686 5.388974 3.087718 5.521119 5.717861 4.316384 5.847531 6.328794 6.679868 3.257036 7.888429 1.093606 2.149380 2.065449 3.059903 2.980317 4.291859 4.230016 4.777201 5.908311 5.993389 6.808188 6.963858 7.675778 7.749505 5.932955 4.248243 5.634794 5.587414 6.941541 7.368130 6.160368 6.388980 6.567208 0.000000 6.565405 6.805674 2.457898 3.179611 2.632979 5.155764 4.879160 4.194236 3.371090 5.680547 5.868524 4.702412 2.729607 5.653426 2.732832 2.162521 4.048663 1.081951 3.405525 2.139571 3.866323 3.394789 2.772974 3.044101 3.614544 4.027691 4.476088 4.654043 4.305223 3.300668 5.364562 6.018850 6.637417 6.776286 6.259449 5.663625 4.644432 3.220793 0.000000 9.510929 10.704391 4.129272 4.329067 5.244081 3.082415 7.242647 7.126755 6.125991 7.170473 8.442209 8.224622 4.692286 9.182814 2.752873 2.160365 2.642508 3.401123 1.084001 3.858401 2.147948 3.400037 6.049586 5.945631 7.308000 7.150392 8.312804 8.249462 6.863614 6.458449 6.506971 7.073905 8.187724 9.340848 8.436672 8.681828 8.426736 3.072609 4.309393 0.000000 10.082889 11.224528 5.851255 5.728023 4.526631 5.433593 8.776557 8.269555 7.542868 8.846024 10.064397 9.143699 6.211347 9.881631 4.685755 3.393894 4.946335 3.868615 2.147305 3.379538 1.083965 2.147603 5.584680 5.679222 6.847588 7.016974 7.987137 8.066415 7.861189 7.854556 8.071994 8.981664 9.799961 10.915403 10.261474 10.185983 9.383672 5.038069 4.950273 2.466872 0.000000 9.104578 9.856660 6.117142 5.941808 2.596083 6.932982 8.645013 7.763990 7.306205 9.040102 9.884678 8.278252 6.283494 8.813999 5.406817 3.880249 6.161552 3.399400 3.412058 2.142841 2.167947 1.083361 3.732888 4.170699 4.837966 5.517262 6.034849 6.325883 7.378294 7.502896 8.327974 9.422883 9.927301 10.682888 10.308289 9.808632 8.467668 5.841026 4.275660 4.304638 2.497969 0.000000 5.366738 6.618364 4.581076 3.446117 2.698746 6.138833 5.613087 4.466058 4.576820 6.027607 6.942358 4.970548 3.934853 5.320915 4.688100 3.714655 5.364353 2.895743 4.245981 2.636199 4.092080 3.346274 2.157169 1.082844 3.407581 2.155377 3.876795 3.404901 3.874923 5.081594 5.322270 6.714026 6.719587 7.524254 7.600862 6.976737 5.472666 5.585560 3.047295 5.143716 4.920773 3.769158 0.000000 7.136287 6.292974 6.328294 6.599429 2.563864 9.073141 7.553789 6.322328 6.274127 8.651389 8.279932 5.888043 6.278492 6.147703 6.696411 5.781027 7.996470 4.394632 6.554326 3.850453 6.185786 4.921431 2.142605 3.400445 1.083897 3.872305 2.166667 3.410707 6.402558 5.999429 8.393020 9.286808 9.347069 8.944302 8.989064 7.724740 5.675949 7.033768 3.988804 7.626996 7.061114 4.965350 4.291320 0.000000 3.171259 4.809845 5.780511 4.343638 4.574096 7.644843 5.191826 3.770863 4.677506 5.684403 6.366678 3.825800 4.722527 3.582425 6.379421 5.807836 6.963074 4.957338 6.554956 4.927669 6.548882 5.788832 3.382750 2.141432 3.872277 1.083710 3.394863 2.153513 3.062467 5.264265 5.135197 6.646013 6.017814 6.622249 7.269383 6.398891 4.600835 7.311057 4.648448 7.371324 7.364927 6.107123 2.470171 4.955942 0.000000 5.662544 4.333668 7.255971 7.118516 4.512406 10.166164 7.248197 5.852596 6.353401 8.418495 7.803628 4.955637 6.809069 4.714037 7.987018 7.320278 9.159902 5.974358 8.257050 5.687779 8.042994 6.839023 3.386501 3.878443 2.146219 3.395174 1.084504 2.154227 5.946929 6.160850 8.279397 9.241982 8.856195 8.197447 8.712401 7.206602 4.837407 8.484674 5.327909 9.293246 8.955823 6.927074 4.961284 2.492557 4.294905 0.000000 3.407833 3.249010 7.024743 6.191030 5.252752 9.560653 6.121142 4.622881 5.623557 7.040863 6.845984 3.813626 6.148894 3.120969 7.857428 7.332906 8.728074 6.193682 8.259241 6.093116 8.188037 7.174058 3.865312 3.403482 3.401515 2.153846 2.153489 1.083039 4.421485 5.816035 6.817878 8.021459 7.267360 7.006949 7.867995 6.524212 4.229201 8.602607 5.592081 9.190925 9.079771 7.373125 4.298991 4.308158 2.484961 2.483743 0.000000 C22H19Br2NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 486.0482999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nBr0Br0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.3547,-.3894,1.7784;-4.4239,.6751,-1.0682;2.6004,-1.7141,-1.277;1.902,-1.6181,.872;2.591,3.2449,-.4534;4.87,-3.3573,.6961;-.6365,-3.023,-.4409;-.9329,-1.5797,-.0889;.3084,-1.909,-.9117;-.2179,-3.9487,.683;-1.4428,-3.7086,-1.5268;-2.0288,-.8299,-.7325;1.6372,-1.73,-.3023;-3.0706,-.2826,-.1095;3.9632,-1.4697,-.884;4.2004,-.057,-.3551;4.4446,-2.5196,.0299;3.2785,.9427,-.6494;5.3582,.2479,.3643;3.4994,2.2345,-.1798;5.5816,1.5553,.791;4.6485,2.5578,.5316;1.2491,3.0347,-.1593;.8362,2.2557,.9222;.3225,3.6943,-.9633;-.5262,2.142,1.1921;-1.0367,3.5745,-.6775;-1.4664,2.7979,.3986;-.7266,-1.3228,.9436;.2728,-1.6918,-1.9718;.3257,-3.4305,1.473;.4181,-4.7523,.2979;-1.1082,-4.4062,1.1254;-2.3826,-4.0861,-1.1113;-.8839,-4.5604,-1.9256;-1.6831,-3.0432,-2.358;-1.9908,-.7197,-1.8114;4.5172,-1.5996,-1.8179;2.38,.7331,-1.2145;6.0817,-.5247,.5982;6.4802,1.791,1.3495;4.7933,3.5728,.8816;1.5634,1.7454,1.5413;.6744,4.2916,-1.7966;-.8486,1.5373,2.0317;-1.7602,4.0854,-1.3034;-2.5236,2.7036,.6141; 0.1876108 0.0851003 0.0672317 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 782 RedAO= T EigKep= 1.22D-06 NBF= 782 NBsUse= 780 1.00D-06 EigRej= 9.22D-07 NBFU= 780 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 787 783 783 783 787 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -6278.81213996113 -6278.81213996 1 6.267804990129e+03 -2.226597701840e+04 6.054419828875e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245379432 LenY= 4244716022 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 47. Will process 48 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 14539 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 141 IRICut= 352 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 8.24D-14 1.00D-09 XBig12= 3.74D+02 6.08D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 8.24D-14 1.00D-09 XBig12= 5.86D+01 1.09D+00. 141 vectors produced by pass 2 Test12= 8.24D-14 1.00D-09 XBig12= 8.36D-01 6.78D-02. 141 vectors produced by pass 3 Test12= 8.24D-14 1.00D-09 XBig12= 9.85D-03 1.09D-02. 141 vectors produced by pass 4 Test12= 8.24D-14 1.00D-09 XBig12= 4.23D-05 4.04D-04. 134 vectors produced by pass 5 Test12= 8.24D-14 1.00D-09 XBig12= 7.02D-08 1.87D-05. 63 vectors produced by pass 6 Test12= 8.24D-14 1.00D-09 XBig12= 1.07D-10 5.69D-07. 3 vectors produced by pass 7 Test12= 8.24D-14 1.00D-09 XBig12= 1.72D-13 2.65D-08. 1 vectors produced by pass 8 Test12= 8.24D-14 1.00D-09 XBig12= 3.53D-16 1.26D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 906 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 410.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 485.059 -44.017 400.419 21.936 -20.535 346.736 525.000 -49.940 446.899 24.553 -33.054 440.256 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT231355.600S 2023-05-11T10:36:48.000 -482.84765 -482.84591 -62.50036 -62.49861 -56.32084 -56.31913 -56.31681 -56.31666 -56.31500 -56.31492 -19.19467 -19.17116 -19.13393 -14.33415 -10.32508 -10.29511 -10.27781 -10.24682 -10.24266 -10.23415 -10.21195 -10.21053 -10.20507 -10.20307 -10.20176 -10.18733 -10.18705 -10.18470 -10.18280 -10.17952 -10.17901 -10.17754 -10.17692 -10.17270 -10.16374 -10.16001 -8.71004 -8.70823 -6.54177 -6.54012 -6.52837 -6.52802 -6.52639 -6.52625 -2.65263 -2.65093 -2.64882 -2.64858 -2.64700 -2.64690 -2.63793 -2.63792 -2.63601 -2.63600 -1.13344 -1.08838 -1.04859 -0.93478 -0.90275 -0.88104 -0.86671 -0.86066 -0.81624 -0.78999 -0.77194 -0.76522 -0.75848 -0.75478 -0.74032 -0.72895 -0.69557 -0.67693 -0.64579 -0.62679 -0.61596 -0.60966 -0.59547 -0.57928 -0.56083 -0.55983 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1.36767 1.38191 1.39059 1.40252 1.41526 1.42373 1.43764 1.44102 1.45945 1.46095 1.46830 1.47396 1.47505 1.49100 1.50194 1.50996 1.51573 1.52373 1.52531 1.53100 1.53721 1.54612 1.55383 1.55788 1.56650 1.56937 1.57996 1.58276 1.58860 1.59107 1.59825 1.59922 1.60885 1.61408 1.62663 1.63808 1.65099 1.65896 1.66401 1.66698 1.67147 1.67758 1.68060 1.68667 1.69119 1.69948 1.70919 1.71656 1.71948 1.72432 1.73520 1.74004 1.74515 1.75652 1.76415 1.76664 1.76992 1.78656 1.78909 1.80051 1.80422 1.81373 1.82258 1.82982 1.84153 1.84949 1.85498 1.86740 1.87675 1.88173 1.89636 1.90326 1.90675 1.91428 1.91517 1.93244 1.93459 1.94023 1.94488 1.95502 1.95800 1.96157 1.96552 1.98432 1.98766 1.99215 2.00194 2.00530 2.00898 2.01481 2.02005 2.03081 2.03487 2.03829 