Gaussian 16 GINC-BELVIS8 VALENTIN Optimization Deltamethrin CONF88 water EM64L-G16RevC.01 11-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 47 47 126 126 782 (5D, 7F) 6-311+G(d,p) 135 135 C1[X(C22H19Br2NO3)] C1[X(C22H19Br2NO3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 486.0482999999997 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nBr0Br0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.1623,-1.1298,.774;-.4874,-2.6834,.1442;-1.001,1.5307,.5631;-2.5988,3.0279,.9593;3.6562,-.6584,.6246;.6492,4.0332,2.1551;-1.8594,1.8383,-2.3869;-2.369,.55,-1.8396;-2.6532,1.8394,-1.0868;-.3789,2.1274,-2.3951;-2.584,2.428,-3.5722;-1.4476,-.5116,-1.3744;-2.1026,2.2015,.2289;-1.6689,-1.3141,-.343;-.4831,1.6903,1.8739;.5294,.594,2.0793;.1334,3.0143,2.0167;1.6414,.5321,1.2455;.3162,-.3644,3.0557;2.5313,-.5202,1.3874;1.234,-1.3969,3.2031;2.3341,-1.4852,2.3709;3.7558,-.0207,-.5905;4.8838,.7518,-.8165;2.7972,-.1905,-1.5815;5.0555,1.3603,-2.0526;2.9733,.4349,-2.8068;4.1004,1.2105,-3.048;-3.2606,.1562,-2.3215;-3.6688,2.2031,-1.1868;.1813,1.6291,-1.6069;-.1985,3.2,-2.3062;.0447,1.8023,-3.347;-3.6474,2.1883,-3.5582;-2.1664,2.04,-4.5027;-2.4838,3.5142,-3.5886;-.5492,-.6736,-1.9616;-1.2766,1.6149,2.6238;1.8033,1.3,.4984;-.5572,-.3117,3.6922;1.0789,-2.1506,3.9629;3.0406,-2.2986,2.4763;5.6239,.8703,-.0353;1.9221,-.8041,-1.4058;5.9384,1.9593,-2.2318;2.225,.3083,-3.5781;4.2341,1.6918,-4.0074; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/valentin/opt-b3lyp-pople.com-5086632/Gau-2565.inp" -scrdir="/temporal/valentin/opt-b3lyp-pople.com-5086632/" chk=/home/valentin/Almacen/Insecticides/G3/Deltamethrin/gaussian/water/CONF88/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization Deltamethrin CONF88 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 79 79 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 3 3 4 5 5 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 15 15 15 16 16 18 18 19 19 20 21 21 22 23 23 24 24 25 25 26 26 27 27 28 14 14 13 15 13 20 23 17 8 9 10 11 9 12 29 13 30 31 32 33 34 35 36 14 37 16 17 38 18 19 20 39 21 40 22 22 41 42 24 25 26 43 27 44 28 45 28 46 47 1.874 1.873 1.3323 1.4184 1.2094 1.3662 1.3759 1.1504 1.4896 1.5232 1.5085 1.5092 1.5199 1.4806 1.0874 1.4715 1.0834 1.0878 1.0913 1.0915 1.0902 1.0913 1.0909 1.3254 1.0855 1.5064 1.4674 1.0944 1.3912 1.3847 1.3854 1.0836 1.3893 1.082 1.3919 1.3821 1.0814 1.0826 1.3857 1.3893 1.3885 1.0826 1.3868 1.0831 1.3876 1.0819 1.3893 1.0821 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 47 118.4918 120.3835 120.2345 117.5354 121.062 114.8219 113.0781 121.5116 115.5194 124.6852 111.9232 112.9475 124.6315 114.2047 125.5626 114.4826 110.5298 114.4334 110.5016 109.1805 107.8233 107.1932 107.4376 111.8614 110.3047 110.9063 107.8155 107.9803 107.8222 125.0799 116.8796 117.9533 122.129 114.1908 123.6788 114.802 122.5013 122.6687 106.8321 110.1762 111.1446 111.1571 110.106 107.4621 119.2038 119.7602 120.987 119.0691 120.0754 120.8555 119.1739 120.3576 120.4678 123.2691 116.1722 120.5252 120.6246 119.8499 119.5152 119.5971 119.8141 120.5886 117.4702 121.5638 120.898 119.3495 119.992 120.6571 119.1758 120.7327 120.0915 120.4142 119.4053 120.179 120.5434 119.2849 120.1707 119.6122 120.2099 120.1776 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 -1 -2 178.5045 estimate D2E/DX2|estimate D2E/DX2 178.1405 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 6.9307 -172.6494 166.5659 -72.577 46.4283 -20.9864 161.1129 128.0431 -54.9315 -4.0523 -147.1295 140.5859 -2.4913 4.4091 145.4645 -137.1064 3.949 -28.0019 -149.9265 92.1168 43.7789 -78.1457 163.8976 -174.0965 63.9789 -53.9778 31.6335 -88.3634 152.2513 -36.7007 -156.6976 83.9171 178.7106 58.7137 -60.6715 -2.5043 -145.5628 139.6471 -3.4114 144.258 -39.2179 70.0127 -113.4633 -71.8082 104.7159 -53.1592 127.2681 20.325 -159.2477 164.5887 -14.9839 -4.623 177.4035 178.8869 0.9134 60.7459 -116.7334 -59.4843 123.0365 -178.4521 4.0687 -176.3736 3.672 1.0737 -178.8807 177.7349 -1.9663 0.3016 -179.3996 -179.3398 -1.527 0.6142 178.427 -1.2482 179.9277 178.4526 -0.3715 178.567 -1.5864 0.6046 -179.5488 0.8021 -179.0433 179.6301 -0.2153 176.9197 -2.6591 -0.1266 -179.7055 -177.51 2.3756 -0.5858 179.2998 0.7512 -179.6781 -179.6728 -0.1021 0.6839 -179.662 -179.2024 0.4517 -0.6545 179.5697 179.7782 0.0024 -0.0709 179.705 -179.7219 0.0539 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3909.4060449605 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= 1.17D-06 NBF= 782 NBsUse= 780 1.00D-06 EigRej= 7.47D-07 NBFU= 780 Berny optimization. local minimum Step number 34 out of a maximum of 250 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00110 0.00145 0.00234 0.00541 0.00621 0.01067 0.01595 0.01770 0.01879 0.01969 0.02121 0.02198 0.02206 0.02233 0.02239 0.02244 0.02248 0.02251 0.02252 0.02254 0.02261 0.02264 0.02266 0.02288 0.02295 0.02333 0.02378 0.02440 0.02634 0.03279 0.03607 0.03794 0.03931 0.04630 0.04908 0.05480 0.05664 0.05862 0.05934 0.05976 0.07037 0.08131 0.09000 0.09304 0.09774 0.10569 0.11968 0.13418 0.14217 0.15584 0.15833 0.15915 0.15979 0.15991 0.15996 0.16001 0.16002 0.16006 0.16008 0.16013 0.16025 0.16047 0.16059 0.16092 0.16208 0.17378 0.18992 0.19623 0.19680 0.20140 0.21232 0.21862 0.21995 0.22068 0.22795 0.23274 0.23486 0.23709 0.24473 0.24565 0.24855 0.25085 0.25183 0.25780 0.26069 0.28119 0.29574 0.31199 0.31596 0.31665 0.32486 0.34055 0.34395 0.34630 0.34679 0.34694 0.34716 0.34798 0.34805 0.35123 0.35369 0.35491 0.35567 0.35623 0.35662 0.35685 0.35689 0.35749 0.35768 0.35776 0.35804 0.35846 0.36335 0.38889 0.41720 0.43092 0.43251 0.43363 0.45782 0.45982 0.47258 0.47543 0.47705 0.47771 0.47799 0.48413 0.49267 0.50778 0.57743 0.61219 0.62453 0.71789 0.99103 1.33997 1.47297 -5.36613514e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 3.61352 3.60954 2.55073 2.72706 2.30554 2.62203 2.64735 2.18117 2.83009 2.91421 2.86498 2.86785 2.91567 2.80844 2.05373 2.78085 2.04517 2.05476 2.06676 2.06600 2.06441 2.06825 2.06742 2.51114 2.05072 2.86237 2.78219 2.06334 2.63864 2.62929 2.62475 2.04342 2.64014 2.04749 2.63846 2.62605 2.04779 2.04725 2.62509 2.62987 2.63842 2.04723 2.63281 2.04609 2.63603 2.04835 2.63818 2.04817 2.04794 2.07018 2.05199 2.10135 2.04907 2.10792 1.99832 1.97669 2.13141 2.02391 2.14841 1.94347 1.98086 2.18346 2.00521 2.17129 2.00822 1.92725 1.98018 1.91998 1.90435 1.88901 1.88334 1.88439 1.95084 1.91619 1.92769 1.88919 1.89202 1.88630 2.17792 2.05459 2.05062 2.13268 1.98512 2.16533 2.00615 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0.00025 0.00027 -0.00006 -0.00011 0.00000 -0.00006 -0.00016 -0.00021 -0.00016 -0.00020 -0.00012 -0.00017 -0.00006 -0.00007 -0.00002 -0.00002 0.00004 0.00005 -0.00000 0.00000 0.00007 0.00003 0.00007 0.00003 0.00001 0.00002 0.00001 0.00001 -0.00006 -0.00005 -0.00002 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00003 0.00002 0.00001 0.00003 0.00003 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00003 0.00002 3.61351 3.60952 2.55072 2.72703 2.30555 2.62204 2.64735 2.18117 2.83009 2.91419 2.86498 2.86784 2.91566 2.80846 2.05373 2.78085 2.04517 2.05476 2.06676 2.06600 2.06441 2.06824 2.06742 2.51113 2.05073 2.86239 2.78220 2.06334 2.63863 2.62930 2.62476 2.04342 2.64012 2.04749 2.63844 2.62606 2.04779 2.04725 2.62510 2.62986 2.63841 2.04723 2.63282 2.04609 2.63603 2.04835 2.63817 2.04817 2.04794 2.07015 2.05201 2.10135 2.04908 2.10793 1.99830 1.97669 2.13139 2.02392 2.14841 1.94348 1.98086 2.18350 2.00523 2.17129 2.00824 1.92720 1.98017 1.91998 1.90434 1.88901 1.88336 1.88439 1.95084 1.91620 1.92768 1.88919 1.89202 1.88630 2.17794 2.05459 2.05060 2.13268 1.98514 2.16531 2.00611 2.13901 2.13736 1.86778 1.91035 1.92091 1.94817 1.93529 1.88158 2.07371 2.09891 2.11047 2.07846 2.09810 2.10646 2.07915 2.09894 2.10508 2.13822 2.03597 2.10884 2.10627 2.09090 2.08585 2.08282 2.08262 2.11763 2.07856 2.08241 2.12180 2.07529 2.08752 2.12034 2.07843 2.08645 2.11829 2.09979 2.08618 2.09720 2.09760 2.08693 2.09865 2.09344 2.09501 2.09474 3.12572 3.12521 0.06278 -3.06822 2.85687 -1.31243 0.75248 -0.32328 2.83660 1.82010 -1.35186 -0.03843 -2.58695 2.49338 -0.05513 0.03507 2.52708 -2.42454 0.06746 -0.52726 -2.64601 1.57301 0.73344 -1.38531 2.83371 -3.08243 1.08201 -0.98216 0.56760 -1.52910 2.67566 -0.63043 -2.72713 1.47763 3.14155 1.04486 -1.03357 -0.03327 -2.51021 2.40974 -0.06720 2.57953 -0.57378 1.28792 -1.86539 -1.14197 1.98791 -0.82247 2.32995 0.44172 -2.68905 2.94458 -0.18619 -0.05027 3.13364 3.10301 0.00374 0.85982 -2.26731 -1.22994 1.92611 2.95502 -0.17211 -3.11141 0.01113 0.01562 3.13816 3.13321 -0.00196 0.00639 -3.12878 3.13286 -0.02777 0.01042 3.13298 -0.01676 -3.13913 3.11839 -0.00397 3.14130 -0.01645 0.01766 -3.14009 0.00493 -3.12017 3.12734 0.00225 3.11338 -0.03676 0.00287 3.13591 -3.11753 0.03081 -0.00709 3.14125 0.00410 3.13905 -3.12877 0.00618 0.00434 -3.13359 3.13906 0.00113 -0.00676 3.13276 3.14152 -0.00215 0.00248 -3.13705 3.14039 0.00086 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000004 0.000955 0.000220 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.940466e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 3 3 4 5 5 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 15 15 15 16 16 18 18 19 19 20 21 21 22 23 23 24 24 25 25 26 26 27 27 28 14 14 13 15 13 20 23 17 8 9 10 11 9 12 29 13 30 31 32 33 34 35 36 14 37 16 17 38 18 19 20 39 21 40 22 22 41 42 24 25 26 43 27 44 28 45 28 46 47 1.9122 1.9101 1.3498 1.4431 1.22 1.3875 1.4009 1.1542 1.4976 1.5421 1.5161 1.5176 1.5429 1.4862 1.0868 1.4716 1.0823 1.0873 1.0937 1.0933 1.0924 1.0945 1.094 1.3288 1.0852 1.5147 1.4723 1.0919 1.3963 1.3914 1.389 1.0813 1.3971 1.0835 1.3962 1.3896 1.0836 1.0834 1.3891 1.3917 1.3962 1.0833 1.3932 1.0827 1.3949 1.0839 1.3961 1.0838 1.0837 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 13 20 8 8 9 9 10 7 7 9 9 12 7 7 8 8 13 7 7 7 31 31 32 7 7 7 34 34 35 8 8 14 3 3 4 1 1 2 3 3 3 16 16 17 15 15 18 16 16 20 16 16 21 5 5 18 19 19 22 20 20 21 5 5 24 23 23 26 23 23 27 24 24 28 25 25 28 26 26 27 3 5 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 15 23 10 11 10 11 11 12 29 12 29 29 13 30 13 30 30 31 32 33 32 33 33 34 35 36 35 36 36 14 37 37 4 9 9 2 12 12 16 17 38 17 38 38 18 19 19 20 39 39 21 40 40 18 22 22 22 41 41 21 42 42 24 25 25 26 43 43 27 44 44 28 45 45 28 46 46 27 47 47 118.6127 117.5706 120.3988 117.4031 120.7748 114.4951 113.2558 122.1206 115.9614 