2.04386 2.05118 2.06021 2.07011 2.07914 2.08069 2.08453 2.08867 2.09683 2.10059 2.10586 2.11629 2.12042 2.13531 2.13729 2.14615 2.16917 2.17539 2.18103 2.18930 2.20676 2.21934 2.23210 2.24206 2.25618 2.27657 2.28633 2.29617 2.34145 2.34314 2.34493 2.35695 2.36168 2.38084 2.40440 2.41321 2.42096 2.42445 2.44888 2.46251 2.46879 2.48222 2.49102 2.49730 2.50612 2.50997 2.51700 2.52779 2.54009 2.55350 2.56675 2.57242 2.59210 2.62413 2.63132 2.63828 2.64821 2.65971 2.66375 2.67274 2.67607 2.69248 2.70326 2.70926 2.71881 2.72684 2.73480 2.73991 2.74550 2.75051 2.75918 2.76647 2.77518 2.77962 2.78191 2.78557 2.78754 2.79789 2.80165 2.81161 2.81431 2.82269 2.82471 2.83436 2.84911 2.85519 2.85913 2.87146 2.88007 2.88152 2.89114 2.90274 2.91642 2.92663 2.93420 2.94379 2.94828 2.95381 2.95830 2.98076 2.98365 2.99325 3.00834 3.01845 3.02395 3.04889 3.06550 3.07205 3.08503 3.09081 3.10251 3.10780 3.12094 3.12702 3.13341 3.14781 3.16610 3.17853 3.18646 3.20180 3.20691 3.21918 3.22202 3.25633 3.27023 3.29008 3.33313 3.35645 3.36846 3.37521 3.38746 3.40230 3.41543 3.45924 3.47648 3.52869 3.54835 3.56217 3.58206 3.61512 3.62780 3.64490 3.65174 3.67261 3.70170 3.71510 3.73752 3.76600 3.79906 3.82444 3.83786 3.84533 3.85348 3.93516 3.99131 4.00256 4.01243 4.02505 4.04002 4.08423 4.10729 4.13519 4.13799 4.14121 4.16290 4.16560 4.17674 4.17959 4.18797 4.20258 4.21118 4.22689 4.24816 4.26251 4.26823 4.31443 4.32282 4.40949 4.52858 4.54975 4.55775 4.58064 4.62906 4.84564 4.85072 5.10036 5.15729 5.16361 5.30844 5.40843 5.44384 5.66096 5.87317 5.89238 6.77862 6.80886 7.58598 7.59850 7.60136 7.64996 7.73042 7.73529 23.55685 23.59030 23.62768 23.76346 23.79734 23.86747 23.88146 23.94468 23.96460 23.96621 23.97315 23.98504 23.99473 24.01454 24.07517 24.07791 24.09307 24.10352 24.18500 24.19741 24.20566 24.33015 35.87341 48.02972 48.05706 49.93399 49.98538 50.02592 289.77961 289.79434 289.79695 289.85337 289.94409 289.954051020 .846481020 .88098 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 Br Br O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.004273 0.024437 0.134104 -0.218575 -0.019977 -0.366011 0.487426 0.412366 -0.575530 -0.553021 -0.507100 -0.443739 -0.610747 -0.052086 0.420096 0.903836 -0.044713 0.776281 -0.688261 -0.933923 -0.402475 -0.203890 -0.699665 0.207735 -0.209162 0.221813 -0.388958 0.023799 0.186794 0.207543 0.160626 0.163734 0.163803 0.165407 0.168597 0.151468 0.186184 0.262349 0.179608 0.169388 0.169518 0.164393 0.185046 0.159344 0.156748 0.163100 0.146566 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Br Br O O O N C C C C C C C C C C C C C C C C C C C C C C -0.004273 0.024437 0.134104 -0.218575 -0.019977 -0.366011 0.487426 0.599160 -0.367987 -0.064858 -0.021628 -0.257555 -0.610747 -0.052086 0.682445 0.903836 -0.044713 0.955889 -0.518873 -0.933923 -0.232957 -0.039497 -0.699665 0.392780 -0.049818 0.378561 -0.225858 0.170365 -0.00000 -3.47948211e-01 7.18430901e-02 -1.82081237e+00 4.85058930e+02 -4.40168356e+01 4.00419175e+02 2.19359756e+01 -2.05345393e+01 3.46736141e+02 -8.0721 -0.0108 -0.0086 -0.0054 2.0992 8.5558 12.5667 16.9118 23.3904 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 11.6289 16.1921 23.3025 29.5793 36.9696 40.8299 56.3729 61.1851 62.9178 84.2201 99.9405 109.7542 134.0310 147.3734 163.3968 178.7083 185.8914 211.2294 215.3262 230.2551 238.3304 249.3411 268.2144 287.7239 300.0981 319.1549 346.9255 358.4822 390.1984 402.5610 418.0389 423.0994 433.1842 447.5555 449.1178 473.4101 502.1476 530.4573 537.6999 561.7413 582.3739 608.6993 624.4178 635.2280 662.7847 682.7858 701.8838 707.8207 728.1067 737.2736 772.1872 777.4350 799.5976 822.2448 838.7196 839.4116 854.3184 885.3672 890.0534 915.0341 918.0166 924.1213 948.6411 953.5966 983.5888 986.6599 992.2018 998.3293 1007.5926 1009.2117 1013.9066 1016.0009 1019.1418 1044.1010 1048.3483 1068.4365 1103.3954 1103.7677 1113.3237 1127.4230 1154.1261 1161.5776 1171.2051 1180.7032 1193.0526 1196.8633 1217.5905 1249.9583 1256.8616 1297.1157 1304.9249 1306.5383 1310.8118 1329.1858 1349.8134 1352.5473 1365.7563 1376.4462 1416.3185 1425.3863 1449.3241 1466.4106 1477.5821 1482.6167 1482.7640 1494.8506 1502.0981 1512.7451 1519.6538 1622.4081 1625.8103 1639.7724 1643.1779 1652.9986 1754.7606 2354.7794 3022.7659 3026.5951 3073.2550 3078.7430 3083.0160 3108.9611 3123.0402 3157.9153 3166.1755 3170.6536 3175.3812 3180.7452 3183.3411 3187.7949 3189.1411 3195.8105 3199.9795 3201.9568 3207.7187 6.5646 5.4258 8.7955 8.8412 5.3700 5.6707 7.2287 6.9081 6.3692 5.6122 7.8067 9.1764 7.8960 4.3615 3.0950 3.7815 5.6645 1.5028 4.2220 2.2183 3.8622 3.9765 4.3159 3.0260 7.3406 5.1788 3.7973 5.5651 3.4968 4.1380 4.7397 2.9849 4.0481 3.6084 3.9166 5.9848 3.4258 3.9147 4.0787 4.8428 7.7952 6.8871 5.8232 6.2600 4.3904 6.3275 2.4691 2.1251 4.4899 3.7688 2.6844 2.1718 3.2820 2.6140 3.3139 1.3530 3.8444 1.7572 3.6969 1.7431 1.4766 1.5913 3.2757 3.6468 1.4709 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oldchk=/home/valentin/Almacen/Insecticides/G3/Deltamethrin-trans/gaussian/octan #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Deltamethrin-trans/ CONF5 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 79 79 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 24.5000000 24.5000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 814 A 782 A 782 1276 814 126 126 3665.0036803044 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 -0.0615102508 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.221736 0.000000 6.823019 7.422394 0.000000 5.473949 7.002801 2.261639 0.000000 7.317160 7.496002 5.026866 5.087192 0.000000 8.810567 10.283454 3.427024 3.444568 7.078361 0.000000 4.387485 5.330477 3.590229 3.184532 7.050051 5.632610 0.000000 3.281557 4.269651 3.730151 2.993552 5.985602 6.119667 1.514918 0.000000 4.792096 5.394119 2.329107 2.409468 5.655351 5.048859 1.534724 1.525231 0.000000 4.869078 6.491283 4.096058 3.156104 7.805641 5.122168 1.515037 2.592138 2.642004 0.000000 5.059320 5.321081 4.515247 4.616431 8.110091 6.701955 1.516320 2.619085 2.585189 2.538012 0.000000 2.873455 2.848540 4.744208 4.318140 6.166365 7.484795 2.614061 1.475580 2.580507 3.874262 3.043201 0.000000 5.571909 6.565659 1.370369 1.208967 5.067725 3.754458 2.619313 2.583372 1.472798 3.055278 3.860085 3.799315 0.000000 1.912214 1.915124 5.964204 5.241467 6.679435 8.553108 3.680265 2.500468 3.834835 4.712328 4.049126 1.331492 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AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nBr0Br0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.3547,-.3894,1.7784;-4.4239,.6751,-1.0682;2.6004,-1.7141,-1.277;1.902,-1.6181,.872;2.591,3.2449,-.4534;4.87,-3.3573,.6961;-.6365,-3.023,-.4409;-.9329,-1.5797,-.0889;.3084,-1.909,-.9117;-.2179,-3.9487,.683;-1.4428,-3.7086,-1.5268;-2.0288,-.8299,-.7325;1.6372,-1.73,-.3023;-3.0706,-.2826,-.1095;3.9632,-1.4697,-.884;4.2004,-.057,-.3551;4.4446,-2.5196,.0299;3.2785,.9427,-.6494;5.3582,.2479,.3643;3.4994,2.2345,-.1798;5.5816,1.5553,.791;4.6485,2.5578,.5316;1.2491,3.0347,-.1593;.8362,2.2557,.9222;.3225,3.6943,-.9633;-.5262,2.142,1.1921;-1.0367,3.5745,-.6775;-1.4664,2.7979,.3986;-.7266,-1.3228,.9436;.2728,-1.6918,-1.9718;.3257,-3.4305,1.473;.4181,-4.7523,.2979;-1.1082,-4.4062,1.1254;-2.3826,-4.0861,-1.1113;-.8839,-4.5604,-1.9256;-1.6831,-3.0432,-2.358;-1.9908,-.7197,-1.8114;4.5172,-1.5996,-1.8179;2.38,.7331,-1.2145;6.0817,-.5247,.5982;6.4802,1.791,1.3495;4.7933,3.5728,.8816;1.5634,1.7454,1.5413;.6744,4.2916,-1.7966;-.8486,1.5373,2.0317;-1.7602,4.0854,-1.3034;-2.5236,2.7036,.6141; 0.1876108 0.0851003 0.0672317 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 782 RedAO= T EigKep= 1.22D-06 NBF= 782 NBsUse= 780 1.00D-06 EigRej= 9.22D-07 NBFU= 780 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 787 784 784 784 787 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -6278.81213996162 -6278.81213996 1 6.267804989903e+03 -2.226597701817e+04 6.054419828868e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245379432 LenY= 4244716022 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT1915.800S 2023-05-11T10:38:14.000 -482.84765 -482.84591 -62.50036 -62.49861 -56.32084 -56.31913 -56.31681 -56.31666 -56.31500 -56.31492 -19.19467 -19.17116 -19.13393 -14.33415 -10.32508 -10.29511 -10.27781 -10.24682 -10.24266 -10.23415 -10.21195 -10.21053 -10.20507 -10.20307 -10.20176 -10.18733 -10.18705 -10.18470 -10.18280 -10.17952 -10.17901 -10.17754 -10.17692 -10.17270 -10.16374 -10.16001 -8.71004 -8.70823 -6.54177 -6.54012 -6.52837 -6.52802 -6.52639 -6.52625 -2.65263 -2.65093 -2.64882 -2.64858 -2.64700 -2.64690 -2.63793 -2.63792 -2.63601 -2.63600 -1.13344 -1.08838 -1.04859 -0.93478 -0.90275 -0.88104 -0.86671 -0.86066 -0.81624 -0.78999 -0.77194 -0.76522 -0.75848 -0.75478 -0.74032 -0.72895 -0.69557 -0.67693 -0.64579 -0.62679 -0.61596 -0.60966 -0.59547 -0.57928 -0.56083 -0.55983 -0.52411 -0.51832 -0.51419 -0.49905 -0.49447 -0.48931 -0.48282 -0.48187 -0.47786 -0.46642 -0.45361 -0.44700 -0.44135 -0.43864 -0.43023 -0.42955 -0.41788 -0.41242 -0.40689 -0.40425 -0.39846 -0.39339 -0.38629 -0.38495 -0.38302 -0.37848 -0.37500 -0.37122 -0.36657 -0.36189 -0.35685 -0.35309 -0.34827 -0.34005 -0.33576 -0.32255 -0.31900 -0.30822 -0.30756 -0.29668 -0.29045 -0.27158 -0.26320 -0.26192 -0.24739 -0.23341 -0.05207 -0.03720 -0.03251 -0.02739 -0.01982 -0.01656 -0.01237 -0.00871 -0.00704 0.00154 0.00678 0.01314 0.01481 0.01673 0.02514 0.02578 0.03290 0.03599 0.03819 0.04226 0.04334 0.04728 0.05199 0.05236 0.05591 0.06155 0.06445 0.06519 0.06850 0.06968 0.07226 0.07701 0.08016 0.08277 0.08672 0.08973 0.09230 0.09439 0.09670 0.09876 0.10298 0.10578 0.10732 0.10896 0.10940 0.11144 0.12000 0.12214 0.12534 0.12695 0.12858 0.13022 0.13253 0.13725 0.13893 0.13983 0.14196 0.14479 0.14587 0.15200 0.15309 0.15612 0.15824 0.15940 0.16225 0.16499 0.16900 0.17099 0.17205 0.17632 0.17746 0.18280 0.18414 0.18735 0.18912 0.19047 0.19285 0.19405 0.19852 0.20229 0.20254 0.20700 0.20778 0.21058 0.21212 0.21427 0.21595 0.21824 0.22235 0.22410 0.22721 0.23043 0.23127 0.23195 0.23446 0.23626 0.23843 0.24287 0.24500 0.24614 0.24650 0.24856 0.25129 0.25332 0.25661 0.25842 0.26126 0.26267 0.26454 0.26764 0.27007 0.27117 0.27245 0.27462 0.27721 0.27806 0.28042 0.28440 0.28689 0.28997 0.29131 0.29179 0.29529 0.29668 0.30376 0.30642 0.30742 0.31274 0.31544 0.31857 0.32043 0.32330 0.32656 0.32957 0.33459 0.33743 0.33947 0.34576 0.34934 0.35420 0.35601 0.35822 0.35983 0.36282 0.36503 0.37054 0.37366 0.37891 0.38301 0.38666 0.39469 0.39788 0.40472 0.40718 0.41200 0.41707 0.41772 0.42150 0.42552 0.43613 0.43857 0.44136 0.45101 0.46303 0.46607 0.47006 0.47575 0.47749 0.48196 0.48793 0.49010 0.50013 0.51020 0.51878 0.52267 0.52425 0.53721 0.54043 0.54381 0.54836 0.55654 0.56159 0.56446 0.57026 0.57317 0.57408 0.57757 0.58364 0.58740 0.58936 0.59088 0.59123 0.59654 0.60300 0.60876 0.61119 0.61413 0.61730 0.62148 0.62720 0.63027 0.63611 0.64441 0.64939 0.65177 0.65406 0.66257 0.66535 0.66707 0.67288 0.67526 0.67852 0.68392 0.68772 0.69160 0.69549 0.69699 0.69929 0.70371 0.70687 0.71009 0.71252 0.71472 0.72061 0.72472 0.73200 0.73785 0.73984 0.74297 0.74316 0.74625 0.75288 0.76082 0.76299 0.76748 0.76948 0.77387 0.77549 0.77819 0.78268 0.79299 0.79552 0.79887 0.80029 0.80348 0.80736 0.81167 0.81517 0.82368 0.82665 0.82996 0.84161 0.84419 0.84707 0.85420 0.85757 0.86094 0.86526 0.87511 0.88191 0.88646 0.89704 0.90156 0.91518 0.92189 0.92519 0.93019 0.93427 0.93696 0.94043 0.94850 0.95243 0.95784 0.96201 0.96797 0.97227 0.97521 0.98079 0.98827 0.99367 1.00869 1.02110 1.02307 1.02996 1.03680 1.04617 1.05179 1.05603 1.06184 1.06640 1.07487 1.08083 1.08844 1.09594 1.10127 1.10155 1.11193 1.11784 1.12326 1.13423 1.13979 1.15026 1.16052 1.16883 1.17519 1.19152 1.19559 1.20407 1.20986 1.21579 1.23725 1.26463 1.28198 1.29309 1.29631 1.31068 1.31459 1.32579 1.32978 1.33916 1.34610 1.35803 1.36767 1.38191 1.39059 1.40252 1.41526 1.42373 1.43764 1.44102 1.45945 1.46095 1.46830 1.47396 1.47505 1.49100 1.50194 1.50996 1.51573 1.52373 1.52531 1.53100 1.53721 1.54612 1.55383 1.55788 1.56650 1.56937 1.57996 1.58276 1.58860 1.59107 1.59825 1.59922 1.60885 1.61408 1.62663 1.63808 1.65099 1.65896 1.66401 1.66698 1.67147 1.67758 1.68060 1.68667 1.69119 1.69948 1.70919 1.71656 1.71948 1.72432 1.73520 1.74004 1.74515 1.75652 1.76415 1.76664 1.76992 1.78656 1.78909 1.80051 1.80422 1.81373 1.82258 1.82982 1.84153 1.84949 1.85498 1.86740 1.87675 1.88173 1.89636 1.90326 1.90675 1.91428 1.91517 1.93244 1.93459 1.94023 1.94488 1.95502 1.95800 1.96157 1.96552 1.98432 1.98766 1.99215 2.00194 2.00530 2.00898 2.01481 2.02005 2.03081 2.03487 2.03829 2.04386 2.05118 2.06021 2.07011 2.07914 2.08069 2.08453 2.08867 2.09683 2.10059 2.10586 2.11629 2.12042 2.13531 2.13729 2.14615 2.16917 2.17539 2.18103 2.18930 2.20676 2.21934 2.23210 2.24206 2.25618 2.27657 2.28633 2.29617 2.34145 2.34314 2.34493 2.35695 2.36168 2.38084 2.40440 2.41321 2.42096 2.42445 2.44888 2.46251 2.46879 2.48222 2.49102 2.49730 2.50612 2.50997 2.51700 2.52779 2.54009 2.55350 2.56675 2.57242 2.59210 2.62413 2.63132 2.63828 2.64821 2.65971 2.66375 2.67274 2.67607 2.69248 2.70326 2.70926 2.71881 2.72684 2.73480 2.73991 2.74550 2.75051 2.75918 2.76647 2.77518 2.77962 2.78191 2.78557 2.78754 2.79789 2.80165 2.81161 2.81431 2.82269 2.82471 2.83436 2.84911 2.85519 2.85913 2.87146 2.88007 2.88152 2.89114 2.90274 2.91642 2.92663 2.93420 2.94379 2.94828 2.95381 2.95830 2.98076 2.98365 2.99325 3.00834 3.01845 3.02395 3.04889 3.06550 3.07205 3.08503 3.09081 3.10251 3.10780 3.12094 3.12702 3.13341 3.14781 3.16610 3.17853 3.18646 3.20180 3.20691 3.21918 3.22202 3.25633 3.27023 3.29008 3.33313 3.35645 3.36846 3.37521 3.38746 3.40230 3.41543 3.45924 3.47648 3.52869 3.54835 3.56217 3.58206 3.61512 3.62780 3.64490 3.65174 3.67261 3.70170 3.71510 3.73752 3.76600 3.79906 3.82444 3.83786 3.84533 3.85348 3.93516 3.99131 4.00256 4.01243 4.02505 4.04002 4.08423 4.10729 4.13519 4.13799 4.14121 4.16290 4.16560 4.17674 4.17959 4.18797 4.20258 4.21118 4.22689 4.24816 4.26251 4.26823 4.31443 4.32282 4.40949 4.52858 4.54975 4.55775 4.58064 4.62906 4.84564 4.85072 5.10036 5.15729 5.16361 5.30844 5.40843 5.44384 5.66096 5.87317 5.89238 6.77862 6.80886 7.58598 7.59850 7.60136 7.64996 7.73042 7.73529 23.55685 23.59030 23.62768 23.76346 23.79734 23.86747 23.88146 23.94468 23.96460 23.96621 23.97315 23.98504 23.99473 24.01454 24.07517 24.07791 24.09307 24.10352 24.18500 24.19741 24.20566 24.33015 35.87341 48.02972 48.05706 49.93399 49.98538 50.02592 289.77961 289.79434 289.79695 289.85337 289.94409 289.954051020 .846481020 .88098 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 Br Br O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.004273 0.024437 0.134104 -0.218575 -0.019977 -0.366011 0.487426 0.412366 -0.575530 -0.553021 -0.507100 -0.443739 -0.610747 -0.052086 0.420096 0.903836 -0.044713 0.776281 -0.688261 -0.933923 -0.402475 -0.203890 -0.699665 0.207735 -0.209162 0.221813 -0.388958 0.023799 0.186794 0.207543 0.160626 0.163734 0.163803 0.165407 0.168597 0.151468 0.186184 0.262349 0.179608 0.169388 0.169518 0.164393 0.185046 0.159344 0.156748 0.163100 0.146566 -0.00000 -0.8844 0.1826 -4.6280 4.7153 -194.0363 -199.3103 -184.7015 18.1616 -6.5684 10.7466 -1.3536 -6.6276 7.9812 18.1616 -6.5684 10.7466 -165.3968 11.0940 10.5768 -175.3522 108.1554 -26.0452 -91.6484 5.1022 -36.5003 60.0955 -11223.8463 -6081.5938 -1253.1462 442.1665 -65.2316 276.8858 -18.0075 -99.4724 -43.4005 -3224.5514 -2092.8662 -1190.4111 248.2243 -54.1769 5.9074 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-330 VALENTIN 2023-05-11T00:00:00.000 0 Wavefunction Deltamethrin-trans/ CONF5 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-6278.81214 RMSD=2.585e-09 Dipole=-0.237874,0.2410542,1.8239781 Quadrupole=-5.3266324,2.3856911,2.9409412,-11.7364309,8.6783617,8.1145305 PG=C01 [X(C22H19Br2N1O3)] 0 -3.1781693988 0.7832448809 -1.814485461 0 -4.2450880326 0.3383599937 1.1927299787 0 3.1033587174 1.3058861141 0.7975717437 0 2.2631933534 1.0638542711 -1.2882267862 0 2.1015008271 -3.6190167362 0.6927058261 0 5.5121522595 2.1931076923 -1.4729012409 0 0.1264628083 3.1025225989 -0.096816955 0 -0.4601068481 1.7119038103 -0.2275559228 0 0.8712466803 1.8972921565 0.4931780844 0 0.6400618638 3.7697358502 -1.3563330666 0 -0.4640068829 4.0715609479 0.9089346177 0 -1.6346873355 1.2847041701 0.5567896847 0 2.1002384617 1.3809827064 -0.1330309003 0 -2.799045799 0.8749835701 0.0575216013 0 4.3671256753 0.7482545563 0.3934109537 0 4.2978483127 -0.7411580728 0.0636784249 0 4.9792765394 1.551770779 -0.6784601052 0 3.2240336573 -1.4917845865 0.5318166818 0 5.3283824095 -1.3606903662 -0.6470801469 0 3.1654559136 -2.8526252542 0.2440149199 0 5.2721520623 -2.7315149753 -0.8903612478 0 4.184538945 -3.4873273484 -0.4558755868 0 0.8076919358 -3.1901378174 0.4214849599 0 0.4815502705 -2.4962161922 -0.7443202747 0 -0.1736216125 -3.5417156116 1.3453072799 0 -0.8490485859 -2.1538420081 -0.9771535742 0 -1.5009822538 -3.1960699086 1.0957703065 0 -1.8437358972 -2.5005491795 -0.0637488122 0 -0.372767516 1.2842823181 -1.2196198377 0 0.8630904716 1.8344548412 1.5740676422 0 1.0238285926 3.0543328547 -2.0836365379 0 1.4401218947 4.4766290331 -1.113935585 0 -0.1738541437 4.3303614603 -1.8263719856 0 -1.3399034078 4.5677965412 0.4787911558 0 0.2705747758 4.8423026375 1.1608559843 0 -0.7723173436 3.583142286 1.8350256289 0 -1.5492118281 1.3138531006 1.6382322722 0 4.9943841858 0.8898308881 1.2779877698 0 2.4195752819 -1.036304418 1.0939578313 0 6.1687321255 -0.7836691397 -1.0157498557 0 6.072150948 -3.2114644479 -1.4422936648 0 4.1115275881 -4.5483501659 -0.6622033495 0 1.2510902413 -2.225982154 -1.4565937839 0 0.1112906369 -4.0801039977 2.2418537041 0 -1.1041696627 -1.6148465517 -1.8820424875 0 -2.2665618348 -3.4668173083 1.8146122421 0 -2.8754681108 -2.2297321382 -0.2512615472 Gaussian 16 11-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C22H19Br2NO3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 486.0482999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nBr0Br0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.1782,.7832,-1.8145;-4.2451,.3384,1.1927;3.1034,1.3059,.7976;2.2632,1.0639,-1.2882;2.1015,-3.619,.6927;5.5122,2.1931,-1.4729;.1265,3.1025,-.0968;-.4601,1.7119,-.2276;.8712,1.8973,.4932;.6401,3.7697,-1.3563;-.464,4.0716,.9089;-1.6347,1.2847,.5568;2.1002,1.381,-.133;-2.799,.875,.0575;4.3671,.7483,.3934;4.2978,-.7412,.0637;4.9793,1.5518,-.6785;3.224,-1.4918,.5318;5.3284,-1.3607,-.6471;3.1655,-2.8526,.244;5.2722,-2.7315,-.8904;4.1845,-3.4873,-.4559;.8077,-3.1901,.4215;.4815,-2.4962,-.7443;-.1736,-3.5417,1.3453;-.849,-2.1538,-.9772;-1.501,-3.1961,1.0958;-1.8437,-2.5005,-.0637;-.3728,1.2843,-1.2196;.8631,1.8345,1.5741;1.0238,3.0543,-2.0836;1.4401,4.4766,-1.1139;-.1739,4.3304,-1.8264;-1.3399,4.5678,.4788;.2706,4.8423,1.1609;-.7723,3.5831,1.835;-1.5492,1.3139,1.6382;4.9944,.8898,1.278;2.4196,-1.0363,1.094;6.1687,-.7837,-1.0157;6.0722,-3.2115,-1.4423;4.1115,-4.5484,-.6622;1.2511,-2.226,-1.4566;.1113,-4.0801,2.2419;-1.1042,-1.6148,-1.882;-2.2666,-3.4668,1.8146;-2.8755,-2.2297,-.2513; oldchk=/home/valentin/Almacen/Insecticides/G3/Deltamethrin-trans/gaussian/octan #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum Deltamethrin-trans/ CONF5 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 79 79 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 24.5000000 24.5000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 814 A 782 A 782 1276 814 126 126 3665.0036803044 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 -0.0615102508 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.221736 0.000000 6.823019 7.422394 0.000000 5.473949 7.002801 2.261639 0.000000 7.317160 7.496002 5.026866 5.087192 0.000000 8.810567 10.283454 3.427024 3.444568 7.078361 0.000000 4.387485 5.330477 3.590229 3.184532 7.050051 5.632610 0.000000 3.281557 4.269651 3.730151 2.993552 5.985602 6.119667 1.514918 0.000000 4.792096 5.394119 2.329107 2.409468 5.655351 5.048859 1.534724 1.525231 0.000000 4.869078 6.491283 4.096058 3.156104 7.805641 5.122168 1.515037 2.592138 2.642004 0.000000 5.059320 5.321081 4.515247 4.616431 8.110091 6.701955 1.516320 2.619085 2.585189 2.538012 0.000000 2.873455 2.848540 4.744208 4.318140 6.166365 7.484795 2.614061 1.475580 2.580507 3.874262 3.043201 0.000000 5.571909 6.565659 1.370369 1.208967 5.067725 3.754458 2.619313 2.583372 1.472798 3.055278 3.860085 3.799315 0.000000 1.912214 1.915124 5.964204 5.241467 6.679435 8.553108 3.680265 2.500468 3.834835 4.712328 4.049126 1.331492 4.929029 0.000000 7.861775 8.658935 1.439238 2.711833 4.929066 2.623320 4.875051 4.961491 3.681224 5.107050 5.886423 6.027954 2.411693 7.175158 0.000000 7.857617 8.684577 2.481087 3.037357 3.674464 3.527822 5.674513 5.361014 4.345974 5.978628 6.822902 6.288263 3.061318 7.278589 1.527047 0.000000 8.271947 9.490133 2.399624 2.826126 6.074433 1.151697 5.127664 5.460389 4.285794 4.920129 6.204716 6.733623 2.935221 7.842322 1.472846 2.504523 0.000000 7.188122 7.718420 2.812854 3.281320 2.410619 4.778369 5.576539 4.940967 4.125887 6.158378 6.685408 5.596131 3.155587 6.488762 2.518649 1.391284 3.716030 0.000000 8.849899 9.895606 3.761433 3.960413 4.160268 3.653113 6.876265 6.566844 5.637437 6.986033 8.092114 7.545313 4.266372 8.458711 2.540528 1.396781 2.933477 2.415630 0.000000 7.595957 8.123953 4.195652 4.301239 1.385886 5.823590 6.694433 5.848248 5.280833 7.265975 7.845985 6.344817 4.381813 7.035988 3.799035 2.402733 4.851764 1.392174 2.774558 0.000000 9.198667 10.214757 4.883993 4.859728 3.653326 4.964762 7.819452 7.282999 6.535136 7.996227 9.078702 8.119649 5.248545 8.890981 3.817845 2.412671 4.298513 2.784656 1.393380 2.395756 0.000000 8.619343 9.402787 5.070994 5.009754 2.382358 5.921507 7.747453 6.975448 6.393179 8.126445 8.978222 7.593495 5.305561 8.250078 4.323746 2.797181 5.106238 2.424932 2.422297 1.389685 1.393891 0.000000 6.055941 6.210934 5.062189 4.810202 1.389762 7.395943 6.350613 5.104761 5.088332 7.185303 7.388308 5.099778 4.782605 5.446672 5.308605 4.278635 6.410748 2.955551 4.992530 2.388401 4.675754 3.501597 0.000000 5.029281 5.841926 4.869014 4.017983 2.439255 6.915746 5.647232 4.343045 4.581068 6.297765 6.838350 4.524015 4.245762 4.771818 5.188325 4.277525 6.051453 3.187260 4.979022 2.882218 4.798600 3.844168 1.395349 0.000000 6.141407 5.626287 5.876892 5.838223 2.368131 8.553276 6.805562 5.491492 5.603631 7.836981 7.631299 5.103999 5.620399 5.297025 6.318887 5.429525 7.522739 4.050685 6.244880 3.582894 5.942314 4.716013 1.392850 2.426698 0.000000 3.840886 4.738412 5.544447 4.487358 3.693360 7.720532 5.418116 3.956913 4.640364 6.119641 6.516228 3.846272 4.680366 3.747910 6.124466 5.437790 6.913043 4.393781 6.236882 4.253915 6.149011 5.233251 2.403100 1.393530 2.788587 0.000000 5.207446 4.475680 6.446432 6.164366 3.649552 9.210069 6.613857 5.188720 5.650922 7.688910 7.343615 4.515054 5.952155 4.397318 7.105329 6.381085 8.227007 5.054543 7.283294 4.755953 7.073604 5.900643 2.405135 2.793951 1.394140 2.410035 0.000000 3.953365 3.924874 6.301156 5.574153 4.169902 8.838847 5.939460 4.436893 5.198298 6.867059 6.785455 3.841473 5.534078 3.510206 7.024139 6.389894 7.959439 5.201403 7.285522 5.030972 7.167461 6.121078 2.782275 2.422840 2.420485 1.394244 1.394888 0.000000 2.911217 4.659299 4.019077 2.646051 5.815611 5.960067 2.194519 1.083826 2.203867 2.687377 3.508275 2.179007 2.702922 2.772263 5.035452 5.250135 5.385980 4.869400 6.310847 5.636954 6.935428 6.642334 4.909903 3.904861 5.468891 3.479416 5.167926 4.221935 0.000000 5.377650 5.336404 2.429225 3.278238 5.661344 5.570137 2.223167 2.238687 1.082745 3.518850 2.684815 2.752449 2.156469 4.078203 3.853835 4.551112 4.700721 4.210013 5.922945 5.388752 6.808914 6.593486 5.155390 4.926988 5.479992 5.034547 5.578870 5.366713 3.103985 0.000000 4.784043 6.772929 3.960161 2.476026 7.307739 4.610830 2.180605 2.729325 2.828780 1.089976 3.493407 4.143808 2.786328 4.893719 4.757247 5.453065 4.458451 5.687590 6.331296 6.700499 7.276551 7.445335 6.731698 5.735541 7.529900 5.644206 7.453243 6.569596 2.414557 3.859111 0.000000 5.954870 7.400513 4.058796 3.514947 8.321109 4.682388 2.156015 3.469905 3.091830 1.094783 2.807453 4.736471 3.313752 5.684602 4.973954 6.064543 4.611946 6.443043 7.029283 7.651064 8.166504 8.449229 7.844539 7.048124 8.540837 7.015850 8.509007 7.782521 3.672712 3.813058 1.771030 0.000000 4.648450 6.451821 5.174230 4.110824 8.643819 6.084691 2.142228 3.081310 3.520280 1.094393 2.762801 4.133947 4.091178 4.730785 6.195113 7.020593 5.965989 7.141714 8.003337 8.187356 8.966895 9.054839 7.910386 6.942806 8.486999 6.574341 8.182136 7.249599 3.112284 4.343707 1.768863 1.770276 0.000000 4.791782 5.180535 5.521255 5.327501 8.883295 7.509921 2.151414 3.070683 3.467129 2.815110 1.094746 3.297223 4.729131 3.992923 6.867778 7.755099 7.097019 7.586228 8.993363 8.684241 9.943531 9.812140 8.049907 7.396889 8.238644 6.895008 7.790008 7.107018 3.821180 3.677495 3.800505 3.205250 2.594190 0.000000 6.101020 6.377909 4.545644 4.923942 8.669797 6.436540 2.151591 3.501568 3.078910 2.761007 