123.0946 111.3528 113.4951 125.103 114.8902 124.4056 115.0627 110.4235 113.4558 110.0066 109.1112 108.2322 107.9076 107.9679 111.7751 109.7897 110.4487 108.2423 108.4047 108.0768 124.7856 117.7195 117.4917 122.1936 113.739 124.0644 114.9438 122.556 122.4599 107.0134 109.4565 110.0592 111.6215 110.8849 107.808 118.8141 120.2596 120.921 119.0871 120.2123 120.6914 119.1267 120.2606 120.6116 122.5111 116.6528 120.8277 120.6804 119.7993 119.5113 119.337 119.3249 121.3314 119.0951 119.3113 121.57 118.905 119.607 121.486 119.0857 119.5437 121.3695 120.3093 119.5286 120.161 120.1831 119.573 120.2437 119.9451 120.0354 120.0194 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 -1 179.0939 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 15 15 13 13 13 23 23 20 20 10 10 11 11 10 10 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 12 12 29 29 7 7 9 9 29 29 7 7 8 8 30 30 8 8 37 37 3 3 17 17 38 38 15 15 19 19 15 15 18 18 16 16 39 39 16 16 40 40 5 5 18 18 19 19 41 41 5 5 25 25 5 5 24 24 23 23 43 43 23 23 44 44 24 24 45 45 25 25 46 3 3 3 3 3 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 13 13 15 15 15 20 20 23 23 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 4 9 16 17 38 18 22 24 25 12 29 12 29 13 30 13 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 13 30 13 30 14 37 14 37 14 37 3 4 3 4 3 4 1 2 1 2 18 19 18 19 18 19 20 39 20 39 21 40 21 40 5 22 5 22 22 41 22 41 21 42 21 42 20 42 20 42 26 43 26 43 27 44 27 44 28 45 28 45 28 46 28 46 27 47 27 47 26 47 26 3.587 -175.8073 163.7034 -75.1809 43.1321 -18.5118 162.5337 104.273 -77.465 -2.2022 -148.2219 142.8591 -3.1606 2.0095 144.7908 -138.9166 3.8647 -30.2191 -151.6141 90.1173 42.0135 -79.3815 162.3499 -176.6185 61.9865 -56.2821 32.5217 -87.6096 153.3053 -36.1206 -156.2518 84.6631 179.9978 59.8666 -59.2185 -1.9019 -143.8243 138.0714 -3.851 147.8103 -32.8576 73.8057 -106.8622 -65.4151 113.917 -47.1392 133.4796 25.2913 -154.0899 168.6978 -10.6834 -2.8771 179.5508 177.7894 0.2173 49.2733 -129.8956 -70.4611 110.37 169.3172 -9.8516 -178.2669 0.6414 0.8963 179.8046 179.5176 -0.1152 0.3665 -179.2663 179.4955 -1.5927 0.5926 179.5044 -0.9613 -179.8598 178.6702 -0.2284 179.9865 -0.9397 1.0132 -179.913 0.2824 -178.7722 179.1841 0.1295 178.385 -2.1046 0.1638 179.6742 -178.6234 1.7634 -0.4059 179.9809 0.2355 179.855 -179.2653 0.3542 0.2495 -179.5402 179.8554 0.0657 -0.387 179.4938 179.996 -0.1232 0.1409 -179.7398 179.9293 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0677151074 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 486.0482999999997 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7.783669 5.498943 7.861947 6.801050 7.559758 7.435845 6.797164 6.176143 6.597096 4.818671 7.178419 4.662778 7.058856 5.922036 2.394618 1.388469 2.779728 0.000000 7.274309 5.514397 5.324626 7.208024 3.665541 6.555097 5.049830 5.430331 6.048834 3.777795 5.953323 4.742590 6.172559 5.538840 5.952391 5.465488 6.163156 4.266698 6.485935 4.324178 6.519086 5.559127 2.394127 2.777028 1.386848 2.400120 0.000000 8.534088 6.811789 6.258264 8.014987 4.144651 6.851971 6.029077 6.614276 7.060597 4.618550 6.814515 6.045396 7.084910 6.853799 6.742588 6.278575 6.681422 4.994104 7.352193 5.012975 7.354579 6.304855 2.770198 2.409137 2.410748 1.387587 1.389274 0.000000 3.353512 4.672725 3.913577 4.409992 7.562191 7.096336 2.190181 1.087387 2.174070 3.492163 2.680109 2.151755 3.468248 2.934304 5.260160 5.824394 6.205506 6.074138 6.479135 6.910834 7.289389 7.484258 7.228986 8.303747 6.112681 8.407108 6.258998 7.471509 0.000000 3.899983 5.980863 3.260576 2.535858 8.070027 5.758692 2.201621 2.201932 1.083373 3.505535 2.630074 3.512627 2.111203 4.133099 4.447371 5.557100 5.037564 6.075068 6.361649 7.244538 7.501203 7.892711 7.773376 8.682778 6.906076 8.807503 7.061742 8.050379 2.375694 0.000000 4.945699 4.702285 2.473131 4.033725 4.721028 4.489033 2.194608 2.778899 2.889439 1.087816 3.485250 2.700032 2.985577 3.699066 3.544148 3.844598 3.879677 3.387051 5.072693 4.371280 5.779355 5.491522 4.066021 4.848587 3.186660 4.901904 3.265170 4.196560 3.811384 3.915195 0.000000 6.084322 6.379841 3.415176 4.056411 6.191620 4.616938 2.149266 3.457043 3.059989 1.091252 2.808731 4.025502 3.324024 5.137431 4.453438 5.153015 4.339644 4.808115 6.459063 5.910526 7.316783 7.088047 5.380841 5.834683 4.582035 5.572524 4.237562 4.794635 4.317543 3.780144 1.760927 0.000000 5.988712 5.709070 4.056605 5.199445 5.905308 5.967882 2.132743 3.109063 3.519699 1.091458 2.711455 3.387087 4.190104 4.655341 5.248672 5.580309 5.499688 5.025405 6.764821 5.830257 7.385990 6.981685 4.969368 5.561030 3.829454 5.194135 3.277002 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0.1536852 0.1230988 0.1099576 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= 799 797 798 799 799 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= 1.00D-06 NBF= 782 NBsUse= 780 1.00D-06 EigRej= 7.26D-07 NBFU= 780 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 800 799 799 799 800 MxSgAt= 47 MxSgA2= 47. 1 -9.28850236e-02 5.34590616e-02 -2.80219977e+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 -0.013365583 0.001050020 0.009167852 0.010677764 -0.010729424 0.002763476 0.005540063 -0.008703790 -0.009166582 -0.008422320 0.011512332 0.010914219 0.009263362 -0.007526055 0.004155208 0.003594417 0.007796290 0.000621779 0.003397073 0.002430410 -0.005950986 -0.000853542 -0.007747093 -0.003851439 -0.006266853 0.004983536 0.006409077 0.005261652 0.000137096 0.000740908 -0.002744874 0.001574224 -0.002991537 0.001595573 0.000025559 -0.004561911 -0.004760664 -0.002951823 -0.012188078 0.001856780 0.004898150 -0.006204934 0.004084319 0.002032300 0.011800465 -0.000594013 0.000220911 0.000333211 -0.001915679 -0.003130665 0.000959937 0.001162638 0.004378423 -0.003516412 -0.003773282 -0.000231845 0.003592307 -0.006196010 -0.000348877 0.004360003 -0.000693775 -0.003155810 0.003538188 0.002683995 -0.003829699 0.001863790 0.000551814 0.004581854 -0.007074578 0.004391649 0.000815662 0.002858835 -0.004497835 -0.003826377 -0.000411554 0.004085626 0.003087396 -0.000834715 -0.003678625 -0.000761536 -0.003646778 0.000354019 0.002107785 -0.004604538 -0.000403868 -0.000202487 0.000414259 0.000710473 0.000760817 0.001399875 -0.001095105 -0.000557752 0.001978200 -0.000304261 0.001921789 0.000251832 0.000401197 -0.000790367 -0.001569853 -0.001733578 -0.000485984 0.000448145 0.001347969 -0.001058287 -0.001577854 0.000708640 0.002301500 0.000316386 0.000738529 -0.000125230 0.000518693 -0.000606212 0.000642552 -0.002295431 -0.000295324 -0.001061068 -0.000063935 -0.001018827 0.000223947 0.000427455 -0.000278733 -0.001120136 0.000998687 0.001124158 0.000024061 -0.001164706 -0.000429582 -0.000578406 0.001438712 -0.000013198 -0.000019014 0.001812178 0.001248133 0.000903674 -0.000233134 -0.000956428 -0.000175165 -0.000819655 0.000118328 0.000706601 -0.001355069 0.013365583 0.004134518 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -6278.80338353728 -6278.80338527438 -0.000001737106 -6278.80338526023 0.000000014150 -6278.80338530147 -0.000000041238 -6278.80338530255 -0.000000001082 -6278.80338530303 -0.000000000478 -6278.80338530313 -0.000000000098 -6278.80338530337 -0.000000000240 -6278.80338530 8 6.267820511797e+03 -2.275966108163e+04 6.300903887466e+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) PT638207.100S 2023-05-11T22:59:14.000 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 0.067724 0.043101 0.203150 -0.327007 -0.007251 -0.356052 0.119738 -0.108163 -0.248549 -1.043933 -0.172576 -0.604311 0.016100 0.278442 0.232263 1.113407 -0.213432 0.623545 -0.520603 -1.428921 -0.086211 -0.310953 -0.636923 -0.019313 0.573216 -0.190564 -0.166809 -0.263676 0.212733 0.206794 0.157627 0.177883 0.172411 0.161268 0.168860 0.167894 0.222491 0.252572 0.209466 0.163563 0.167323 0.166595 0.165217 0.162087 0.168474 0.168532 0.162770 -0.00000 -482.84560 -482.84300 -62.49833 -62.49572 -56.31877 -56.31625 -56.31483 -56.31461 -56.31210 -56.31204 -19.19061 -19.17120 -19.12992 -14.33549 -10.32425 -10.29044 -10.27520 -10.24809 -10.24038 -10.23512 -10.20616 -10.20480 -10.20136 -10.19995 -10.19855 -10.18401 -10.18325 -10.18176 -10.18170 -10.18125 -10.18119 -10.18106 -10.18080 -10.17741 -10.15909 -10.15708 -8.70801 -8.70543 -6.53965 -6.53732 -6.52652 -6.52594 -6.52355 -6.52347 -2.65054 -2.64815 -2.64685 -2.64643 -2.64419 -2.64412 -2.63599 -2.63599 -2.63320 -2.63320 -1.13359 -1.08576 -1.04227 -0.93484 -0.89835 -0.87934 -0.86448 -0.86225 -0.81586 -0.78802 -0.76947 -0.76120 -0.75833 -0.75191 -0.73791 -0.72651 -0.69248 -0.67195 -0.64585 -0.62329 -0.62126 -0.61494 -0.59334 -0.57821 -0.55574 -0.54966 -0.54099 -0.51825 -0.50660 -0.50059 -0.49431 -0.48345 -0.48081 -0.47592 -0.47165 -0.46239 -0.45512 -0.44905 -0.44147 -0.43478 -0.43199 -0.42217 -0.42089 -0.41787 -0.40583 -0.39799 -0.39725 -0.38954 -0.38359 -0.38162 -0.37799 -0.37624 -0.37235 -0.36903 -0.36385 -0.36225 -0.35495 -0.34971 -0.34461 -0.33755 -0.33489 -0.32355 -0.31824 -0.30482 -0.30172 -0.29087 -0.28456 -0.27040 -0.26497 -0.25910 -0.24962 -0.24112 -0.05050 -0.04246 -0.03610 -0.02239 -0.02169 -0.01704 -0.01458 -0.00328 0.00067 0.00336 0.01049 0.01298 0.01709 0.01950 0.02770 0.03084 0.03139 0.03493 0.03607 0.04448 0.04704 0.05120 0.05368 0.05490 0.05691 0.05928 0.06619 0.06845 0.07301 0.07459 0.07726 0.08123 0.08329 0.08719 0.08791 0.09523 0.09617 0.09666 0.10130 0.10370 0.10624 0.10956 0.11333 0.11521 0.11730 0.11902 0.12073 0.12321 0.12531 0.12855 0.13259 0.13579 0.13718 0.13962 0.14252 0.14514 0.14663 0.14859 0.15195 0.15583 0.15794 0.16183 0.16233 0.16727 0.16907 0.17079 0.17292 0.17623 0.17964 0.18167 0.18383 0.18502 0.18620 0.18970 0.19346 0.19465 0.19830 0.19894 0.20075 0.20464 0.20665 0.20996 0.21142 0.21246 0.21439 0.21847 0.21952 0.22086 0.22140 0.22381 0.22630 0.23023 0.23268 0.23581 0.23709 0.23884 0.24004 0.24294 0.24379 0.24505 0.24789 0.24925 0.25163 0.25452 0.25688 0.26051 0.26106 0.26401 0.26481 0.26624 0.26964 0.27056 0.27262 0.27656 0.27924 0.28031 0.28132 0.28658 0.28870 0.29145 0.29528 0.29738 0.30032 0.30403 0.30622 0.30733 0.31050 0.31417 0.31757 0.32073 0.32551 0.32608 0.33035 0.33220 0.33667 0.34078 0.34216 0.34676 0.34929 0.35308 0.35533 0.35968 0.36136 0.36619 0.37238 0.37421 0.37731 0.38132 0.38536 0.38958 0.39234 0.39458 0.39820 0.40744 0.41131 0.41462 0.41538 0.42602 0.43425 0.43947 0.44417 0.45174 0.45486 0.46333 0.46819 0.47137 0.47801 