1.094129 4.080616 4.123415 5.136101 5.842254 6.971210 6.031795 7.017070 8.205314 8.272415 9.305159 9.344286 8.084260 7.584726 8.397803 7.400722 8.231530 7.738698 4.328979 3.093375 3.780338 2.583841 3.063190 1.770369 0.000000 5.191000 4.795966 4.613358 5.031485 7.838037 7.236652 2.184220 2.802365 2.709972 3.494911 1.091445 2.767740 4.119992 3.821161 6.043899 6.895203 6.597341 6.589693 8.235343 7.710803 9.156322 8.933655 7.097313 6.721890 7.166719 6.389619 6.858219 6.462552 3.843860 2.408436 4.343005 3.793360 3.784485 1.769483 1.768506 0.000000 3.854388 2.901346 4.727916 4.812598 6.209261 7.766280 3.002935 2.196761 2.740469 4.448786 3.051966 1.085207 4.057138 2.062362 6.072276 6.394560 6.931438 5.646205 7.725098 6.444492 8.324049 7.766114 5.226988 4.931245 5.055156 4.399475 4.542686 4.187260 3.090666 2.468673 4.847898 5.149145 4.795249 3.460674 3.998683 2.406650 0.000000 8.738729 9.256308 1.994963 3.751686 5.388974 3.087718 5.521119 5.717861 4.316384 5.847531 6.328794 6.679868 3.257036 7.888429 1.093606 2.149380 2.065449 3.059903 2.980317 4.291859 4.230016 4.777201 5.908311 5.993389 6.808188 6.963858 7.675778 7.749505 5.932955 4.248243 5.634794 5.587414 6.941541 7.368130 6.160368 6.388980 6.567208 0.000000 6.565405 6.805674 2.457898 3.179611 2.632979 5.155764 4.879160 4.194236 3.371090 5.680547 5.868524 4.702412 2.729607 5.653426 2.732832 2.162521 4.048663 1.081951 3.405525 2.139571 3.866323 3.394789 2.772974 3.044101 3.614544 4.027691 4.476088 4.654043 4.305223 3.300668 5.364562 6.018850 6.637417 6.776286 6.259449 5.663625 4.644432 3.220793 0.000000 9.510929 10.704391 4.129272 4.329067 5.244081 3.082415 7.242647 7.126755 6.125991 7.170473 8.442209 8.224622 4.692286 9.182814 2.752873 2.160365 2.642508 3.401123 1.084001 3.858401 2.147948 3.400037 6.049586 5.945631 7.308000 7.150392 8.312804 8.249462 6.863614 6.458449 6.506971 7.073905 8.187724 9.340848 8.436672 8.681828 8.426736 3.072609 4.309393 0.000000 10.082889 11.224528 5.851255 5.728023 4.526631 5.433593 8.776557 8.269555 7.542868 8.846024 10.064397 9.143699 6.211347 9.881631 4.685755 3.393894 4.946335 3.868615 2.147305 3.379538 1.083965 2.147603 5.584680 5.679222 6.847588 7.016974 7.987137 8.066415 7.861189 7.854556 8.071994 8.981664 9.799961 10.915403 10.261474 10.185983 9.383672 5.038069 4.950273 2.466872 0.000000 9.104578 9.856660 6.117142 5.941808 2.596083 6.932982 8.645013 7.763990 7.306205 9.040102 9.884678 8.278252 6.283494 8.813999 5.406817 3.880249 6.161552 3.399400 3.412058 2.142841 2.167947 1.083361 3.732888 4.170699 4.837966 5.517262 6.034849 6.325883 7.378294 7.502896 8.327974 9.422883 9.927301 10.682888 10.308289 9.808632 8.467668 5.841026 4.275660 4.304638 2.497969 0.000000 5.366738 6.618364 4.581076 3.446117 2.698746 6.138833 5.613087 4.466058 4.576820 6.027607 6.942358 4.970548 3.934853 5.320915 4.688100 3.714655 5.364353 2.895743 4.245981 2.636199 4.092080 3.346274 2.157169 1.082844 3.407581 2.155377 3.876795 3.404901 3.874923 5.081594 5.322270 6.714026 6.719587 7.524254 7.600862 6.976737 5.472666 5.585560 3.047295 5.143716 4.920773 3.769158 0.000000 7.136287 6.292974 6.328294 6.599429 2.563864 9.073141 7.553789 6.322328 6.274127 8.651389 8.279932 5.888043 6.278492 6.147703 6.696411 5.781027 7.996470 4.394632 6.554326 3.850453 6.185786 4.921431 2.142605 3.400445 1.083897 3.872305 2.166667 3.410707 6.402558 5.999429 8.393020 9.286808 9.347069 8.944302 8.989064 7.724740 5.675949 7.033768 3.988804 7.626996 7.061114 4.965350 4.291320 0.000000 3.171259 4.809845 5.780511 4.343638 4.574096 7.644843 5.191826 3.770863 4.677506 5.684403 6.366678 3.825800 4.722527 3.582425 6.379421 5.807836 6.963074 4.957338 6.554956 4.927669 6.548882 5.788832 3.382750 2.141432 3.872277 1.083710 3.394863 2.153513 3.062467 5.264265 5.135197 6.646013 6.017814 6.622249 7.269383 6.398891 4.600835 7.311057 4.648448 7.371324 7.364927 6.107123 2.470171 4.955942 0.000000 5.662544 4.333668 7.255971 7.118516 4.512406 10.166164 7.248197 5.852596 6.353401 8.418495 7.803628 4.955637 6.809069 4.714037 7.987018 7.320278 9.159902 5.974358 8.257050 5.687779 8.042994 6.839023 3.386501 3.878443 2.146219 3.395174 1.084504 2.154227 5.946929 6.160850 8.279397 9.241982 8.856195 8.197447 8.712401 7.206602 4.837407 8.484674 5.327909 9.293246 8.955823 6.927074 4.961284 2.492557 4.294905 0.000000 3.407833 3.249010 7.024743 6.191030 5.252752 9.560653 6.121142 4.622881 5.623557 7.040863 6.845984 3.813626 6.148894 3.120969 7.857428 7.332906 8.728074 6.193682 8.259241 6.093116 8.188037 7.174058 3.865312 3.403482 3.401515 2.153846 2.153489 1.083039 4.421485 5.816035 6.817878 8.021459 7.267360 7.006949 7.867995 6.524212 4.229201 8.602607 5.592081 9.190925 9.079771 7.373125 4.298991 4.308158 2.484961 2.483743 0.000000 C22H19Br2NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 486.0482999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nBr0Br0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.3547,-.3894,1.7784;-4.4239,.6751,-1.0682;2.6004,-1.7141,-1.277;1.902,-1.6181,.872;2.591,3.2449,-.4534;4.87,-3.3573,.6961;-.6365,-3.023,-.4409;-.9329,-1.5797,-.0889;.3084,-1.909,-.9117;-.2179,-3.9487,.683;-1.4428,-3.7086,-1.5268;-2.0288,-.8299,-.7325;1.6372,-1.73,-.3023;-3.0706,-.2826,-.1095;3.9632,-1.4697,-.884;4.2004,-.057,-.3551;4.4446,-2.5196,.0299;3.2785,.9427,-.6494;5.3582,.2479,.3643;3.4994,2.2345,-.1798;5.5816,1.5553,.791;4.6485,2.5578,.5316;1.2491,3.0347,-.1593;.8362,2.2557,.9222;.3225,3.6943,-.9633;-.5262,2.142,1.1921;-1.0367,3.5745,-.6775;-1.4664,2.7979,.3986;-.7266,-1.3228,.9436;.2728,-1.6918,-1.9718;.3257,-3.4305,1.473;.4181,-4.7523,.2979;-1.1082,-4.4062,1.1254;-2.3826,-4.0861,-1.1113;-.8839,-4.5604,-1.9256;-1.6831,-3.0432,-2.358;-1.9908,-.7197,-1.8114;4.5172,-1.5996,-1.8179;2.38,.7331,-1.2145;6.0817,-.5247,.5982;6.4802,1.791,1.3495;4.7933,3.5728,.8816;1.5634,1.7454,1.5413;.6744,4.2916,-1.7966;-.8486,1.5373,2.0317;-1.7602,4.0854,-1.3034;-2.5236,2.7036,.6141; 0.1876108 0.0851003 0.0672317 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 782 RedAO= T EigKep= 1.22D-06 NBF= 782 NBsUse= 780 1.00D-06 EigRej= 9.22D-07 NBFU= 780 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 787 784 784 784 787 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -6278.81213996163 -6278.81213996 1 6.267804989903e+03 -2.226597701817e+04 6.054419828868e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245379432 LenY= 4244716022 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.2732 290.14 0.0006 0.000 125 127 0.64942 126 127 -0.26073 -6278.65510159 2 Singlet-A 4.4493 278.66 0.0003 0.000 125 127 0.25217 126 127 0.65141 3 Singlet-A 4.6339 267.56 0.0320 0.000 126 128 0.62951 126 129 -0.25208 4 Singlet-A 4.8712 254.52 0.0095 0.000 126 128 0.27849 126 129 0.63418 5 Singlet-A 4.9344 251.26 0.1483 0.000 126 130 0.68522 6 Singlet-A 5.0953 243.33 0.0131 0.000 122 130 -0.16987 123 128 0.14482 124 130 -0.10127 124 135 0.16684 125 128 -0.25815 126 131 -0.12245 126 132 0.49520 126 133 -0.14954 7 Singlet-A 5.1317 241.60 0.0750 0.000 125 128 0.49747 125 129 0.25188 125 131 -0.19372 125 133 -0.13632 126 132 0.26469 8 Singlet-A 5.1598 240.29 0.0005 0.000 122 127 0.10149 123 127 -0.14257 124 127 0.67790 9 Singlet-A 5.2203 237.51 0.0126 0.000 123 127 -0.10421 125 128 -0.13709 126 131 0.65984 10 Singlet-A 5.3035 233.78 0.0403 0.000 122 130 -0.11241 123 127 -0.31667 123 128 0.21216 124 128 0.13283 125 128 -0.17754 125 129 0.35311 125 131 -0.11681 125 134 -0.15736 126 131 -0.11387 126 132 -0.18783 PT82532.900S 2023-05-11T11:35:43.000 -482.84765 -482.84591 -62.50036 -62.49861 -56.32084 -56.31913 -56.31681 -56.31666 -56.31500 -56.31492 -19.19467 -19.17116 -19.13393 -14.33415 -10.32508 -10.29511 -10.27781 -10.24682 -10.24266 -10.23415 -10.21195 -10.21053 -10.20507 -10.20307 -10.20176 -10.18733 -10.18705 -10.18470 -10.18280 -10.17952 -10.17901 -10.17754 -10.17692 -10.17270 -10.16374 -10.16001 -8.71004 -8.70823 -6.54177 -6.54012 -6.52837 -6.52802 -6.52639 -6.52625 -2.65263 -2.65093 -2.64882 -2.64858 -2.64700 -2.64690 -2.63793 -2.63792 -2.63601 -2.63600 -1.13344 -1.08838 -1.04859 -0.93478 -0.90275 -0.88104 -0.86671 -0.86066 -0.81624 -0.78999 -0.77194 -0.76522 -0.75848 -0.75478 -0.74032 -0.72895 -0.69557 -0.67693 -0.64579 -0.62679 -0.61596 -0.60966 -0.59547 -0.57928 -0.56083 -0.55983 -0.52411 -0.51832 -0.51419 -0.49905 -0.49447 -0.48931 -0.48282 -0.48187 -0.47786 -0.46642 -0.45361 -0.44700 -0.44135 -0.43864 -0.43023 -0.42955 -0.41788 -0.41242 -0.40689 -0.40425 -0.39846 -0.39339 -0.38629 -0.38495 -0.38302 -0.37848 -0.37500 -0.37122 -0.36657 -0.36189 -0.35685 -0.35309 -0.34827 -0.34005 -0.33576 -0.32255 -0.31900 -0.30822 -0.30756 -0.29668 -0.29045 -0.27158 -0.26320 -0.26192 -0.24739 -0.23341 -0.05207 -0.03720 -0.03251 -0.02739 -0.01982 -0.01656 -0.01237 -0.00871 -0.00704 0.00154 0.00678 0.01314 0.01481 0.01673 0.02514 0.02578 0.03290 0.03599 0.03819 0.04226 0.04334 0.04728 0.05199 0.05236 0.05591 0.06155 0.06445 0.06519 0.06850 0.06968 0.07226 0.07701 0.08016 0.08277 0.08672 0.08973 0.09230 0.09439 0.09670 0.09876 0.10298 0.10578 0.10732 0.10896 0.10940 0.11144 0.12000 0.12214 0.12534 0.12695 0.12858 0.13022 0.13253 0.13725 0.13893 0.13983 0.14196 0.14479 0.14587 0.15200 0.15309 0.15612 0.15824 0.15940 0.16225 0.16499 0.16900 0.17099 0.17205 0.17632 0.17746 0.18280 0.18414 0.18735 0.18912 0.19047 0.19285 0.19405 0.19852 0.20229 0.20254 0.20700 0.20778 0.21058 0.21212 0.21427 0.21595 0.21824 0.22235 0.22410 0.22721 0.23043 0.23127 0.23195 0.23446 0.23626 0.23843 0.24287 0.24500 0.24614 0.24650 0.24856 0.25129 0.25332 0.25661 0.25842 0.26126 0.26267 0.26454 0.26764 0.27007 0.27117 0.27245 0.27462 0.27721 0.27806 0.28042 0.28440 0.28689 0.28997 0.29131 0.29179 0.29529 0.29668 0.30376 0.30642 0.30742 0.31274 0.31544 0.31857 0.32043 0.32330 0.32656 0.32957 0.33459 0.33743 0.33947 0.34576 0.34934 0.35420 0.35601 0.35822 0.35983 0.36282 0.36503 0.37054 0.37366 0.37891 0.38301 0.38666 0.39469 0.39788 0.40472 0.40718 0.41200 0.41707 0.41772 0.42150 0.42552 0.43613 0.43857 0.44136 0.45101 0.46303 0.46607 0.47006 0.47575 0.47749 0.48196 0.48793 0.49010 0.50013 0.51020 0.51878 0.52267 0.52425 0.53721 0.54043 0.54381 0.54836 0.55654 0.56159 0.56446 0.57026 0.57317 0.57408 0.57757 0.58364 0.58740 0.58936 0.59088 0.59123 0.59654 0.60300 0.60876 0.61119 0.61413 0.61730 0.62148 0.62720 0.63027 0.63611 0.64441 0.64939 0.65177 0.65406 0.66257 0.66535 0.66707 0.67288 0.67526 0.67852 0.68392 0.68772 0.69160 0.69549 0.69699 0.69929 0.70371 0.70687 0.71009 0.71252 0.71472 0.72061 0.72472 0.73200 0.73785 0.73984 0.74297 0.74316 0.74625 0.75288 0.76082 0.76299 0.76748 0.76948 0.77387 0.77549 0.77819 0.78268 0.79299 0.79552 0.79887 0.80029 0.80348 0.80736 0.81167 0.81517 0.82368 0.82665 0.82996 0.84161 0.84419 0.84707 0.85420 0.85757 0.86094 0.86526 0.87511 0.88191 0.88646 0.89704 0.90156 0.91518 0.92189 0.92519 0.93019 0.93427 0.93696 0.94043 0.94850 0.95243 0.95784 0.96201 0.96797 0.97227 0.97521 0.98079 0.98827 0.99367 1.00869 1.02110 1.02307 1.02996 1.03680 1.04617 1.05179 1.05603 1.06184 1.06640 1.07487 1.08083 1.08844 1.09594 1.10127 1.10155 1.11193 1.11784 1.12326 1.13423 1.13979 1.15026 1.16052 1.16883 1.17519 1.19152 1.19559 1.20407 1.20986 1.21579 1.23725 1.26463 1.28198 1.29309 1.29631 1.31068 1.31459 1.32579 1.32978 1.33916 1.34610 1.35803 1.36767 1.38191 1.39059 1.40252 1.41526 1.42373 1.43764 1.44102 1.45945 1.46095 1.46830 1.47396 1.47505 1.49100 1.50194 1.50996 1.51573 1.52373 1.52531 1.53100 1.53721 1.54612 1.55383 1.55788 1.56650 1.56937 1.57996 1.58276 1.58860 1.59107 1.59825 1.59922 1.60885 1.61408 1.62663 1.63808 1.65099 1.65896 1.66401 1.66698 1.67147 1.67758 1.68060 1.68667 1.69119 1.69948 1.70919 1.71656 1.71948 1.72432 1.73520 1.74004 1.74515 1.75652 1.76415 1.76664 1.76992 1.78656 1.78909 1.80051 1.80422 1.81373 1.82258 1.82982 1.84153 1.84949 1.85498 1.86740 1.87675 1.88173 1.89636 1.90326 1.90675 1.91428 1.91517 1.93244 1.93459 1.94023 1.94488 1.95502 1.95800 1.96157 1.96552 1.98432 1.98766 1.99215 2.00194 2.00530 2.00898 2.01481 2.02005 2.03081 2.03487 2.03829 2.04386 2.05118 2.06021 2.07011 2.07914 2.08069 2.08453 2.08867 2.09683 2.10059 2.10586 2.11629 2.12042 2.13531 2.13729 2.14615 2.16917 2.17539 2.18103 2.18930 2.20676 2.21934 2.23210 2.24206 2.25618 2.27657 2.28633 2.29617 2.34145 2.34314 2.34493 2.35695 2.36168 2.38084 2.40440 2.41321 2.42096 2.42445 2.44888 2.46251 2.46879 2.48222 2.49102 2.49730 2.50612 2.50997 2.51700 2.52779 2.54009 2.55350 2.56675 2.57242 2.59210 2.62413 2.63132 2.63828 2.64821 2.65971 2.66375 2.67274 2.67607 2.69248 2.70326 2.70926 2.71881 2.72684 2.73480 2.73991 2.74550 2.75051 2.75918 2.76647 2.77518 2.77962 2.78191 2.78557 2.78754 2.79789 2.80165 2.81161 2.81431 2.82269 2.82471 2.83436 2.84911 2.85519 2.85913 2.87146 2.88007 2.88152 2.89114 2.90274 2.91642 2.92663 2.93420 2.94379 2.94828 2.95381 2.95830 2.98076 2.98365 2.99325 3.00834 3.01845 3.02395 3.04889 3.06550 3.07205 3.08503 3.09081 3.10251 3.10780 3.12094 3.12702 3.13341 3.14781 3.16610 3.17853 3.18646 3.20180 3.20691 3.21918 3.22202 3.25633 3.27023 3.29008 3.33313 3.35645 3.36846 3.37521 3.38746 3.40230 3.41543 3.45924 3.47648 3.52869 3.54835 3.56217 3.58206 3.61512 3.62780 3.64490 3.65174 3.67261 3.70170 3.71510 3.73752 3.76600 3.79906 3.82444 3.83786 3.84533 3.85348 3.93516 3.99131 4.00256 4.01243 4.02505 4.04002 4.08423 4.10729 4.13519 4.13799 4.14121 4.16290 4.16560 4.17674 4.17959 4.18797 4.20258 4.21118 4.22689 4.24816 4.26251 4.26823 4.31443 4.32282 4.40949 4.52858 4.54975 4.55775 4.58064 4.62906 4.84564 4.85072 5.10036 5.15729 5.16361 5.30844 5.40843 5.44384 5.66096 5.87317 5.89238 6.77862 6.80886 7.58598 7.59850 7.60136 7.64996 7.73042 7.73529 23.55685 23.59030 23.62768 23.76346 23.79734 23.86747 23.88146 23.94468 23.96460 23.96621 23.97315 23.98504 23.99473 24.01454 24.07517 24.07791 24.09307 24.10352 24.18500 24.19741 24.20566 24.33015 35.87341 48.02972 48.05706 49.93399 49.98538 50.02592 289.77961 289.79434 289.79695 289.85337 289.94409 289.954051020 .846481020 .88098 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 Br Br O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.004273 0.024437 0.134104 -0.218575 -0.019977 -0.366011 0.487426 0.412366 -0.575530 -0.553021 -0.507100 -0.443739 -0.610747 -0.052086 0.420096 0.903836 -0.044713 0.776281 -0.688261 -0.933923 -0.402475 -0.203890 -0.699665 0.207735 -0.209162 0.221813 -0.388958 0.023799 0.186794 0.207543 0.160626 0.163734 0.163803 0.165407 0.168597 0.151468 0.186184 0.262349 0.179608 0.169388 0.169518 0.164393 0.185046 0.159344 0.156748 0.163100 0.146566 -0.00000 -0.8844 0.1826 -4.6280 4.7153 -194.0363 -199.3103 -184.7015 18.1616 -6.5684 10.7466 -1.3536 -6.6276 7.9812 18.1616 -6.5684 10.7466 -165.3968 11.0940 10.5768 -175.3522 108.1554 -26.0452 -91.6484 5.1022 -36.5003 60.0955 -11223.8463 -6081.5938 -1253.1462 442.1665 -65.2316 276.8858 -18.0075 -99.4724 -43.4005 -3224.5514 -2092.8662 -1190.4111 248.2243 -54.1769 5.9074 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-330 VALENTIN 2023-05-11T00:00:00.000 0 Electronic spectrum Deltamethrin-trans/ CONF5 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-6278.81214 RMSD=2.670e-09 PG=C01 [X(C22H19Br2N1O3)] 0 -3.1781693988 0.7832448809 -1.814485461 0 -4.2450880326 0.3383599937 1.1927299787 0 3.1033587174 1.3058861141 0.7975717437 0 2.2631933534 1.0638542711 -1.2882267862 0 2.1015008271 -3.6190167362 0.6927058261 0 5.5121522595 2.1931076923 -1.4729012409 0 0.1264628083 3.1025225989 -0.096816955 0 -0.4601068481 1.7119038103 -0.2275559228 0 0.8712466803 1.8972921565 0.4931780844 0 0.6400618638 3.7697358502 -1.3563330666 0 -0.4640068829 4.0715609479 0.9089346177 0 -1.6346873355 1.2847041701 0.5567896847 0 2.1002384617 1.3809827064 -0.1330309003 0 -2.799045799 0.8749835701 0.0575216013 0 4.3671256753 0.7482545563 0.3934109537 0 4.2978483127 -0.7411580728 0.0636784249 0 4.9792765394 1.551770779 -0.6784601052 0 3.2240336573 -1.4917845865 0.5318166818 0 5.3283824095 -1.3606903662 -0.6470801469 0 3.1654559136 -2.8526252542 0.2440149199 0 5.2721520623 -2.7315149753 -0.8903612478 0 4.184538945 -3.4873273484 -0.4558755868 0 0.8076919358 -3.1901378174 0.4214849599 0 0.4815502705 -2.4962161922 -0.7443202747 0 -0.1736216125 -3.5417156116 1.3453072799 0 -0.8490485859 -2.1538420081 -0.9771535742 0 -1.5009822538 -3.1960699086 1.0957703065 0 -1.8437358972 -2.5005491795 -0.0637488122 0 -0.372767516 1.2842823181 -1.2196198377 0 0.8630904716 1.8344548412 1.5740676422 0 1.0238285926 3.0543328547 -2.0836365379 0 1.4401218947 4.4766290331 -1.113935585 0 -0.1738541437 4.3303614603 -1.8263719856 0 -1.3399034078 4.5677965412 0.4787911558 0 0.2705747758 4.8423026375 1.1608559843 0 -0.7723173436 3.583142286 1.8350256289 0 -1.5492118281 1.3138531006 1.6382322722 0 4.9943841858 