0.48012 0.49071 0.49393 0.50098 0.50494 0.51732 0.52358 0.52942 0.53839 0.54139 0.54515 0.55647 0.55813 0.55900 0.56292 0.56713 0.57295 0.57880 0.58192 0.58485 0.58819 0.59653 0.59920 0.60682 0.61299 0.61408 0.61579 0.61831 0.62561 0.63076 0.63308 0.63785 0.63963 0.64880 0.65241 0.65494 0.66115 0.66262 0.66866 0.67301 0.67462 0.67860 0.68277 0.68619 0.68710 0.69384 0.69650 0.69727 0.70027 0.70522 0.70541 0.71055 0.71356 0.71482 0.71982 0.72248 0.72874 0.73014 0.73195 0.73712 0.74244 0.74721 0.75249 0.75524 0.75739 0.75874 0.76475 0.77111 0.77264 0.77975 0.78405 0.79084 0.79252 0.79664 0.80304 0.80583 0.80913 0.81472 0.82143 0.82341 0.82583 0.83126 0.83373 0.84208 0.84773 0.85413 0.85731 0.86021 0.86225 0.86790 0.87393 0.88124 0.89524 0.89583 0.90162 0.90674 0.91840 0.92243 0.92621 0.93390 0.93689 0.94613 0.95273 0.95568 0.96477 0.96884 0.97633 0.98045 0.99194 0.99725 1.00218 1.00962 1.01135 1.01875 1.02715 1.03288 1.04516 1.04995 1.05858 1.06088 1.06667 1.07526 1.07545 1.08964 1.09335 1.09994 1.10912 1.11031 1.12852 1.13059 1.14152 1.14613 1.15142 1.15512 1.16283 1.17289 1.17935 1.19535 1.19978 1.21215 1.22989 1.23709 1.24863 1.25599 1.26644 1.27906 1.29622 1.30286 1.30634 1.32137 1.32404 1.32973 1.35944 1.36733 1.37414 1.38208 1.38918 1.39676 1.40824 1.42858 1.44238 1.45120 1.45926 1.46611 1.47086 1.48334 1.48551 1.49551 1.50232 1.52448 1.52612 1.52718 1.53319 1.53464 1.53962 1.55376 1.55587 1.56002 1.56663 1.57595 1.58314 1.58323 1.58500 1.59242 1.59936 1.60537 1.61984 1.62517 1.63639 1.64262 1.64860 1.65354 1.66063 1.66408 1.66983 1.67766 1.68286 1.68415 1.69249 1.70190 1.70870 1.71570 1.72434 1.72888 1.74129 1.74277 1.74949 1.75327 1.76770 1.77124 1.77364 1.78613 1.78633 1.79765 1.80955 1.81641 1.82608 1.83965 1.85000 1.85476 1.85795 1.86733 1.87170 1.87963 1.88246 1.89551 1.91213 1.91680 1.92469 1.92722 1.92948 1.93459 1.94608 1.95129 1.95298 1.96184 1.96938 1.96951 1.98534 1.98869 1.99897 2.00274 2.00653 2.01053 2.01784 2.02956 2.03522 2.04225 2.05247 2.06136 2.06395 2.07137 2.07977 2.08474 2.09003 2.09873 2.09947 2.10717 2.11377 2.12172 2.12725 2.13650 2.14301 2.15824 2.17180 2.17891 2.18519 2.20365 2.20751 2.21920 2.23625 2.23757 2.24205 2.26270 2.27213 2.28062 2.30792 2.32173 2.33373 2.33986 2.34967 2.36210 2.40919 2.41848 2.42722 2.43725 2.44265 2.45035 2.45814 2.47287 2.48466 2.48671 2.49984 2.50257 2.51361 2.52764 2.53757 2.55621 2.56079 2.58051 2.58570 2.61909 2.62566 2.63726 2.64938 2.65859 2.66455 2.67154 2.68352 2.69289 2.70869 2.72581 2.73180 2.74554 2.74968 2.75220 2.75622 2.76255 2.76641 2.77791 2.77909 2.78694 2.79641 2.79733 2.79830 2.80782 2.81294 2.81596 2.82184 2.82638 2.82669 2.83163 2.83788 2.85442 2.87052 2.87927 2.88101 2.88978 2.89313 2.90886 2.91114 2.91531 2.93307 2.93756 2.94938 2.95725 2.96997 2.97739 2.98042 2.98418 2.99506 3.01105 3.01819 3.02654 3.03534 3.06576 3.07708 3.10300 3.10919 3.11813 3.12214 3.12665 3.13645 3.14224 3.15882 3.16605 3.17803 3.19364 3.21567 3.22560 3.23332 3.25414 3.27168 3.29467 3.32219 3.33480 3.35089 3.35272 3.38273 3.38538 3.40454 3.42539 3.44732 3.47448 3.52791 3.54797 3.55522 3.58306 3.60268 3.63741 3.64245 3.66810 3.67466 3.69852 3.71713 3.73609 3.80264 3.81696 3.83112 3.85628 3.86707 3.89007 3.96188 3.99091 4.00669 4.01929 4.02437 4.03608 4.08853 4.09896 4.12908 4.14865 4.15675 4.15820 4.17853 4.18587 4.18977 4.21336 4.23461 4.23690 4.24630 4.25755 4.26652 4.28298 4.31453 4.37434 4.41042 4.55304 4.56886 4.57510 4.59050 4.64703 4.83898 4.85701 5.11022 5.15143 5.16935 5.23681 5.44995 5.45720 5.65399 5.87406 5.88820 6.82859 6.85006 7.60702 7.61800 7.65747 7.68235 7.75358 7.77838 23.58560 23.62768 23.65683 23.78994 23.81107 23.87562 23.88926 23.94963 23.95765 23.96533 23.97937 23.98928 23.99974 24.02805 24.07683 24.08222 24.09384 24.09966 24.18580 24.19590 24.22227 24.34959 35.87273 48.07077 48.09150 49.94633 49.98665 50.01591 289.80107 289.81356 289.85249 289.88274 289.96898 289.995721020 .897911020 .92330 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 0.071139 0.004168 0.197663 -0.330263 -0.008397 -0.331516 -0.080458 -0.107383 -0.217760 -0.818258 -0.193606 -0.302883 -0.013611 0.027394 0.296825 1.357020 -0.427289 1.109919 -0.501990 -1.503303 -0.195140 -0.699377 -0.239241 -0.213260 0.087837 -0.054231 -0.162161 -0.214913 0.216154 0.207510 0.140943 0.174231 0.177666 0.162534 0.170910 0.170785 0.230356 0.248334 0.217954 0.163943 0.171242 0.168457 0.172482 0.162400 0.170263 0.171708 0.165203 -0.00000 1.76971793e-01 4.93284527e-01 -2.68820361e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4498 1.2538 -6.8327 6.9614 -197.0675 -167.9804 -219.8594 4.4227 3.9588 -26.7478 -2.0984 26.9887 -24.8903 4.4227 3.9588 -26.7478 -136.0901 -87.8186 -249.4265 -20.6398 5.7086 -37.0052 -45.3930 -91.2166 -46.3077 24.9228 -6371.1871 -4409.3390 -4398.9182 282.1960 327.4565 59.8056 0.0326 2.1648 -186.1177 -1715.5409 -1804.3584 -1442.3474 -20.4112 9.7523 86.2566 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -6278.8033853 7.74E-9 4.429E-6 -1.8447536,-17.271095,19.1158486,4.0442223,1.9308137,-20.8579594 C01 [X(C22H19Br2N1O3)] 0.1233798 -1.4624139 -2.3124036 0.000003501 -0.000002358 -0.000008292 -0.000003700 -0.000000897 -0.000006905 0.000007659 0.000002901 0.000003318 -0.000004150 -0.000006394 -0.000003889 0.000004742 0.000000361 0.000009725 -0.000003913 -0.000005092 0.000003328 0.000003257 -0.000003841 -0.000000493 0.000001088 -0.000002468 -0.000008468 0.000001334 0.000002011 -0.000005800 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Gaussian 16 GINC-BELVIS8 VALENTIN Optimization Deltamethrin CONF88 water EM64L-G16RevC.01 135 C1[X(C22H19Br2NO3)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 486.0482999999997 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Optimization Deltamethrin CONF88 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 79 79 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 24.5000000 24.5000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/valentin/Almacen/Insecticides/G3/Deltamethrin/gaussian/water/CONF88/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 1.9101 1.3498 1.4431 1.22 1.3875 1.4009 1.1542 1.4976 1.5421 1.5161 1.5176 1.5429 1.4862 1.0868 1.4716 1.0823 1.0873 1.0937 1.0933 1.0924 1.0945 1.094 1.3288 1.0852 1.5147 1.4723 1.0919 1.3963 1.3914 1.389 1.0813 1.3971 1.0835 1.3962 1.3896 1.0836 1.0834 1.3891 1.3917 1.3962 1.0833 1.3932 1.0827 1.3949 1.0839 1.3961 1.0838 1.0837 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 13 20 8 8 9 9 10 7 7 9 9 12 7 7 8 8 13 7 7 7 31 31 32 7 7 7 34 34 35 8 8 14 3 3 4 1 1 2 3 3 3 16 16 17 15 15 18 16 16 20 16 16 21 5 5 18 19 19 22 20 20 21 5 5 24 23 23 26 23 23 27 24 24 28 25 25 28 26 26 27 3 5 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 15 23 10 11 10 11 11 12 29 12 29 29 13 30 13 30 30 31 32 33 32 33 33 34 35 36 35 36 36 14 37 37 4 9 9 2 12 12 16 17 38 17 38 38 18 19 19 20 39 39 21 40 40 18 22 22 22 41 41 21 42 42 24 25 25 26 43 43 27 44 44 28 45 45 28 46 46 27 47 47 118.6127 117.5706 120.3988 117.4031 120.7748 114.4951 113.2558 122.1206 115.9614 123.0946 111.3528 113.4951 125.103 114.8902 124.4056 115.0627 110.4235 113.4558 110.0066 109.1112 108.2322 107.9076 107.9679 111.7751 109.7897 110.4487 108.2423 108.4047 108.0768 124.7856 117.7195 117.4917 122.1936 113.739 124.0644 114.9438 122.556 122.4599 107.0134 109.4565 110.0592 111.6215 110.8849 107.808 118.8141 120.2596 120.921 119.0871 120.2123 120.6914 119.1267 120.2606 120.6116 122.5111 116.6528 120.8277 120.6804 119.7993 119.5113 119.337 119.3249 121.3314 119.0951 119.3113 121.57 118.905 119.607 121.486 119.0857 119.5437 121.3695 120.3093 119.5286 120.161 120.1831 119.573 120.2437 119.9451 120.0354 120.0194 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 5 -1 -2 179.0939 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.0619 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 15 15 13 13 13 23 23 20 20 10 10 11 11 10 10 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 12 12 29 29 7 7 9 9 29 29 7 7 8 8 30 30 8 8 37 37 3 3 17 17 38 38 15 15 19 19 15 15 18 18 16 16 39 39 16 16 40 40 5 5 18 18 19 19 41 41 5 5 25 25 5 5 24 24 23 23 43 43 23 23 44 44 24 24 45 45 25 25 46 46 3 3 3 3 3 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 13 13 15 15 15 20 20 23 23 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 4 9 16 17 38 18 22 24 25 12 29 12 29 13 30 13 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 13 30 13 30 14 37 14 37 14 37 3 4 3 4 3 4 1 2 1 2 18 19 18 19 18 19 20 39 20 39 21 40 21 40 5 22 5 22 22 41 22 41 21 42 21 42 20 42 20 42 26 43 26 43 27 44 27 44 28 45 28 45 28 46 28 46 27 47 27 47 26 47 26 47 3.587 -175.8073 163.7034 -75.1809 43.1321 -18.5118 162.5337 104.273 -77.465 -2.2022 -148.2219 142.8591 -3.1606 2.0095 144.7908 -138.9166 3.8647 -30.2191 -151.6141 90.1173 42.0135 -79.3815 162.3499 -176.6185 61.9865 -56.2821 32.5217 -87.6096 153.3053 -36.1206 -156.2518 84.6631 179.9978 59.8666 -59.2185 -1.9019 -143.8243 138.0714 -3.851 147.8103 -32.8576 73.8057 -106.8622 -65.4151 113.917 -47.1392 133.4796 25.2913 -154.0899 168.6978 -10.6834 -2.8771 179.5508 177.7894 0.2173 49.2733 -129.8956 -70.4611 110.37 169.3172 -9.8516 -178.2669 0.6414 0.8963 179.8046 179.5176 -0.1152 0.3665 -179.2663 179.4955 -1.5927 0.5926 179.5044 -0.9613 -179.8598 178.6702 -0.2284 179.9865 -0.9397 1.0132 -179.913 0.2824 -178.7722 179.1841 0.1295 178.385 -2.1046 0.1638 179.6742 -178.6234 1.7634 -0.4059 179.9809 0.2355 179.855 -179.2653 0.3542 0.2495 -179.5402 179.8554 0.0657 -0.387 179.4938 179.996 -0.1232 0.1409 -179.7398 179.9293 0.0485 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00131 0.00155 0.00188 0.00234 0.00259 0.00566 0.01272 0.01613 0.01721 0.01738 0.01758 0.01787 0.01827 0.01868 0.01905 0.01961 0.02045 0.02146 0.02224 0.02264 0.02283 0.02429 0.02477 0.02511 0.02623 0.02717 0.02793 0.02977 0.03004 0.03032 0.03154 0.03321 0.03800 0.04186 0.04389 0.04454 0.04545 0.04635 0.05174 0.05482 0.05907 0.06317 0.06799 0.07451 0.08339 0.09236 0.10282 0.10596 0.10745 0.10859 0.10981 0.11068 0.11303 0.11651 0.11915 0.12017 0.12099 0.12126 0.12296 0.12325 0.12419 0.12509 0.13930 0.14322 0.14745 0.15081 0.15852 0.16637 0.16942 0.17547 0.17964 0.18167 0.18342 0.18932 0.19091 0.19350 0.19498 0.20056 0.20612 0.21276 0.22056 0.22179 0.22377 0.23418 0.24709 0.25190 0.26564 0.27433 0.28868 0.28993 0.29489 0.29852 0.31371 0.31824 0.32657 0.32986 0.33081 0.33288 0.33386 0.33538 0.33817 0.34165 0.34803 0.35022 0.35467 0.35591 0.35621 0.35655 0.35720 0.35833 0.35880 0.35917 0.35982 0.36063 0.36148 0.36422 0.36937 0.38885 0.39508 0.40860 0.43247 0.43773 0.44584 0.46233 0.46390 0.46499 0.47209 0.50396 0.51166 0.60681 0.62317 0.71889 0.78559 1.20638 1.44645 Angle between quadratic step and forces= 82.58 degrees. 1 2 0.00036231 0.00000024 0.00000008 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 3.61352 3.60954 2.55073 2.72706 2.30554 2.62203 2.64735 2.18117 2.83009 2.91421 2.86498 2.86785 2.91567 2.80844 2.05373 2.78085 2.04517 2.05476 2.06676 2.06600 2.06441 2.06825 2.06742 2.51114 2.05072 2.86237 2.78219 2.06334 2.63864 2.62929 2.62475 2.04342 2.64014 2.04749 2.63846 2.62605 2.04779 2.04725 2.62509 2.62987 2.63842 2.04723 2.63281 2.04609 2.63603 2.04835 2.63818 2.04817 2.04794 2.07018 2.05199 2.10135 2.04907 2.10792 1.99832 1.97669 2.13141 2.02391 2.14841 1.94347 1.98086 2.18346 2.00521 2.17129 2.00822 1.92725 1.98018 1.91998 1.90435 1.88901 1.88334 1.88439 1.95084 1.91619 1.92769 1.88919 1.89202 1.88630 2.17792 2.05459 2.05062 2.13268 1.98512 2.16533 2.00615 2.13901 2.13733 1.86774 1.91038 1.92089 1.94816 1.93531 1.88160 2.07370 2.09893 2.11047 2.07846 2.09810 2.10646 2.07915 2.09894 2.10507 2.13822 2.03598 2.10884 2.10627 2.09089 2.08587 2.08282 2.08261 2.11763 2.07860 2.08237 2.12180 2.07528 2.08754 2.12033 2.07844 2.08643 2.11830 2.09979 2.08617 2.09720 2.09759 2.08694 2.09865 2.09344 2.09501 2.09473 3.12578 3.12522 0.06260 -3.06842 2.85716 -1.31215 0.75280 -0.32309 2.83675 1.81991 -1.35202 -0.03844 -2.58696 2.49336 -0.05516 0.03507 2.52708 -2.42455 0.06745 -0.52742 -2.64617 1.57284 0.73327 -1.38547 2.83354 -3.08257 1.08187 -0.98231 0.56761 -1.52908 2.67568 -0.63042 -2.72711 1.47765 3.14155 1.04487 -1.03356 -0.03320 -2.51021 2.40980 -0.06721 2.57978 -0.57347 1.28815 -1.86510 -1.14171 1.98823 -0.82273 2.32966 0.44142 -2.68938 2.94433 -0.18646 -0.05022 3.13375 3.10301 0.00379 0.85998 -2.26711 -1.22978 1.92632 2.95514 -0.17194 -3.11134 0.01119 0.01564 3.13818 3.13317 -0.00201 0.00640 -3.12879 3.13279 -0.02780 0.01034 3.13294 -0.01678 -3.13915 3.11838 -0.00399 3.14136 -0.01640 0.01768 -3.14007 0.00493 -3.12016 3.12735 0.00226 3.11341 -0.03673 0.00286 3.13591 -3.11757 0.03078 -0.00708 3.14126 0.00411 3.13906 -3.12877 0.00618 0.00435 -3.13357 3.13907 0.00115 -0.00675 3.13276 3.14152 -0.00215 0.00246 -3.13705 3.14036 0.00085 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 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Displacement|RMS Displacement| 0.000028 0.000004 0.002263 0.000362 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.336989e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 814 A 782 A 782 1276 814 126 126 3912.1886415648 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 -0.0692678762 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 3.222671 0.000000 3.715307 4.268367 0.000000 4.268433 6.059380 2.250598 0.000000 6.890691 4.390658 5.069959 7.276295 0.000000 6.895283 7.121813 3.398801 3.713780 5.982099 0.000000 4.593524 5.415121 3.068845 3.690564 6.514806 5.586122 0.000000 3.230243 4.274742 2.938763 3.757363 6.344940 6.093958 1.497618 0.000000 3.619242 5.191475 2.363614 2.380180 6.837194 5.113983 1.542132 1.542907 0.000000 5.459716 5.512562 3.034260 4.199368 5.525186 4.944019 1.516082 2.615185 2.658801 0.000000 5.660869 6.727169 4.509594 4.652541 7.865723 6.716412 1.517598 2.576441 2.573316 2.533474 0.000000 2.856051 2.852854 2.819385 4.349033 5.168827 6.100564 2.611201 1.486164 2.663329 3.055766 3.875705 0.000000 3.679322 5.118188 1.349786 1.220042 6.378559 3.864619 2.674628 2.666818 1.471563 3.165921 3.868946 3.186301 0.000000 1.912195 1.910087 3.125986 4.586343 5.267872 6.429588 3.793131 2.495564 3.406312 4.274674 5.051396 1.328835 3.591280 0.000000 4.404987 4.686734 1.443100 2.702021 4.940615 2.626345 4.482406 4.350038 3.709119 4.247973 5.897007 4.023838 2.402100 4.005937 0.000000 4.670253 3.932035 2.378236 4.150574 3.691766 3.472125 5.213813 4.902514 4.698152 4.767712 6.714728 4.114779 3.634717 3.899779 1.514701 0.000000 5.781965 6.034444 2.380234 3.027459 5.402486 1.154225 4.953707 5.230658 4.349708 4.458727 6.224887 5.122832 3.024169 5.339044 1.472271 2.470896 0.000000 5.269826 3.833227 2.830141 4.939090 2.434344 3.914886 5.043295 4.879238 4.950100 4.280626 6.522491 3.948962 4.176637 4.009188 2.506534 1.396307 3.115099 0.000000 4.887264 4.018898 3.526382 4.999415 4.172875 4.413196 6.410899 5.885855 5.743315 6.093689 7.915868 4.970104 4.648387 4.402850 2.520757 1.391361 3.474340 2.425317 0.000000 5.965596 3.791506 4.136921 6.272079 1.387520 5.111837 6.132841 5.840766 6.150448 5.326174 7.590567 4.680460 5.482982 4.575276 3.782033 2.400945 4.395424 1.388960 2.786631 0.000000 5.658906 4.002717 4.649729 6.331168 3.646520 5.494833 7.305325 6.717270 6.816586 6.867927 8.822544 5.583001 5.861208 4.945373 3.798666 2.404184 4.654272 2.788992 1.397099 2.404527 0.000000 6.156856 3.893149 4.902928 6.880790 2.369109 5.798609 7.192877 6.704116 6.998874 6.550383 8.686118 5.462746 6.218527 5.027567 4.298068 2.783546 5.037350 2.422030 2.421625 1.396213 1.389646 0.000000 6.931153 4.642631 4.920993 7.117489 1.400918 6.024685 5.722186 5.749097 6.330698 4.601357 6.941621 4.721691 6.111132 5.157374 5.135736 4.194745 5.505648 2.810241 5.012554 2.384770 4.773060 3.625349 0.000000 7.942249 5.938353 5.424511 7.466013 2.405176 5.889742 6.011448 6.365465 6.763904 4.662409 7.093891 5.585482 6.529313 6.214118 5.609874 4.873837 5.625749 3.505566 5.831828 3.333644 5.711041 4.611947 1.389138 0.000000 6.298807 3.994268 4.866731 7.045987 2.410020 6.676679 5.104929 4.969495 5.841923 4.193405 6.239802 3.888026 5.918341 4.413587 5.414315 4.616364 6.018534 3.370640 5.453270 3.124091 5.298111 4.261353 1.391669 2.427073 0.000000 8.348963 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7.369718 3.855360 3.402173 3.399094 2.152582 2.153435 1.083723 6.494028 7.417940 4.101867 4.396501 3.102531 6.598482 5.014508 5.895795 4.595453 8.291770 4.941032 9.122635 9.353593 7.753447 4.308895 4.305241 2.481974 2.484154 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:-3.2608,-1.0375,-.7969;-.3751,-2.1049,-1.7556;-.8466,.6775,1.4467;-2.6119,1.4669,2.5981;3.5842,-1.2842,-.0446;.5637,1.1668,4.5002;-1.2437,3.0731,-.4298;-1.8382,1.8507,-1.0586;-2.261,2.2379,.3738;.2206,3.0991,-.0376;-1.7636,4.4209,-.8947;-1.0249,.6456,-1.3668;-1.9468,1.4489,1.5755;-1.4778,-.6032,-1.3341;-.4939,-.2095,2.5291;.4942,-1.2146,1.9743;.0886,.5714,3.633;1.5893,-.749,1.2438;.2978,-2.5768,2.1783;2.479,-1.6675,.7016;1.2185,-3.4836,1.6475;2.307,-3.0377,.9075;3.5873,.0101,-.5808;4.3763,.9861,.0146;2.8299,.2785,-1.717;4.4027,2.2656,-.5434;2.8591,1.5599,-2.2633;3.6435,2.555,-1.6773;-2.6421,2.0243,-1.769;-3.2462,2.6779,.4579;.6116,2.1234,.2404;.3703,3.7804,.8047;.8102,3.47,-.8803;-2.8195,4.3746,-1.171;-1.1954,4.756,-1.768;-1.6455,5.1691,-.1053;.0121,.7952,-1.6495;-1.3867,-.7102,2.909;1.7291,.3121,1.0895;-.5621,-2.9269,2.7368;1.075,-4.5471,1.7978;3.0165,-3.7325,.4745;4.9491,.7437,.9016;2.2266,-.507,-2.1544;5.0131,3.0356,-.0856;2.2664,1.7797,-3.1437;3.661,3.5519,-2.1019; 0.1536852 0.1230988 0.1099576 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= 1.00D-06 NBF= 782 NBsUse= 780 1.00D-06 EigRej= 7.26D-07 NBFU= 780 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 800 799 799 799 800 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -6278.80338530369 -6278.80338530282 0.000000000869 -6278.80338530 2 6.267820510096e+03 -2.275966108131e+04 6.300903888848e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245379432 LenY= 4244716022 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 47. Will process 48 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 14504 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= 790000000 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= 3.75D+02 6.06D+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= 5.93D+01 1.02D+00. 141 vectors produced by pass 2 Test12= 8.24D-14 1.00D-09 XBig12= 1.12D+00 7.01D-02. 141 vectors produced by pass 3 Test12= 8.24D-14 1.00D-09 XBig12= 1.02D-02 1.15D-02. 141 vectors produced by pass 4 Test12= 8.24D-14 1.00D-09 XBig12= 4.06D-05 3.97D-04. 136 vectors produced by pass 5 Test12= 8.24D-14 1.00D-09 XBig12= 7.84D-08 2.72D-05. 58 vectors produced by pass 6 Test12= 8.24D-14 1.00D-09 XBig12= 1.32D-10 7.10D-07. 3 vectors produced by pass 7 Test12= 8.24D-14 1.00D-09 XBig12= 2.23D-13 3.43D-08. 3 vectors produced by pass 8 Test12= 8.24D-14 1.00D-09 XBig12= 4.28D-16 1.42D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 905 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 436.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 417.725 11.587 494.645 -21.440 -12.837 397.320 457.854 16.092 530.065 -24.154 -2.804 430.879 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT240221.600S 2023-05-12T01:49:18.000 -482.84560 -482.84300 -62.49833 -62.49572 -56.31877 -56.31625 -56.31483 -56.31461 -56.31210 -56.31204 -19.19061 -19.17120 -19.12992 -14.33549 -10.32425 -10.29044 -10.27520 -10.24809 -10.24038 -10.23512 -10.20616 -10.20480 -10.20136 -10.19995 -10.19855 -10.18401 -10.18325 -10.18176 -10.18170 -10.18125 -10.18119 -10.18106 -10.18080 -10.17741 -10.15909 -10.15708 -8.70801 -8.70543 -6.53965 -6.53732 -6.52652 -6.52594 -6.52355 -6.52347 -2.65054 -2.64815 -2.64685 -2.64643 -2.64419 -2.64412 -2.63599 -2.63599 -2.63320 -2.63320 -1.13359 -1.08576 -1.04227 -0.93484 -0.89835 -0.87934 -0.86448 -0.86225 -0.81586 -0.78802 -0.76947 -0.76120 -0.75833 -0.75191 -0.73791 -0.72651 -0.69248 -0.67195 -0.64585 -0.62329 -0.62126 -0.61494 -0.59334 -0.57821 -0.55574 -0.54966 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1.38208 1.38918 1.39676 1.40824 1.42858 1.44238 1.45120 1.45926 1.46611 1.47086 1.48334 1.48551 1.49551 1.50232 1.52448 1.52612 1.52718 1.53319 1.53464 1.53962 1.55376 1.55587 1.56002 1.56663 1.57595 1.58314 1.58323 1.58500 1.59242 1.59936 1.60537 1.61984 1.62517 1.63639 1.64262 1.64860 1.65354 1.66063 1.66408 1.66983 1.67766 1.68286 1.68415 1.69249 1.70190 1.70870 1.71570 1.72434 1.72888 1.74129 1.74277 1.74949 1.75327 1.76770 1.77124 1.77364 1.78613 1.78633 1.79765 1.80955 1.81641 1.82608 1.83965 1.85000 1.85476 1.85795 1.86733 1.87170 1.87963 1.88246 1.89551 1.91213 1.91680 1.92469 1.92722 1.92948 1.93459 1.94608 1.95129 1.95298 1.96184 1.96938 