0.8898308881 1.2779877698 0 2.4195752819 -1.036304418 1.0939578313 0 6.1687321255 -0.7836691397 -1.0157498557 0 6.072150948 -3.2114644479 -1.4422936648 0 4.1115275881 -4.5483501659 -0.6622033495 0 1.2510902413 -2.225982154 -1.4565937839 0 0.1112906369 -4.0801039977 2.2418537041 0 -1.1041696627 -1.6148465517 -1.8820424875 0 -2.2665618348 -3.4668173083 1.8146122421 0 -2.8754681108 -2.2297321382 -0.2512615472 Gaussian 16 11-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C22H19Br2NO3)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 486.0482999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nBr0Br0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.1782,.7832,-1.8145;-4.2451,.3384,1.1927;3.1034,1.3059,.7976;2.2632,1.0639,-1.2882;2.1015,-3.619,.6927;5.5122,2.1931,-1.4729;.1265,3.1025,-.0968;-.4601,1.7119,-.2276;.8712,1.8973,.4932;.6401,3.7697,-1.3563;-.464,4.0716,.9089;-1.6347,1.2847,.5568;2.1002,1.381,-.133;-2.799,.875,.0575;4.3671,.7483,.3934;4.2978,-.7412,.0637;4.9793,1.5518,-.6785;3.224,-1.4918,.5318;5.3284,-1.3607,-.6471;3.1655,-2.8526,.244;5.2722,-2.7315,-.8904;4.1845,-3.4873,-.4559;.8077,-3.1901,.4215;.4815,-2.4962,-.7443;-.1736,-3.5417,1.3453;-.849,-2.1538,-.9772;-1.501,-3.1961,1.0958;-1.8437,-2.5005,-.0637;-.3728,1.2843,-1.2196;.8631,1.8345,1.5741;1.0238,3.0543,-2.0836;1.4401,4.4766,-1.1139;-.1739,4.3304,-1.8264;-1.3399,4.5678,.4788;.2706,4.8423,1.1609;-.7723,3.5831,1.835;-1.5492,1.3139,1.6382;4.9944,.8898,1.278;2.4196,-1.0363,1.094;6.1687,-.7837,-1.0157;6.0722,-3.2115,-1.4423;4.1115,-4.5484,-.6622;1.2511,-2.226,-1.4566;.1113,-4.0801,2.2419;-1.1042,-1.6148,-1.882;-2.2666,-3.4668,1.8146;-2.8755,-2.2297,-.2513; oldchk=/home/valentin/Almacen/Insecticides/G3/Deltamethrin-trans/gaussian/octan #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Deltamethrin-trans/ CONF5 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 79 79 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 24.5000000 24.5000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1487 A 1315 A 1315 1949 1487 126 126 3665.0036803044 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 -0.0615102508 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.221736 0.000000 6.823019 7.422394 0.000000 5.473949 7.002801 2.261639 0.000000 7.317160 7.496002 5.026866 5.087192 0.000000 8.810567 10.283454 3.427024 3.444568 7.078361 0.000000 4.387485 5.330477 3.590229 3.184532 7.050051 5.632610 0.000000 3.281557 4.269651 3.730151 2.993552 5.985602 6.119667 1.514918 0.000000 4.792096 5.394119 2.329107 2.409468 5.655351 5.048859 1.534724 1.525231 0.000000 4.869078 6.491283 4.096058 3.156104 7.805641 5.122168 1.515037 2.592138 2.642004 0.000000 5.059320 5.321081 4.515247 4.616431 8.110091 6.701955 1.516320 2.619085 2.585189 2.538012 0.000000 2.873455 2.848540 4.744208 4.318140 6.166365 7.484795 2.614061 1.475580 2.580507 3.874262 3.043201 0.000000 5.571909 6.565659 1.370369 1.208967 5.067725 3.754458 2.619313 2.583372 1.472798 3.055278 3.860085 3.799315 0.000000 1.912214 1.915124 5.964204 5.241467 6.679435 8.553108 3.680265 2.500468 3.834835 4.712328 4.049126 1.331492 4.929029 0.000000 7.861775 8.658935 1.439238 2.711833 4.929066 2.623320 4.875051 4.961491 3.681224 5.107050 5.886423 6.027954 2.411693 7.175158 0.000000 7.857617 8.684577 2.481087 3.037357 3.674464 3.527822 5.674513 5.361014 4.345974 5.978628 6.822902 6.288263 3.061318 7.278589 1.527047 0.000000 8.271947 9.490133 2.399624 2.826126 6.074433 1.151697 5.127664 5.460389 4.285794 4.920129 6.204716 6.733623 2.935221 7.842322 1.472846 2.504523 0.000000 7.188122 7.718420 2.812854 3.281320 2.410619 4.778369 5.576539 4.940967 4.125887 6.158378 6.685408 5.596131 3.155587 6.488762 2.518649 1.391284 3.716030 0.000000 8.849899 9.895606 3.761433 3.960413 4.160268 3.653113 6.876265 6.566844 5.637437 6.986033 8.092114 7.545313 4.266372 8.458711 2.540528 1.396781 2.933477 2.415630 0.000000 7.595957 8.123953 4.195652 4.301239 1.385886 5.823590 6.694433 5.848248 5.280833 7.265975 7.845985 6.344817 4.381813 7.035988 3.799035 2.402733 4.851764 1.392174 2.774558 0.000000 9.198667 10.214757 4.883993 4.859728 3.653326 4.964762 7.819452 7.282999 6.535136 7.996227 9.078702 8.119649 5.248545 8.890981 3.817845 2.412671 4.298513 2.784656 1.393380 2.395756 0.000000 8.619343 9.402787 5.070994 5.009754 2.382358 5.921507 7.747453 6.975448 6.393179 8.126445 8.978222 7.593495 5.305561 8.250078 4.323746 2.797181 5.106238 2.424932 2.422297 1.389685 1.393891 0.000000 6.055941 6.210934 5.062189 4.810202 1.389762 7.395943 6.350613 5.104761 5.088332 7.185303 7.388308 5.099778 4.782605 5.446672 5.308605 4.278635 6.410748 2.955551 4.992530 2.388401 4.675754 3.501597 0.000000 5.029281 5.841926 4.869014 4.017983 2.439255 6.915746 5.647232 4.343045 4.581068 6.297765 6.838350 4.524015 4.245762 4.771818 5.188325 4.277525 6.051453 3.187260 4.979022 2.882218 4.798600 3.844168 1.395349 0.000000 6.141407 5.626287 5.876892 5.838223 2.368131 8.553276 6.805562 5.491492 5.603631 7.836981 7.631299 5.103999 5.620399 5.297025 6.318887 5.429525 7.522739 4.050685 6.244880 3.582894 5.942314 4.716013 1.392850 2.426698 0.000000 3.840886 4.738412 5.544447 4.487358 3.693360 7.720532 5.418116 3.956913 4.640364 6.119641 6.516228 3.846272 4.680366 3.747910 6.124466 5.437790 6.913043 4.393781 6.236882 4.253915 6.149011 5.233251 2.403100 1.393530 2.788587 0.000000 5.207446 4.475680 6.446432 6.164366 3.649552 9.210069 6.613857 5.188720 5.650922 7.688910 7.343615 4.515054 5.952155 4.397318 7.105329 6.381085 8.227007 5.054543 7.283294 4.755953 7.073604 5.900643 2.405135 2.793951 1.394140 2.410035 0.000000 3.953365 3.924874 6.301156 5.574153 4.169902 8.838847 5.939460 4.436893 5.198298 6.867059 6.785455 3.841473 5.534078 3.510206 7.024139 6.389894 7.959439 5.201403 7.285522 5.030972 7.167461 6.121078 2.782275 2.422840 2.420485 1.394244 1.394888 0.000000 2.911217 4.659299 4.019077 2.646051 5.815611 5.960067 2.194519 1.083826 2.203867 2.687377 3.508275 2.179007 2.702922 2.772263 5.035452 5.250135 5.385980 4.869400 6.310847 5.636954 6.935428 6.642334 4.909903 3.904861 5.468891 3.479416 5.167926 4.221935 0.000000 5.377650 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8.187356 8.966895 9.054839 7.910386 6.942806 8.486999 6.574341 8.182136 7.249599 3.112284 4.343707 1.768863 1.770276 0.000000 4.791782 5.180535 5.521255 5.327501 8.883295 7.509921 2.151414 3.070683 3.467129 2.815110 1.094746 3.297223 4.729131 3.992923 6.867778 7.755099 7.097019 7.586228 8.993363 8.684241 9.943531 9.812140 8.049907 7.396889 8.238644 6.895008 7.790008 7.107018 3.821180 3.677495 3.800505 3.205250 2.594190 0.000000 6.101020 6.377909 4.545644 4.923942 8.669797 6.436540 2.151591 3.501568 3.078910 2.761007 1.094129 4.080616 4.123415 5.136101 5.842254 6.971210 6.031795 7.017070 8.205314 8.272415 9.305159 9.344286 8.084260 7.584726 8.397803 7.400722 8.231530 7.738698 4.328979 3.093375 3.780338 2.583841 3.063190 1.770369 0.000000 5.191000 4.795966 4.613358 5.031485 7.838037 7.236652 2.184220 2.802365 2.709972 3.494911 1.091445 2.767740 4.119992 3.821161 6.043899 6.895203 6.597341 6.589693 8.235343 7.710803 9.156322 8.933655 7.097313 6.721890 7.166719 6.389619 6.858219 6.462552 3.843860 2.408436 4.343005 3.793360 3.784485 1.769483 1.768506 0.000000 3.854388 2.901346 4.727916 4.812598 6.209261 7.766280 3.002935 2.196761 2.740469 4.448786 3.051966 1.085207 4.057138 2.062362 6.072276 6.394560 6.931438 5.646205 7.725098 6.444492 8.324049 7.766114 5.226988 4.931245 5.055156 4.399475 4.542686 4.187260 3.090666 2.468673 4.847898 5.149145 4.795249 3.460674 3.998683 2.406650 0.000000 8.738729 9.256308 1.994963 3.751686 5.388974 3.087718 5.521119 5.717861 4.316384 5.847531 6.328794 6.679868 3.257036 7.888429 1.093606 2.149380 2.065449 3.059903 2.980317 4.291859 4.230016 4.777201 5.908311 5.993389 6.808188 6.963858 7.675778 7.749505 5.932955 4.248243 5.634794 5.587414 6.941541 7.368130 6.160368 6.388980 6.567208 0.000000 6.565405 6.805674 2.457898 3.179611 2.632979 5.155764 4.879160 4.194236 3.371090 5.680547 5.868524 4.702412 2.729607 5.653426 2.732832 2.162521 4.048663 1.081951 3.405525 2.139571 3.866323 3.394789 2.772974 3.044101 3.614544 4.027691 4.476088 4.654043 4.305223 3.300668 5.364562 6.018850 6.637417 6.776286 6.259449 5.663625 4.644432 3.220793 0.000000 9.510929 10.704391 4.129272 4.329067 5.244081 3.082415 7.242647 7.126755 6.125991 7.170473 