1.96951 1.98534 1.98869 1.99897 2.00274 2.00653 2.01053 2.01784 2.02956 2.03522 2.04225 2.05247 2.06136 2.06395 2.07137 2.07977 2.08474 2.09003 2.09873 2.09947 2.10717 2.11377 2.12172 2.12725 2.13650 2.14301 2.15824 2.17180 2.17891 2.18519 2.20365 2.20751 2.21920 2.23625 2.23757 2.24205 2.26270 2.27213 2.28062 2.30792 2.32173 2.33373 2.33986 2.34967 2.36210 2.40919 2.41848 2.42722 2.43725 2.44265 2.45035 2.45814 2.47287 2.48466 2.48671 2.49984 2.50257 2.51361 2.52764 2.53757 2.55621 2.56079 2.58051 2.58570 2.61909 2.62566 2.63726 2.64938 2.65859 2.66455 2.67154 2.68352 2.69289 2.70869 2.72581 2.73180 2.74554 2.74968 2.75220 2.75622 2.76255 2.76641 2.77791 2.77909 2.78694 2.79641 2.79733 2.79830 2.80782 2.81294 2.81596 2.82184 2.82638 2.82669 2.83163 2.83788 2.85442 2.87052 2.87927 2.88101 2.88978 2.89313 2.90886 2.91114 2.91531 2.93307 2.93756 2.94938 2.95725 2.96997 2.97739 2.98042 2.98418 2.99506 3.01105 3.01819 3.02654 3.03534 3.06576 3.07708 3.10300 3.10919 3.11813 3.12214 3.12665 3.13645 3.14224 3.15882 3.16605 3.17803 3.19364 3.21567 3.22560 3.23332 3.25414 3.27168 3.29467 3.32219 3.33480 3.35089 3.35272 3.38273 3.38538 3.40454 3.42539 3.44732 3.47448 3.52791 3.54797 3.55522 3.58306 3.60268 3.63741 3.64245 3.66810 3.67466 3.69852 3.71713 3.73609 3.80264 3.81696 3.83112 3.85628 3.86707 3.89007 3.96188 3.99091 4.00669 4.01929 4.02437 4.03608 4.08853 4.09896 4.12908 4.14865 4.15675 4.15820 4.17853 4.18587 4.18977 4.21336 4.23461 4.23690 4.24630 4.25755 4.26652 4.28298 4.31453 4.37434 4.41042 4.55304 4.56886 4.57510 4.59050 4.64704 4.83898 4.85701 5.11022 5.15143 5.16935 5.23681 5.44995 5.45720 5.65399 5.87406 5.88820 6.82859 6.85006 7.60702 7.61800 7.65747 7.68235 7.75358 7.77838 23.58560 23.62768 23.65683 23.78994 23.81107 23.87562 23.88926 23.94963 23.95765 23.96533 23.97937 23.98928 23.99974 24.02805 24.07683 24.08222 24.09384 24.09966 24.18580 24.19590 24.22227 24.34959 35.87273 48.07077 48.09150 49.94633 49.98665 50.01591 289.80107 289.81356 289.85249 289.88274 289.96898 289.995721020 .897911020 .92330 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 0.071139 0.004168 0.197663 -0.330263 -0.008397 -0.331515 -0.080458 -0.107383 -0.217760 -0.818258 -0.193606 -0.302882 -0.013611 0.027394 0.296825 1.357020 -0.427289 1.109919 -0.501990 -1.503303 -0.195140 -0.699377 -0.239241 -0.213260 0.087837 -0.054231 -0.162161 -0.214913 0.216154 0.207510 0.140943 0.174231 0.177666 0.162534 0.170910 0.170785 0.230356 0.248334 0.217954 0.163943 0.171242 0.168457 0.172482 0.162400 0.170263 0.171708 0.165203 -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 0.071139 0.004168 0.197663 -0.330263 -0.008397 -0.331515 -0.080458 0.108771 -0.010249 -0.325418 0.310623 -0.072527 -0.013611 0.027394 0.545159 1.357020 -0.427289 1.327873 -0.338048 -1.503303 -0.023898 -0.530921 -0.239241 -0.040778 0.250237 0.116032 0.009547 -0.049711 -0.00000 1.76972091e-01 4.93284808e-01 -2.68820293e+00 4.17725413e+02 1.15868240e+01 4.94645321e+02 -2.14403404e+01 -1.28368548e+01 3.97320168e+02 -9.9140 -5.8467 -0.0086 -0.0026 -0.0025 6.7738 16.9125 23.8057 28.2813 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 14.9802 23.4880 28.2067 39.9513 44.2801 45.5056 51.0773 61.8167 69.6031 78.6154 92.7116 97.6917 123.5330 139.8447 160.9759 175.1159 196.7289 203.9092 215.8059 239.2932 243.0669 258.4187 270.2763 275.2448 295.1250 308.8509 338.8890 380.5081 397.5694 414.0370 425.1720 427.3928 434.1556 438.4936 472.0332 478.2243 486.8452 534.2396 562.6476 579.3496 590.2407 608.7408 627.6642 635.3486 651.5355 665.0580 704.4304 707.9045 721.5507 755.1143 770.1861 794.0516 798.5585 806.2609 846.7988 847.3125 860.9099 869.4400 889.8799 893.1065 911.5031 934.2558 940.5799 965.8298 975.3088 983.5774 991.5000 995.5125 1007.5415 1010.0957 1014.7467 1015.3308 1019.4911 1019.7319 1041.2054 1056.3889 1078.7887 1093.4021 1107.2188 1137.0755 1154.8859 1170.8905 1175.0521 1182.2388 1185.1841 1213.8137 1243.0928 1277.3374 1283.5152 1295.2170 1307.1873 1319.5548 1327.0389 1341.8741 1349.5817 1357.1558 1362.1571 1372.3146 1408.7826 1416.5375 1429.3268 1469.2420 1472.4471 1476.8272 1478.2601 1489.2089 1497.9427 1516.7488 1521.1240 1622.9947 1629.3058 1638.4842 1640.3586 1651.8965 1677.3933 2312.4092 3021.5342 3036.7181 3083.1985 3090.2970 3092.9998 3098.5713 3123.6192 3155.4388 3173.0603 3173.2179 3179.8588 3181.8655 3183.0610 3191.5147 3191.5464 3199.2600 3200.7600 3203.7806 3213.6820 15.2796 6.9285 6.2008 7.8813 5.5085 9.2270 9.6519 7.2073 7.7173 4.6584 6.2903 8.1177 4.7422 3.3995 6.5086 3.0746 4.9212 1.6121 4.4256 2.6310 3.8781 3.9739 2.3965 4.3371 3.5822 5.4969 4.8112 4.9099 2.9778 5.4666 3.2883 3.8910 5.4663 3.7818 3.7402 4.0711 3.9730 5.1034 4.3130 6.9800 5.6107 5.7500 6.1914 4.8164 6.5329 4.1605 2.1713 1.8042 5.9535 3.9867 2.7362 3.3089 1.6440 3.1626 2.3420 1.6616 3.8632 2.8882 2.3296 1.6685 1.4762 1.7232 3.3399 2.6564 1.9989 1.4123 1.3664 1.3342 1.7611 1.3438 5.0219 4.0851 2.9159 3.4889 2.0453 2.1447 1.3857 1.4986 1.6146 1.7399 2.4741 1.7976 1.1124 1.1310 1.1487 2.2896 2.7166 3.7067 2.4792 2.3541 1.2202 2.6383 1.8902 1.9831 1.4427 1.4104 2.0369 1.8173 1.3727 1.4711 1.6632 1.0449 2.6642 2.2394 1.0585 1.0598 1.1802 2.4806 2.3925 5.8944 6.2264 6.2268 6.1394 8.6616 10.8923 12.6696 1.0353 1.0414 1.1024 1.1017 1.0846 1.1029 1.0870 1.0948 1.0877 1.0868 1.0880 1.0898 1.0891 1.0931 1.0925 1.0958 1.0973 1.0961 1.0905 0.0020 0.0023 0.0029 0.0074 0.0064 0.0113 0.0148 0.0162 0.0220 0.0170 0.0319 0.0456 0.0426 0.0392 0.0994 0.0556 0.1122 0.0395 0.1214 0.0888 0.1350 0.1564 0.1031 0.1936 0.1838 0.3089 0.3256 0.4188 0.2773 0.5521 0.3502 0.4188 0.6071 0.4284 0.4910 0.5486 0.5548 0.8582 0.8045 1.3803 1.1517 1.2554 1.4371 1.1455 1.6339 1.0842 0.6348 0.5327 1.8262 1.3394 0.9563 1.2292 0.6177 1.2113 0.9894 0.7028 1.6870 1.2864 1.0869 0.7841 0.7226 0.8862 1.7409 1.4600 1.1203 0.8050 0.7914 0.7790 1.0533 0.8078 3.0467 2.4812 1.7856 2.1375 1.3064 1.4102 0.9502 1.0556 1.1662 1.3254 1.9442 1.4520 0.9049 0.9314 0.9507 1.9876 2.4733 3.5633 2.4064 2.3268 1.2284 2.7066 1.9612 2.1038 1.5482 1.5306 2.2267 2.0164 1.6051 1.7392 2.0020 1.3290 3.4033 2.8776 1.3629 1.3849 1.5602 3.3623 3.2615 9.1480 9.7385 9.8492 9.7331 13.9256 18.0567 39.9157 5.5690 5.6579 6.1742 6.1990 6.1133 6.2392 6.2485 6.4226 6.4521 6.4476 6.4817 6.5010 6.5012 6.5603 6.5567 6.6084 6.6237 6.6286 6.6358 0.0686 2.4053 1.4249 0.3899 3.3698 0.2970 2.2334 3.4661 2.5798 0.4224 0.6680 3.0157 0.5435 2.7289 0.3656 0.3759 0.0686 0.6995 0.9146 1.7754 17.1093 7.1365 1.0702 3.1567 11.1699 0.7083 0.1727 3.1776 6.7234 13.3217 2.6635 9.1945 20.5583 2.1917 0.2759 20.0945 26.1197 18.9552 20.9261 1.4340 0.7527 1.2043 1.2120 10.1078 4.4652 7.9878 55.4997 96.0679 20.7819 86.5071 24.3296 41.8505 95.9345 76.9239 28.4336 10.2055 54.6387 13.9942 33.0881 51.0367 2.8289 10.5968 26.4216 101.4229 61.0532 9.3143 0.4952 2.5760 20.8811 2.1420 26.4923 17.6607 88.4873 42.2935 20.5976 146.8579 125.6678 22.4747 2.4686 69.2998 31.1879 84.5685 2.3209 14.3782 7.0148 143.5890 74.7145 449.1196 394.2406 115.6945 14.3783 5.8222 25.8659 0.1949 22.5153 0.5091 36.0607 78.8474 12.1992 21.2486 12.0119 1.1179 57.2551 11.1374 8.1727 17.5213 1.8101 171.6713 110.9718 225.8484 15.6801 29.0212 42.4488 28.0416 1028.3303 25.9704 45.6686 49.7737 30.2566 51.2413 3.2621 43.3283 4.3110 13.4492 24.9421 0.0179 3.6976 11.5133 3.2884 23.5897 7.1814 6.7132 8.5517 1.9508 3.4846 0.15 -0.08 0.28 0.05 0.05 -0.13 -0.06 0.02 -0.06 -0.06 0.05 -0.07 -0.11 -0.07 -0.07 -0.00 0.05 -0.09 -0.04 0.01 -0.08 -0.04 0.02 -0.08 -0.05 0.01 -0.09 -0.04 -0.00 -0.07 -0.03 0.02 -0.07 -0.03 0.03 -0.12 -0.06 0.03 -0.07 0.04 0.01 -0.00 -0.06 0.04 -0.05 -0.09 0.01 -0.05 -0.03 0.05 -0.07 -0.08 -0.02 -0.05 -0.13 0.01 -0.06 -0.11 -0.04 -0.06 -0.16 -0.01 -0.06 -0.15 -0.04 -0.06 -0.04 -0.04 0.00 -0.01 -0.11 0.08 -0.00 0.06 0.00 0.05 -0.08 0.16 0.06 0.09 0.08 0.09 0.02 0.16 -0.04 0.03 -0.09 -0.05 0.02 -0.09 -0.05 -0.01 -0.09 -0.03 -0.02 -0.06 -0.04 0.00 -0.07 -0.03 0.03 -0.07 -0.03 0.02 -0.07 -0.02 0.02 -0.06 -0.08 0.08 -0.29 -0.07 0.06 -0.02 -0.06 -0.02 -0.05 -0.14 0.03 -0.06 -0.19 -0.01 -0.07 -0.17 -0.06 -0.07 -0.04 -0.18 0.08 -0.02 0.11 -0.06 0.07 -0.13 0.22 0.09 0.16 0.08 0.14 0.05 0.22 -0.06 -0.04 -0.06 -0.02 -0.01 -0.00 -0.02 -0.02 -0.00 0.05 0.03 0.07 0.02 -0.03 -0.01 0.22 0.20 -0.16 -0.09 -0.02 0.01 -0.08 -0.03 0.03 -0.06 -0.04 0.03 -0.09 0.02 -0.01 -0.13 -0.03 0.01 -0.06 -0.02 0.02 -0.01 -0.01 0.03 -0.05 -0.02 -0.01 0.07 0.05 0.03 0.03 0.03 0.01 0.15 0.13 -0.07 0.04 0.01 0.01 -0.01 0.03 -0.02 0.01 -0.01 -0.01 -0.05 0.01 -0.05 -0.04 -0.01 -0.04 0.06 -0.01 0.04 0.17 -0.09 0.02 -0.00 0.08 0.11 0.21 -0.07 0.07 0.04 0.10 0.16 0.14 0.03 0.14 -0.09 -0.06 0.04 -0.07 -0.06 0.05 -0.07 0.03 0.00 -0.09 0.04 -0.03 -0.10 0.01 -0.03 -0.13 -0.06 0.02 -0.15 -0.02 -0.00 -0.13 -0.02 0.00 -0.05 -0.01 0.06 0.10 0.07 0.12 0.08 0.01 0.04 -0.02 0.05 -0.02 -0.09 0.01 -0.07 -0.07 -0.02 -0.06 0.22 -0.16 -0.03 -0.09 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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:-3.2536,-1.3589,.2303;-.3091,-2.6624,.1041;-.9454,1.5309,.5835;-2.7519,2.8128,.9817;3.5977,-.7196,.5949;.4506,4.0314,2.414;-1.5183,1.9858,-2.3969;-2.0328,.6376,-1.9964;-2.4705,1.8772,-1.1887;-.0564,2.3377,-2.2031;-2.1321,2.6309,-3.6258;-1.1417,-.4166,-1.4457;-2.0945,2.133,.2108;-1.5082,-1.3274,-.5502;-.5253,1.6357,1.9601;.5248,.5676,2.1855;.0108,2.9843,2.2079;1.5804,.4594,1.2778;.4231,-.2978,3.2702;2.5266,-.5412,1.4587;1.3995,-1.2808,3.4498;2.4497,-1.41,2.5489;3.5087,-.1388,-.6769;4.2338,1.0154,-.9446;2.7265,-.7504,-1.652;4.169,1.5717,-2.2235;2.6645,-.1847,-2.9237;3.3836,.9769,-3.211;-2.8518,.2445,-2.5929;-3.4828,2.2117,-1.3751;.4022,1.8314,-1.3571;.0528,3.416,-2.0568;.5005,2.0613,-3.1024;-3.1844,2.3615,-3.742;-1.5944,2.3065,-4.5222;-2.0594,3.7206,-3.5621;-.1193,-.4532,-1.8078;-1.3791,1.4884,2.6245;1.6465,1.1362,.437;-.4069,-.2119,3.9613;1.3298,-1.9621,4.2896;3.2017,-2.1809,2.6671;4.8283,1.4681,-.1601;2.1749,-1.6495,-1.4075;4.7289,2.4736,-2.4428;2.0518,-.6503,-3.6869;3.3301,1.417,-4.1998; Gaussian 16 12-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C22H19Br2NO3)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 486.0482999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nBr0Br0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.2536,-1.3589,.2303;-.3091,-2.6624,.1041;-.9454,1.5309,.5835;-2.7519,2.8128,.9817;3.5977,-.7196,.5949;.4506,4.0314,2.414;-1.5183,1.9858,-2.3969;-2.0328,.6376,-1.9964;-2.4705,1.8772,-1.1887;-.0564,2.3377,-2.2031;-2.1321,2.6309,-3.6258;-1.1417,-.4166,-1.4457;-2.0945,2.133,.2108;-1.5082,-1.3274,-.5502;-.5253,1.6357,1.9601;.5248,.5676,2.1855;.0108,2.9843,2.2079;1.5804,.4594,1.2778;.4231,-.2978,3.2702;2.5266,-.5412,1.4587;1.3995,-1.2808,3.4498;2.4497,-1.41,2.5489;3.5087,-.1388,-.6769;4.2338,1.0154,-.9446;2.7265,-.7504,-1.652;4.169,1.5717,-2.2235;2.6645,-.1847,-2.9237;3.3836,.9769,-3.211;-2.8518,.2445,-2.5929;-3.4828,2.2117,-1.3751;.4022,1.8314,-1.3571;.0528,3.416,-2.0568;.5005,2.0613,-3.1024;-3.1844,2.3615,-3.742;-1.5944,2.3065,-4.5222;-2.0595,3.7206,-3.5621;-.1193,-.4532,-1.8078;-1.3791,1.4884,2.6245;1.6465,1.1362,.437;-.4069,-.2119,3.9613;1.3298,-1.9621,4.2896;3.2017,-2.1809,2.6671;4.8283,1.4681,-.1601;2.1749,-1.6495,-1.4075;4.7289,2.4736,-2.4428;2.0518,-.6503,-3.6869;3.3301,1.417,-4.1998; oldchk=/home/valentin/Almacen/Insecticides/G3/Deltamethrin/gaussian/water/CONF8 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Deltamethrin CONF88 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 79 79 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 24.5000000 24.5000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 814 A 782 A 782 1276 814 126 126 3912.1886415648 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 -0.0692678762 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.222671 0.000000 3.715307 4.268367 0.000000 4.268433 6.059380 2.250598 0.000000 6.890691 4.390658 5.069959 7.276295 0.000000 6.895283 7.121813 3.398801 3.713780 5.982099 0.000000 4.593524 5.415121 3.068845 3.690564 6.514806 5.586122 0.000000 3.230243 4.274742 2.938763 3.757363 6.344940 6.093958 1.497618 0.000000 3.619242 5.191475 2.363614 2.380180 6.837194 5.113983 1.542132 1.542907 0.000000 5.459716 5.512562 3.034260 4.199368 5.525186 4.944019 1.516082 2.615185 2.658801 0.000000 5.660869 6.727169 4.509594 4.652541 7.865723 6.716412 1.517598 2.576441 2.573316 2.533474 0.000000 2.856051 2.852854 2.819385 4.349033 5.168827 6.100564 2.611201 1.486164 2.663329 3.055766 3.875705 0.000000 3.679322 5.118188 1.349786 1.220042 6.378559 3.864619 2.674628 2.666818 1.471563 3.165921 3.868946 3.186301 0.000000 1.912195 1.910087 3.125986 4.586343 5.267872 6.429588 3.793131 2.495564 3.406312 4.274674 5.051396 1.328835 3.591280 0.000000 4.404987 4.686734 1.443100 2.702021 4.940615 2.626345 4.482406 4.350038 3.709119 4.247973 5.897007 4.023838 2.402100 4.005937 0.000000 4.670253 3.932035 2.378236 4.150574 3.691766 3.472125 5.213813 4.902514 4.698152 4.767712 6.714728 4.114779 3.634717 3.899779 1.514701 0.000000 5.781965 6.034444 2.380234 3.027459 5.402486 1.154225 4.953707 5.230658 4.349708 4.458727 6.224887 5.122832 3.024169 5.339044 1.472271 2.470896 0.000000 5.269826 3.833227 2.830141 4.939090 2.434344 3.914886 5.043295 4.879238 4.950100 4.280626 6.522491 3.948962 4.176637 4.009188 2.506534 1.396307 3.115099 0.000000 4.887264 4.018898 3.526382 4.999415 4.172875 4.413196 6.410899 5.885855 5.743315 6.093689 7.915868 4.970104 4.648387 4.402850 2.520757 1.391361 3.474340 2.425317 0.000000 5.965596 3.791506 4.136921 6.272079 1.387520 5.111837 6.132841 5.840766 6.150448 5.326174 7.590567 4.680460 5.482982 4.575276 3.782033 2.400945 4.395424 1.388960 2.786631 0.000000 5.658906 4.002717 4.649729 6.331168 3.646520 5.494833 7.305325 6.717270 6.816586 6.867927 8.822544 5.583001 5.861208 4.945373 3.798666 2.404184 4.654272 2.788992 1.397099 2.404527 0.000000 6.156856 3.893149 4.902928 6.880790 2.369109 5.798609 7.192877 6.704116 6.998874 6.550383 8.686118 5.462746 6.218527 5.027567 4.298068 2.783546 5.037350 2.422030 2.421625 1.396213 1.389646 0.000000 6.931153 4.642631 4.920993 7.117489 1.400918 6.024685 5.722186 5.749097 6.330698 4.601357 6.941621 4.721691 6.111132 5.157374 5.135736 4.194745 5.505648 2.810241 5.012554 2.384770 4.773060 3.625349 0.000000 7.942249 5.938353 5.424511 7.466013 2.405176 5.889742 6.011448 6.365465 6.763904 4.662409 7.093891 5.585482 6.529313 6.214118 5.609874 4.873837 5.625749 3.505566 5.831828 3.333644 5.711041 4.611947 1.389138 0.000000 6.298807 3.994268 4.866731 7.045987 2.410020 6.676679 5.104929 4.969495 5.841923 4.193405 6.239802 3.888026 5.918341 4.413587 5.414315 4.616364 6.018534 3.370640 5.453270 3.124091 5.298111 4.261353 1.391669 2.427073 0.000000 8.348963 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3.276827 2.539606 7.912373 5.756633 2.225834 2.228577 1.082258 3.527290 2.658184 3.520503 2.109095 4.135774 4.494661 5.607285 5.063544 5.978587 6.567496 7.191699 7.701532 7.981780 7.409024 7.820621 6.885218 7.725245 6.777127 7.214050 2.398217 0.000000 5.105199 4.778709 2.381693 4.047389 4.530904 4.366146 2.189322 2.786219 2.878009 1.087333 3.494070 2.728572 2.963602 3.778766 3.449999 3.763306 3.767223 3.195844 5.093741 4.250992 5.812657 5.473245 3.741032 3.939219 3.486480 3.873904 3.411273 3.613295 3.825426 3.903566 0.000000 6.242018 6.461284 3.394327 4.178817 6.058145 4.530442 2.151563 3.474593 3.080360 1.093683 2.802075 4.060692 3.376249 5.215992 4.431645 5.131632 4.286762 4.711141 6.504377 5.842751 7.361833 7.088631 5.146354 4.947850 4.967114 4.513631 4.531842 4.286724 4.333863 3.796719 1.767077 0.000000 6.074378 5.766344 3.994781 5.274757 5.567358 5.857860 2.139886 3.109304 3.538828 1.093281 2.743898 3.403169 4.209153 4.693840 5.182922 5.494891 5.412199 4.787331 6.795703 5.628602 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7.369718 3.855360 3.402173 3.399094 2.152582 2.153435 1.083723 6.494028 7.417940 4.101867 4.396501 3.102531 6.598482 5.014508 5.895795 4.595453 8.291770 4.941032 9.122635 9.353593 7.753447 4.308895 4.305241 2.481974 2.484154 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:-3.2608,-1.0375,-.7969;-.3751,-2.1049,-1.7556;-.8466,.6775,1.4467;-2.6119,1.4669,2.5981;3.5842,-1.2842,-.0446;.5637,1.1668,4.5002;-1.2437,3.0731,-.4298;-1.8382,1.8507,-1.0586;-2.261,2.2379,.3738;.2206,3.0991,-.0376;-1.7636,4.4209,-.8947;-1.0249,.6456,-1.3668;-1.9468,1.4489,1.5755;-1.4778,-.6032,-1.3341;-.4939,-.2095,2.5291;.4942,-1.2146,1.9743;.0886,.5714,3.633;1.5893,-.749,1.2438;.2978,-2.5768,2.1783;2.479,-1.6675,.7016;1.2185,-3.4836,1.6475;2.307,-3.0377,.9075;3.5873,.0101,-.5808;4.3763,.9861,.0146;2.8299,.2785,-1.717;4.4027,2.2656,-.5434;2.8591,1.5599,-2.2633;3.6435,2.555,-1.6773;-2.6421,2.0243,-1.769;-3.2462,2.6779,.4579;.6116,2.1234,.2404;.3703,3.7804,.8047;.8102,3.47,-.8803;-2.8195,4.3746,-1.171;-1.1954,4.756,-1.768;-1.6455,5.1691,-.1053;.0121,.7952,-1.6495;-1.3867,-.7102,2.909;1.7291,.3121,1.0895;-.5621,-2.9269,2.7368;1.075,-4.5471,1.7978;3.0165,-3.7325,.4745;4.9491,.7437,.9016;2.2266,-.507,-2.1544;5.0131,3.0356,-.0856;2.2664,1.7797,-3.1437;3.661,3.5519,-2.1019; 0.1536852 0.1230988 0.1099576 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= 1.00D-06 NBF= 782 NBsUse= 780 1.00D-06 EigRej= 7.26D-07 NBFU= 780 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 800 799 799 799 800 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -6278.80338530326 -6278.80338530 1 6.267820510686e+03 -2.275966107934e+04 6.300903886288e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245379432 LenY= 4244716022 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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1.58323 1.58500 1.59242 1.59936 1.60537 1.61984 1.62517 1.63639 1.64262 1.64860 1.65354 1.66063 1.66408 1.66983 1.67766 1.68286 1.68415 1.69249 1.70190 1.70870 1.71570 1.72434 1.72888 1.74129 1.74277 1.74949 1.75327 1.76770 1.77124 1.77364 1.78613 1.78633 1.79765 1.80955 1.81641 1.82608 1.83965 1.85000 1.85476 1.85795 1.86733 1.87170 1.87963 1.88246 1.89551 1.91213 1.91680 1.92469 1.92722 1.92948 1.93459 1.94608 1.95129 1.95298 1.96184 1.96938 1.96951 1.98534 1.98869 1.99897 2.00274 2.00653 2.01053 2.01784 2.02956 2.03522 2.04225 2.05247 2.06136 2.06395 2.07137 2.07977 2.08474 2.09003 2.09873 2.09947 2.10717 2.11377 2.12172 2.12725 2.13650 2.14301 2.15824 2.17180 2.17891 2.18519 2.20365 2.20751 2.21920 2.23625 2.23757 2.24205 2.26270 2.27213 2.28062 2.30792 2.32173 2.33373 2.33986 2.34967 2.36210 2.40919 2.41848 2.42722 2.43725 2.44265 2.45035 2.45814 2.47287 2.48466 2.48671 2.49984 2.50257 2.51361 2.52764 2.53757 2.55621 2.56079 2.58051 2.58570 2.61909 2.62566 2.63726 2.64938 2.65859 2.66455 2.67154 2.68352 2.69289 2.70869 2.72581 2.73180 2.74554 2.74968 2.75220 2.75622 2.76255 2.76641 2.77791 2.77909 2.78694 2.79641 2.79733 2.79830 2.80782 2.81294 2.81596 2.82184 2.82638 2.82669 2.83163 2.83788 2.85442 2.87052 2.87927 2.88101 2.88978 2.89313 2.90886 2.91114 2.91531 2.93307 2.93756 2.94938 2.95725 2.96997 2.97739 2.98042 2.98418 2.99506 3.01105 3.01819 3.02654 3.03534 3.06576 3.07708 3.10300 3.10919 3.11813 3.12214 3.12665 3.13645 3.14224 3.15882 3.16605 3.17803 3.19364 3.21567 3.22560 3.23332 3.25414 3.27168 3.29467 3.32219 3.33480 3.35089 3.35272 3.38273 3.38538 3.40454 3.42539 3.44732 3.47448 3.52791 3.54797 3.55522 3.58306 3.60268 3.63741 3.64245 3.66810 3.67466 3.69852 3.71713 3.73609 3.80264 3.81696 3.83112 3.85628 3.86707 3.89007 3.96188 3.99091 4.00669 4.01929 4.02437 4.03608 4.08853 4.09896 4.12908 4.14865 4.15675 4.15820 4.17853 4.18587 4.18977 4.21336 4.23461 4.23690 4.24630 4.25755 4.26652 4.28298 4.31453 4.37434 4.41042 4.55304 4.56886 4.57510 4.59050 4.64704 4.83898 4.85701 5.11022 5.15143 5.16935 5.23681 5.44995 5.45720 5.65399 5.87406 5.88820 6.82859 6.85006 7.60702 7.61800 7.65747 7.68235 7.75358 7.77838 23.58560 23.62768 23.65683 23.78994 23.81107 23.87562 23.88926 23.94963 23.95765 23.96533 23.97937 23.98928 23.99974 24.02805 24.07683 24.08222 24.09384 24.09966 24.18580 24.19590 24.22227 24.34959 35.87273 48.07077 48.09150 49.94633 49.98665 50.01591 289.80107 289.81356 289.85249 289.88274 289.96898 289.995721020 .897911020 .92330 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 0.071139 0.004168 0.197663 -0.330263 -0.008397 -0.331515 -0.080458 -0.107383 -0.217760 -0.818258 -0.193606 -0.302883 -0.013611 0.027394 0.296825 1.357020 -0.427289 1.109919 -0.501990 -1.503303 -0.195140 -0.699377 -0.239241 -0.213260 0.087837 -0.054231 -0.162161 -0.214913 0.216154 0.207510 0.140943 0.174231 0.177666 0.162534 0.170910 0.170785 0.230356 0.248334 0.217954 0.163943 0.171242 0.168457 0.172482 0.162400 0.170263 0.171708 0.165203 -0.00000 0.4498 1.2538 -6.8327 6.9614 -197.0675 -167.9804 -219.8594 4.4227 3.9588 -26.7478 -2.0984 26.9887 -24.8903 4.4227 3.9588 -26.7478 -136.0901 -87.8186 -249.4264 -20.6398 5.7086 -37.0052 -45.3930 -91.2165 -46.3077 24.9228 -6371.1872 -4409.3390 -4398.9177 282.1960 327.4565 59.8055 0.0326 2.1649 -186.1175 -1715.5409 -1804.3584 -1442.3473 -20.4112 9.7523 86.2566 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS8 VALENTIN 2023-05-12T00:00:00.000 0 Wavefunction Deltamethrin CONF88 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-6278.8033853 RMSD=3.586e-09 Dipole=0.1233802,-1.462413,-2.3124033 Quadrupole=-1.8447582,-17.2710878,19.115846,4.0442249,1.9308153,-20.8579554 PG=C01 [X(C22H19Br2N1O3)] 0 -3.2536232966 -1.3588990695 0.2302536552 0 -0.3090584837 -2.6624444129 0.1040883644 0 -0.9454271725 1.5309010059 0.5835122248 0 -2.7519051934 2.8128121762 0.9816712214 0 3.5976526778 -0.7196053926 0.5948696729 0 0.4505507423 4.0314114897 2.4139610062 0 -1.5182793849 1.9858378087 -2.3968705785 0 -2.0327625152 0.6375800735 -1.9964116737 0 -2.4705219208 1.8771701974 -1.1887328495 0 -0.0563682621 2.3376742892 -2.2031389691 0 -2.1320705018 2.6308842127 -3.6258053423 0 -1.1416642943 -0.4166119778 -1.4456793948 0 -2.0945336541 2.1330266686 0.2107910762 0 -1.5082213491 -1.3273863503 -0.550174161 0 -0.5252586663 1.6356859512 1.9601083596 0 0.524849459 0.5676075478 2.185497607 0 0.0107683698 2.9843296822 2.2079353415 0 1.5803561229 0.4594287151 1.2778212537 0 0.4231096579 -0.2978418813 3.2701780397 0 2.5265702875 -0.5411628351 1.4586706554 0 1.399533507 -1.2808128517 3.4497643899 0 2.4497174164 -1.4100023658 2.5489098688 0 3.5087307836 -0.1388403458 -0.6768911176 0 4.233816435 1.0154144412 -0.9445691867 0 2.72650537 -0.7504461246 -1.6519835168 0 4.1690270882 1.5717137451 -2.2235085283 0 2.6644550682 -0.1847114794 -2.923662951 0 3.3836047109 0.9768685724 -3.2109749176 0 -2.8517641347 0.2444724346 -2.5929047591 0 -3.4827639398 2.2117351008 -1.3750536308 0 0.4021928781 1.8314465967 -1.3571198526 0 0.0527641162 3.4160187702 -2.0568287686 0 0.5005330543 2.0612737288 -3.1024316978 0 -3.1843842427 2.3615417393 -3.7420465071 0 -1.5943610477 2.3065332219 -4.5222025333 0 -2.0594498388 3.720641216 -3.5620809427 0 -0.1193349056 -0.4532480494 -1.807824198 0 -1.3791046057 1.4884222591 2.6245261135 0 1.646495808 1.1361583784 0.4370215103 0 -0.4068905889 -0.2118735227 3.9613016616 0 1.3297624223 -1.9621052851 4.2895592723 0 3.2016649385 -2.1808971922 2.6670657024 0 4.8282687654 1.4680521674 -0.1601028169 0 2.1749223437 -1.6495272692 -1.4075460122 0 4.7288820128 2.4736034056 -2.4427808162 0 2.0517675825 -0.6502903662 -3.6869293764 0 3.3300855218 1.4170391726 -4.1998335865 Gaussian 16 12-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C22H19Br2NO3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 486.0482999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nBr0Br0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.2536,-1.3589,.2303;-.3091,-2.6624,.1041;-.9454,1.5309,.5835;-2.7519,2.8128,.9817;3.5977,-.7196,.5949;.4506,4.0314,2.414;-1.5183,1.9858,-2.3969;-2.0328,.6376,-1.9964;-2.4705,1.8772,-1.1887;-.0564,2.3377,-2.2031;-2.1321,2.6309,-3.6258;-1.1417,-.4166,-1.4457;-2.0945,2.133,.2108;-1.5082,-1.3274,-.5502;-.5253,1.6357,1.9601;.5248,.5676,2.1855;.0108,2.9843,2.2079;1.5804,.4594,1.2778;.4231,-.2978,3.2702;2.5266,-.5412,1.4587;1.3995,-1.2808,3.4498;2.4497,-1.41,2.5489;3.5087,-.1388,-.6769;4.2338,1.0154,-.9446;2.7265,-.7504,-1.652;4.169,1.5717,-2.2235;2.6645,-.1847,-2.9237;3.3836,.9769,-3.211;-2.8518,.2445,-2.5929;-3.4828,2.2117,-1.3751;.4022,1.8314,-1.3571;.0528,3.416,-2.0568;.5005,2.0613,-3.1024;-3.1844,2.3615,-3.742;-1.5944,2.3065,-4.5222;-2.0595,3.7206,-3.5621;-.1193,-.4532,-1.8078;-1.3791,1.4884,2.6245;1.6465,1.1362,.437;-.4069,-.2119,3.9613;1.3298,-1.9621,4.2896;3.2017,-2.1809,2.6671;4.8283,1.4681,-.1601;2.1749,-1.6495,-1.4075;4.7289,2.4736,-2.4428;2.0518,-.6503,-3.6869;3.3301,1.417,-4.1998; oldchk=/home/valentin/Almacen/Insecticides/G3/Deltamethrin/gaussian/water/CONF8 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum Deltamethrin CONF88 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 79 79 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 24.5000000 24.5000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 814 A 782 A 782 1276 814 126 126 3912.1886415648 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 -0.0692678762 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.222671 0.000000 3.715307 4.268367 0.000000 4.268433 6.059380 2.250598 0.000000 6.890691 4.390658 5.069959 7.276295 0.000000 6.895283 7.121813 3.398801 3.713780 5.982099 0.000000 4.593524 5.415121 3.068845 3.690564 6.514806 5.586122 0.000000 3.230243 4.274742 2.938763 3.757363 6.344940 6.093958 1.497618 0.000000 3.619242 5.191475 2.363614 2.380180 6.837194 5.113983 1.542132 1.542907 0.000000 5.459716 5.512562 3.034260 4.199368 5.525186 4.944019 1.516082 2.615185 2.658801 0.000000 5.660869 6.727169 4.509594 4.652541 7.865723 6.716412 1.517598 2.576441 2.573316 2.533474 0.000000 2.856051 2.852854 2.819385 4.349033 5.168827 6.100564 2.611201 1.486164 2.663329 3.055766 3.875705 0.000000 3.679322 5.118188 1.349786 1.220042 6.378559 3.864619 2.674628 2.666818 1.471563 3.165921 3.868946 3.186301 0.000000 1.912195 1.910087 3.125986 4.586343 5.267872 6.429588 3.793131 2.495564 3.406312 4.274674 5.051396 1.328835 3.591280 0.000000 4.404987 4.686734 1.443100 2.702021 4.940615 2.626345 4.482406 4.350038 3.709119 4.247973 5.897007 4.023838 2.402100 4.005937 0.000000 4.670253 3.932035 2.378236 4.150574 3.691766 3.472125 5.213813 4.902514 4.698152 4.767712 6.714728 4.114779 3.634717 3.899779 1.514701 0.000000 5.781965 6.034444 2.380234 3.027459 5.402486 1.154225 4.953707 5.230658 4.349708 4.458727 6.224887 5.122832 3.024169 5.339044 1.472271 2.470896 0.000000 5.269826 3.833227 2.830141 4.939090 2.434344 3.914886 5.043295 4.879238 4.950100 4.280626 6.522491 3.948962 4.176637 4.009188 2.506534 1.396307 3.115099 0.000000 4.887264 4.018898 3.526382 4.999415 4.172875 4.413196 6.410899 5.885855 5.743315 6.093689 7.915868 4.970104 4.648387 4.402850 2.520757 1.391361 3.474340 2.425317 0.000000 5.965596 3.791506 4.136921 6.272079 1.387520 5.111837 6.132841 5.840766 6.150448 5.326174 7.590567 4.680460 5.482982 4.575276 3.782033 2.400945 4.395424 1.388960 2.786631 0.000000 5.658906 4.002717 4.649729 6.331168 3.646520 5.494833 7.305325 6.717270 6.816586 6.867927 8.822544 5.583001 5.861208 4.945373 3.798666 2.404184 4.654272 2.788992 1.397099 2.404527 0.000000 6.156856 3.893149 4.902928 6.880790 2.369109 5.798609 7.192877 6.704116 6.998874 6.550383 8.686118 5.462746 6.218527 5.027567 4.298068 2.783546 5.037350 2.422030 2.421625 1.396213 1.389646 0.000000 6.931153 4.642631 4.920993 7.117489 1.400918 6.024685 5.722186 5.749097 6.330698 4.601357 6.941621 4.721691 6.111132 5.157374 5.135736 4.194745 5.505648 2.810241 5.012554 2.384770 4.773060 3.625349 0.000000 7.942249 5.938353 5.424511 7.466013 2.405176 5.889742 6.011448 6.365465 6.763904 4.662409 7.093891 5.585482 6.529313 6.214118 5.609874 4.873837 5.625749 3.505566 5.831828 3.333644 5.711041 4.611947 1.389138 0.000000 6.298807 3.994268 4.866731 7.045987 2.410020 6.676679 5.104929 4.969495 5.841923 4.193405 6.239802 3.888026 5.918341 4.413587 5.414315 4.616364 6.018534 3.370640 5.453270 3.124091 5.298111 4.261353 1.391669 2.427073 0.000000 8.348963 6.587796 5.834267 7.727406 3.676937 6.432986 5.704999 6.275856 6.726639 4.294307 6.541568 5.723801 6.743373 6.590598 6.288327 5.807546 6.238934 4.494186 6.907078 4.551962 6.927700 5.884100 2.398752 1.396192 2.792837 0.000000 6.808051 4.914084 5.317410 7.319409 3.679272 7.153132 4.741736 4.857964 5.799080 3.779479 5.606000 4.089591 6.151803 4.934611 6.110593 5.589939 6.589247 4.386645 6.587875 4.398968 6.589540 5.612175 2.400602 2.796428 1.393225 2.416399 0.000000 7.832666 6.153861 5.783217 7.654636 4.172325 7.040806 5.070429 5.561233 6.258658 3.834180 5.773259 5.053327 6.561645 6.026559 6.515624 6.120612 6.691077 4.865053 7.238423 4.984427 7.307470 6.304409 2.771650 2.420938 2.417819 1.394926 1.396063 0.000000 3.271470 4.710551 3.921561 4.402719 7.258535 7.093299 2.202036 1.086785 2.186949 3.513922 2.698111 2.162776 3.464209 2.906647 5.298871 5.859954 6.224868 5.888329 6.737555 6.779304 7.544129 7.568438 6.653866 7.315519 5.743891 7.154686 5.542768 6.308585 0.000000 3.921600 6.001491 3.276827 2.539606 7.912373 5.756633 2.225834 2.228577 1.082258 3.527290 2.658184 3.520503 2.109095 4.135774 4.494661 5.607285 5.063544 5.978587 6.567496 7.191699 7.701532 7.981780 7.409024 7.820621 6.885218 7.725245 6.777127 7.214050 2.398217 0.000000 5.105199 4.778709 2.381693 4.047389 4.530904 4.366146 2.189322 2.786219 2.878009 1.087333 3.494070 2.728572 2.963602 3.778766 3.449999 3.763306 3.767223 3.195844 5.093741 4.250992 5.812657 5.473245 3.741032 3.939219 3.486480 3.873904 3.411273 3.613295 3.825426 3.903566 0.000000 6.242018 6.461284 3.394327 4.178817 6.058145 4.530442 2.151563 3.474593 3.080360 1.093683 2.802075 4.060692 3.376249 5.215992 4.431645 5.131632 4.286762 4.711141 6.504377 5.842751 7.361833 7.088631 5.146354 4.947850 4.967114 4.513631 4.531842 4.286724 4.333863 3.796719 1.767077 0.000000 6.074378 5.766344 3.994781 5.274757 5.567358 5.857860 2.139886 3.109304 3.538828 1.093281 2.743898 3.403169 4.209153 4.693840 5.182922 5.494891 5.412199 4.787331 6.795703 5.628602 7.410062 6.912795 4.446684 4.437071 3.868400 3.803948 3.123934 3.082178 3.846853 4.344321 1.763124 1.768931 0.000000 5.442944 6.949870 4.940987 4.764892 8.619648 7.341502 2.174065 2.710262 2.695111 3.486157 1.092438 4.142963 4.106692 5.158077 6.333434 7.218891 6.782267 7.177733 8.322117 8.251555 9.273683 9.248988 7.774630 8.041619 6.999389 7.549996 6.431336 6.733338 2.431696 2.390424 4.339633 3.798817 3.752051 0.000000 6.226908 6.909798 5.204906 5.647022 7.892968 7.434194 2.150737 3.058957 3.473331 2.782885 1.094469 4.133455 4.762510 5.384218 6.604042 7.246251 6.952022 6.865195 8.460151 7.801429 9.240385 8.953649 6.841624 6.959461 6.021060 6.248247 5.186438 5.316716 3.091172 3.671457 3.772225 3.165762 2.542535 1.771960 0.000000 6.450549 7.566271 4.818916 4.685011 8.306554 6.489203 2.158732 3.457933 3.033174 2.787769 1.094031 4.736914 4.093448 5.904068 6.098800 7.046622 6.174224 6.878106 8.306086 8.025117 9.281438 9.165168 7.363732 7.333132 6.822350 6.723362 6.162356 6.105605 3.694701 3.014251 3.806651 2.611518 3.085173 1.773419 1.771396 0.000000 3.846782 2.927790 3.215240 5.037744 4.433946 