8.442209 8.224622 4.692286 9.182814 2.752873 2.160365 2.642508 3.401123 1.084001 3.858401 2.147948 3.400037 6.049586 5.945631 7.308000 7.150392 8.312804 8.249462 6.863614 6.458449 6.506971 7.073905 8.187724 9.340848 8.436672 8.681828 8.426736 3.072609 4.309393 0.000000 10.082889 11.224528 5.851255 5.728023 4.526631 5.433593 8.776557 8.269555 7.542868 8.846024 10.064397 9.143699 6.211347 9.881631 4.685755 3.393894 4.946335 3.868615 2.147305 3.379538 1.083965 2.147603 5.584680 5.679222 6.847588 7.016974 7.987137 8.066415 7.861189 7.854556 8.071994 8.981664 9.799961 10.915403 10.261474 10.185983 9.383672 5.038069 4.950273 2.466872 0.000000 9.104578 9.856660 6.117142 5.941808 2.596083 6.932982 8.645013 7.763990 7.306205 9.040102 9.884678 8.278252 6.283494 8.813999 5.406817 3.880249 6.161552 3.399400 3.412058 2.142841 2.167947 1.083361 3.732888 4.170699 4.837966 5.517262 6.034849 6.325883 7.378294 7.502896 8.327974 9.422883 9.927301 10.682888 10.308289 9.808632 8.467668 5.841026 4.275660 4.304638 2.497969 0.000000 5.366738 6.618364 4.581076 3.446117 2.698746 6.138833 5.613087 4.466058 4.576820 6.027607 6.942358 4.970548 3.934853 5.320915 4.688100 3.714655 5.364353 2.895743 4.245981 2.636199 4.092080 3.346274 2.157169 1.082844 3.407581 2.155377 3.876795 3.404901 3.874923 5.081594 5.322270 6.714026 6.719587 7.524254 7.600862 6.976737 5.472666 5.585560 3.047295 5.143716 4.920773 3.769158 0.000000 7.136287 6.292974 6.328294 6.599429 2.563864 9.073141 7.553789 6.322328 6.274127 8.651389 8.279932 5.888043 6.278492 6.147703 6.696411 5.781027 7.996470 4.394632 6.554326 3.850453 6.185786 4.921431 2.142605 3.400445 1.083897 3.872305 2.166667 3.410707 6.402558 5.999429 8.393020 9.286808 9.347069 8.944302 8.989064 7.724740 5.675949 7.033768 3.988804 7.626996 7.061114 4.965350 4.291320 0.000000 3.171259 4.809845 5.780511 4.343638 4.574096 7.644843 5.191826 3.770863 4.677506 5.684403 6.366678 3.825800 4.722527 3.582425 6.379421 5.807836 6.963074 4.957338 6.554956 4.927669 6.548882 5.788832 3.382750 2.141432 3.872277 1.083710 3.394863 2.153513 3.062467 5.264265 5.135197 6.646013 6.017814 6.622249 7.269383 6.398891 4.600835 7.311057 4.648448 7.371324 7.364927 6.107123 2.470171 4.955942 0.000000 5.662544 4.333668 7.255971 7.118516 4.512406 10.166164 7.248197 5.852596 6.353401 8.418495 7.803628 4.955637 6.809069 4.714037 7.987018 7.320278 9.159902 5.974358 8.257050 5.687779 8.042994 6.839023 3.386501 3.878443 2.146219 3.395174 1.084504 2.154227 5.946929 6.160850 8.279397 9.241982 8.856195 8.197447 8.712401 7.206602 4.837407 8.484674 5.327909 9.293246 8.955823 6.927074 4.961284 2.492557 4.294905 0.000000 3.407833 3.249010 7.024743 6.191030 5.252752 9.560653 6.121142 4.622881 5.623557 7.040863 6.845984 3.813626 6.148894 3.120969 7.857428 7.332906 8.728074 6.193682 8.259241 6.093116 8.188037 7.174058 3.865312 3.403482 3.401515 2.153846 2.153489 1.083039 4.421485 5.816035 6.817878 8.021459 7.267360 7.006949 7.867995 6.524212 4.229201 8.602607 5.592081 9.190925 9.079771 7.373125 4.298991 4.308158 2.484961 2.483743 0.000000 C22H19Br2NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 486.0482999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nBr0Br0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.3547,-.3894,1.7784;-4.4239,.6751,-1.0682;2.6004,-1.7141,-1.277;1.902,-1.6181,.872;2.591,3.2449,-.4534;4.87,-3.3573,.6961;-.6365,-3.023,-.4409;-.9329,-1.5797,-.0889;.3084,-1.909,-.9117;-.2179,-3.9487,.683;-1.4428,-3.7086,-1.5268;-2.0288,-.8299,-.7325;1.6372,-1.73,-.3023;-3.0706,-.2826,-.1095;3.9632,-1.4697,-.884;4.2004,-.057,-.3551;4.4446,-2.5196,.0299;3.2785,.9427,-.6494;5.3582,.2479,.3643;3.4994,2.2345,-.1798;5.5816,1.5553,.791;4.6485,2.5578,.5316;1.2491,3.0347,-.1593;.8362,2.2557,.9222;.3225,3.6943,-.9633;-.5262,2.142,1.1921;-1.0367,3.5745,-.6775;-1.4664,2.7979,.3986;-.7266,-1.3228,.9436;.2728,-1.6918,-1.9718;.3257,-3.4305,1.473;.4181,-4.7523,.2979;-1.1082,-4.4062,1.1254;-2.3826,-4.0861,-1.1113;-.8839,-4.5604,-1.9256;-1.6831,-3.0432,-2.358;-1.9908,-.7197,-1.8114;4.5172,-1.5996,-1.8179;2.38,.7331,-1.2145;6.0817,-.5247,.5982;6.4802,1.791,1.3495;4.7933,3.5728,.8816;1.5634,1.7454,1.5413;.6744,4.2916,-1.7966;-.8486,1.5373,2.0317;-1.7602,4.0854,-1.3034;-2.5236,2.7036,.6141; 0.1876108 0.0851003 0.0672317 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 1315 RedAO= T EigKep= 1.22D-06 NBF= 1315 NBsUse= 1309 1.00D-06 EigRej= 9.78D-07 NBFU= 1309 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1436 1427 1427 1432 1436 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -6278.81750178343 -6278.89713375133 -0.079631967907 -6278.89699336642 0.000140384911 -6278.89747889410 -0.000485527678 -6278.89758109279 -0.000102198686 -6278.89758793652 -0.000006843731 -6278.89758892872 -0.000000992206 -6278.89758897985 -0.000000051125 -6278.89758899866 -0.000000018810 -6278.89758899934 -0.000000000684 -6278.89758899934 0.000000000000 -6278.89758899982 -0.000000000482 -6278.89758900 12 6.267501309881e+03 -2.226620709842e+04 6.054868140100e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4242261460 LenY= 4240048804 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 Br Br O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.051601 -0.041771 -0.615080 -0.727550 -0.825087 -1.178362 0.427423 -0.103069 -0.314904 -0.546220 -0.510520 -0.100749 0.592117 0.065496 0.696628 0.773781 0.773945 -0.381615 -0.383235 0.414513 -0.147728 -0.448950 0.360960 -0.433667 -0.239999 0.412135 -0.211107 -0.286983 0.165351 0.137422 0.171871 0.156203 0.153131 0.158993 0.153360 0.157643 0.176237 0.189561 0.171994 0.161238 0.154954 0.165325 0.174067 0.158097 0.139601 0.151098 0.135055 -0.00000 -0.8760 0.3091 -4.7070 4.7978 -194.3541 -198.6199 -184.4585 18.8772 -7.0672 10.8577 -1.8766 -6.1424 8.0190 18.8772 -7.0672 10.8577 -169.2299 14.3759 9.6328 -173.9047 108.3412 -27.0323 -89.6376 4.9039 -36.5790 59.0888 -11242.6995 -6067.2390 -1254.6475 456.1901 -80.8826 284.9623 -16.2284 -99.1157 -41.7475 -3221.0432 -2092.3245 -1188.9842 247.0430 -59.0078 5.6242 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-330 VALENTIN 2023-05-11T00:00:00.000 0 Single Point Deltamethrin-trans/ CONF5 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-6278.897589 RMSD=4.134e-09 Dipole=-0.2420734,0.1961849,1.8617001 Quadrupole=-5.8358745,2.9167221,2.9191524,-12.030425,9.1359965,8.0732497 PG=C01 [X(C22H19Br2N1O3)] 0 -3.1781693988 0.7832448809 -1.814485461 0 -4.2450880326 0.3383599937 1.1927299787 0 3.1033587174 1.3058861141 0.7975717437 0 2.2631933534 1.0638542711 -1.2882267862 0 2.1015008271 -3.6190167362 0.6927058261 0 5.5121522595 2.1931076923 -1.4729012409 0 0.1264628083 3.1025225989 -0.096816955 0 -0.4601068481 1.7119038103 -0.2275559228 0 0.8712466803 1.8972921565 0.4931780844 0 0.6400618638 3.7697358502 -1.3563330666 0 -0.4640068829 4.0715609479 0.9089346177 0 -1.6346873355 1.2847041701 0.5567896847 0 2.1002384617 1.3809827064 -0.1330309003 0 -2.799045799 0.8749835701 0.0575216013 0 4.3671256753 0.7482545563 0.3934109537 0 4.2978483127 -0.7411580728 0.0636784249 0 4.9792765394 1.551770779 -0.6784601052 0 3.2240336573 -1.4917845865 0.5318166818 0 5.3283824095 -1.3606903662 -0.6470801469 0 3.1654559136 -2.8526252542 0.2440149199 0 5.2721520623 -2.7315149753 -0.8903612478 0 4.184538945 -3.4873273484 -0.4558755868 0 0.8076919358 -3.1901378174 0.4214849599 0 0.4815502705 -2.4962161922 -0.7443202747 0 -0.1736216125 -3.5417156116 1.3453072799 0 -0.8490485859 -2.1538420081 -0.9771535742 0 -1.5009822538 -3.1960699086 1.0957703065 0 -1.8437358972 -2.5005491795 -0.0637488122 0 -0.372767516 1.2842823181 -1.2196198377 0 0.8630904716 1.8344548412 1.5740676422 0 1.0238285926 3.0543328547 -2.0836365379 0 1.4401218947 4.4766290331 -1.113935585 0 -0.1738541437 4.3303614603 -1.8263719856 0 -1.3399034078 4.5677965412 0.4787911558 0 0.2705747758 4.8423026375 1.1608559843 0 -0.7723173436 3.583142286 1.8350256289 0 -1.5492118281 1.3138531006 1.6382322722 0 4.9943841858 0.8898308881 1.2779877698 0 2.4195752819 -1.036304418 1.0939578313 0 6.1687321255 -0.7836691397 -1.0157498557 0 6.072150948 -3.2114644479 -1.4422936648 0 4.1115275881 -4.5483501659 -0.6622033495 0 1.2510902413 -2.225982154 -1.4565937839 0 0.1112906369 -4.0801039977 2.2418537041 0 -1.1041696627 -1.6148465517 -1.8820424875 0 -2.2665618348 -3.4668173083 1.8146122421 0 -2.8754681108 -2.2297321382 -0.2512615472