6.185500 2.872832 2.210583 3.367819 2.819483 4.107071 1.085195 3.829495 2.067561 4.327324 4.171779 5.287740 3.639112 5.109257 4.204585 5.534805 5.147479 3.813230 4.674624 2.865558 4.760600 3.011095 4.035425 2.927343 4.313013 2.386411 3.881088 2.895352 4.588985 4.142456 4.925730 0.000000 4.165765 4.972655 2.087012 2.517452 5.810594 3.139868 5.047892 4.743866 3.985381 5.077126 6.398345 4.500234 2.598744 4.245488 1.091875 2.160020 2.083995 3.410403 2.618317 4.553321 4.008804 4.802756 6.118682 6.668363 6.336963 7.368320 7.066269 7.549713 5.562169 4.576593 4.375408 5.261270 6.054688 6.674925 7.196622 6.612093 5.000283 0.000000 5.502657 4.285373 2.625899 4.738538 2.697367 3.704196 4.332286 4.439270 4.487985 3.363604 5.746158 3.705333 3.878173 4.122602 2.699229 2.153720 3.037676 1.081333 3.402911 2.152140 3.870318 3.404140 2.516812 2.935575 3.014903 3.692058 3.751685 4.043612 5.496353 5.545249 2.291432 3.735911 3.833640 6.504120 6.038777 6.033772 3.268593 3.750137 0.000000 4.831177 4.570882 3.838847 4.850362 5.256141 4.597275 6.818466 6.233729 5.928367 6.680074 8.283822 5.460518 4.734240 4.776056 2.726217 2.151560 3.669393 3.406004 1.083486 3.869985 2.160433 3.404493 6.070441 6.863670 6.451140 7.897600 7.539008 8.198934 7.010227 6.619030 5.754596 7.042072 7.475757 8.583619 8.928735 8.648521 5.781329 2.371323 4.295828 0.000000 6.152174 4.549107 5.577846 7.099435 4.509752 6.341382 8.270788 7.588041 7.693756 7.909778 9.784316 6.433464 6.718055 5.646241 4.670283 3.387389 5.526312 3.872621 2.151960 3.386053 1.083643 2.142190 5.721698 6.685451 6.222615 7.935323 7.547921 8.313474 8.349998 8.524623 6.865596 8.416150 8.456757 10.177334 10.218558 10.267844 6.446287 4.692168 4.953948 2.487374 0.000000 6.948703 4.373319 5.942812 7.951269 2.566355 6.798932 8.079790 7.555863 7.969241 7.399403 9.549984 6.236336 7.258991 5.767334 5.381083 3.866720 6.088694 3.395580 3.410280 2.145857 2.161122 1.083358 3.930182 4.932104 4.574511 6.239839 5.960671 6.675024 8.378169 8.961894 6.334826 7.972216 7.653707 10.123838 9.737786 10.065275 5.834248 5.869341 4.288882 4.309730 2.486840 0.000000 8.570940 6.597191 5.821725 7.782741 2.621115 5.688676 6.749067 7.150907 7.382263 5.365624 7.861908 6.390991 6.964549 6.936695 5.760525 4.983178 5.578083 3.692409 5.855821 3.457628 5.687146 4.612966 2.142511 1.083348 3.400713 2.168637 3.879560 3.411178 8.148532 8.432226 4.599462 5.495233 5.266736 8.822202 7.809042 8.005516 5.557442 6.803386 3.254288 6.871319 6.618536 4.894237 0.000000 5.677672 3.079156 4.880166 7.063601 2.626516 7.060484 5.275830 4.825167 5.836577 4.637823 6.464734 3.538542 5.929164 3.795314 5.424454 4.533033 6.263218 3.465891 5.174650 3.093109 4.932610 3.973214 2.143613 3.399310 1.082747 3.875389 2.164241 3.407525 5.500899 6.849804 3.906698 5.530360 4.409791 7.089481 6.289594 7.170121 2.618191 6.223780 3.382559 6.128387 5.767929 4.235447 4.279680 0.000000 9.249518 7.631931 6.499609 8.234325 4.550119 6.657239 6.266343 7.020688 7.332107 4.793175 6.963975 6.618978 7.329150 7.545260 6.906050 6.536641 6.644592 5.273803 7.671928 5.400029 7.739657 6.722645 3.381124 2.148498 3.876773 1.083939 3.399962 2.154091 7.903022 8.284911 4.506802 4.785727 4.299313 8.020002 6.658477 6.992094 5.698670 7.997230 4.425283 8.637142 8.749510 7.078651 2.496323 4.959297 0.000000 6.632769 4.898375 5.654860 7.540834 4.552842 7.855132 4.621543 4.604329 5.751534 3.946366 5.317362 3.908429 6.334895 4.792829 6.614816 6.188712 7.219804 5.109056 7.153886 5.168612 7.194120 6.294539 3.382995 3.880264 2.146231 3.400249 1.083847 2.155915 5.103147 6.645826 3.782609 4.815404 3.178136 6.040816 4.768096 6.001895 2.878115 7.495295 4.512495 8.045660 8.115819 6.636134 4.963350 2.491833 4.298088 0.000000 8.406945 6.957679 6.416648 8.110905 5.256046 7.672610 5.203926 5.850023 6.551755 4.037626 5.624773 5.562750 7.027997 6.652902 7.270239 7.025905 7.384698 5.829517 8.197097 6.041429 8.337973 7.369718 3.855360 3.402173 3.399094 2.152582 2.153435 1.083723 6.494028 7.417940 4.101867 4.396501 3.102531 6.598482 5.014508 5.895795 4.595453 8.291770 4.941032 9.122635 9.353593 7.753447 4.308895 4.305241 2.481974 2.484154 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:-3.2608,-1.0375,-.7969;-.3751,-2.1049,-1.7556;-.8466,.6775,1.4467;-2.6119,1.4669,2.5981;3.5842,-1.2842,-.0446;.5637,1.1668,4.5002;-1.2437,3.0731,-.4298;-1.8382,1.8507,-1.0586;-2.261,2.2379,.3738;.2206,3.0991,-.0376;-1.7636,4.4209,-.8947;-1.0249,.6456,-1.3668;-1.9468,1.4489,1.5755;-1.4778,-.6032,-1.3341;-.4939,-.2095,2.5291;.4942,-1.2146,1.9743;.0886,.5714,3.633;1.5893,-.749,1.2438;.2978,-2.5768,2.1783;2.479,-1.6675,.7016;1.2185,-3.4836,1.6475;2.307,-3.0377,.9075;3.5873,.0101,-.5808;4.3763,.9861,.0146;2.8299,.2785,-1.717;4.4027,2.2656,-.5434;2.8591,1.5599,-2.2633;3.6435,2.555,-1.6773;-2.6421,2.0243,-1.769;-3.2462,2.6779,.4579;.6116,2.1234,.2404;.3703,3.7804,.8047;.8102,3.47,-.8803;-2.8195,4.3746,-1.171;-1.1954,4.756,-1.768;-1.6455,5.1691,-.1053;.0121,.7952,-1.6495;-1.3867,-.7102,2.909;1.7291,.3121,1.0895;-.5621,-2.9269,2.7368;1.075,-4.5471,1.7978;3.0165,-3.7325,.4745;4.9491,.7437,.9016;2.2266,-.507,-2.1544;5.0131,3.0356,-.0856;2.2664,1.7797,-3.1437;3.661,3.5519,-2.1019; 0.1536852 0.1230988 0.1099576 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= 1.00D-06 NBF= 782 NBsUse= 780 1.00D-06 EigRej= 7.26D-07 NBFU= 780 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 800 799 799 799 800 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -6278.80338530327 -6278.80338530 1 6.267820510686e+03 -2.275966107934e+04 6.300903886288e+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 4.3892 282.48 0.0005 0.000 125 127 0.65758 125 128 0.21573 -6278.64208636 2 Singlet-A 4.5554 272.17 0.0294 0.000 126 127 0.67088 126 128 -0.14402 3 Singlet-A 4.7434 261.38 0.0399 0.000 126 127 0.16896 126 128 0.65852 4 Singlet-A 4.9860 248.66 0.0023 0.000 125 127 -0.22037 125 128 0.65015 126 129 0.13070 5 Singlet-A 5.0022 247.86 0.0003 0.000 125 128 -0.12740 126 129 0.68429 6 Singlet-A 5.0942 243.38 0.0083 0.000 122 131 -0.11061 124 127 0.54567 124 128 -0.27376 124 130 0.13882 126 131 0.18028 7 Singlet-A 5.1932 238.74 0.0409 0.000 122 127 0.13709 123 127 0.26797 124 127 -0.20545 125 129 0.47734 126 131 0.27367 8 Singlet-A 5.2206 237.49 0.0739 0.000 124 127 0.28732 124 130 -0.10691 125 129 0.42564 126 131 -0.38751 126 132 -0.11482 9 Singlet-A 5.2407 236.58 0.0073 0.000 124 127 0.10791 126 130 0.60569 126 131 0.27355 10 Singlet-A 5.2871 234.50 0.0401 0.000 122 127 0.22150 123 127 0.54777 124 128 -0.13977 125 129 -0.19740 126 131 -0.17748 126 132 -0.15634 PT93021.100S 2023-05-12T02:56:24.000 -482.84560 -482.84300 -62.49833 -62.49572 -56.31877 -56.31625 -56.31483 -56.31461 -56.31210 -56.31204 -19.19061 -19.17120 -19.12992 -14.33549 -10.32425 -10.29044 -10.27520 -10.24809 -10.24038 -10.23512 -10.20616 -10.20480 -10.20136 -10.19995 -10.19855 -10.18401 -10.18325 -10.18176 -10.18170 -10.18125 -10.18119 -10.18106 -10.18080 -10.17741 -10.15909 -10.15708 -8.70801 -8.70543 -6.53965 -6.53732 -6.52652 -6.52594 -6.52355 -6.52347 -2.65054 -2.64815 -2.64685 -2.64643 -2.64419 -2.64412 -2.63599 -2.63599 -2.63320 -2.63320 -1.13359 -1.08576 -1.04227 -0.93484 -0.89835 -0.87934 -0.86448 -0.86225 -0.81586 -0.78802 -0.76947 -0.76120 -0.75833 -0.75191 -0.73791 -0.72651 -0.69248 -0.67195 -0.64585 -0.62329 -0.62126 -0.61494 -0.59334 -0.57821 -0.55574 -0.54966 -0.54099 -0.51825 -0.50660 -0.50059 -0.49431 -0.48345 -0.48081 -0.47592 -0.47165 -0.46239 -0.45512 -0.44905 -0.44147 -0.43478 -0.43199 -0.42217 -0.42089 -0.41787 -0.40583 -0.39799 -0.39725 -0.38954 -0.38359 -0.38162 -0.37799 -0.37624 -0.37235 -0.36903 -0.36385 -0.36225 -0.35495 -0.34971 -0.34461 -0.33755 -0.33489 -0.32355 -0.31824 -0.30482 -0.30172 -0.29087 -0.28456 -0.27040 -0.26497 -0.25910 -0.24962 -0.24112 -0.05050 -0.04246 -0.03610 -0.02239 -0.02169 -0.01704 -0.01458 -0.00328 0.00067 0.00336 0.01049 0.01298 0.01709 0.01950 0.02770 0.03084 0.03139 0.03493 0.03607 0.04448 0.04704 0.05120 0.05368 0.05490 0.05691 0.05928 0.06619 0.06845 0.07301 0.07459 0.07726 0.08123 0.08329 0.08719 0.08791 0.09523 0.09617 0.09666 0.10130 0.10370 0.10624 0.10956 0.11333 0.11521 0.11730 0.11902 0.12073 0.12321 0.12531 0.12855 0.13259 0.13579 0.13718 0.13962 0.14252 0.14514 0.14663 0.14859 0.15195 0.15583 0.15794 0.16183 0.16233 0.16727 0.16907 0.17079 0.17292 0.17623 0.17964 0.18167 0.18383 0.18502 0.18620 0.18970 0.19346 0.19465 0.19830 0.19894 0.20075 0.20464 0.20665 0.20996 0.21142 0.21246 0.21439 0.21847 0.21952 0.22086 0.22140 0.22381 0.22630 0.23023 0.23268 0.23581 0.23709 0.23884 0.24004 0.24294 0.24379 0.24505 0.24789 0.24925 0.25163 0.25452 0.25688 0.26051 0.26106 0.26401 0.26481 0.26624 0.26964 0.27056 0.27262 0.27656 0.27924 0.28031 0.28132 0.28658 0.28870 0.29145 0.29528 0.29738 0.30032 0.30403 0.30622 0.30733 0.31050 0.31417 0.31757 0.32073 0.32551 0.32608 0.33035 0.33220 0.33667 0.34078 0.34216 0.34676 0.34929 0.35308 0.35533 0.35968 0.36136 0.36619 0.37238 0.37421 0.37731 0.38132 0.38536 0.38958 0.39234 0.39458 0.39820 0.40744 0.41131 0.41462 0.41538 0.42602 0.43425 0.43947 0.44417 0.45174 0.45486 0.46333 0.46819 0.47137 0.47801 0.48012 0.49071 0.49393 0.50098 0.50494 0.51732 0.52358 0.52942 0.53839 0.54139 0.54515 0.55647 0.55813 0.55900 0.56292 0.56713 0.57295 0.57880 0.58192 0.58485 0.58819 0.59653 0.59920 0.60682 0.61299 0.61408 0.61579 0.61831 0.62561 0.63076 0.63308 0.63785 0.63963 0.64880 0.65241 0.65494 0.66115 0.66262 0.66866 0.67301 0.67462 0.67860 0.68277 0.68619 0.68710 0.69384 0.69650 0.69727 0.70027 0.70522 0.70541 0.71055 0.71356 0.71482 0.71982 0.72248 0.72874 0.73014 0.73195 0.73712 0.74244 0.74721 0.75249 0.75524 0.75739 0.75874 0.76475 0.77111 0.77264 0.77975 0.78405 0.79084 0.79252 0.79664 0.80304 0.80583 0.80913 0.81472 0.82143 0.82341 0.82583 0.83126 0.83373 0.84208 0.84773 0.85413 0.85731 0.86021 0.86225 0.86790 0.87393 0.88124 0.89524 0.89583 0.90162 0.90674 0.91840 0.92243 0.92621 0.93390 0.93689 0.94613 0.95273 0.95568 0.96477 0.96884 0.97633 0.98045 0.99194 0.99725 1.00218 1.00962 1.01135 1.01875 1.02715 1.03288 1.04516 1.04995 1.05858 1.06088 1.06667 1.07526 1.07545 1.08964 1.09335 1.09994 1.10912 1.11031 1.12852 1.13059 1.14152 1.14613 1.15142 1.15512 1.16283 1.17289 1.17935 1.19535 1.19978 1.21215 1.22989 1.23709 1.24863 1.25599 1.26644 1.27906 1.29622 1.30286 1.30634 1.32137 1.32404 1.32973 1.35944 1.36733 1.37414 1.38208 1.38918 1.39676 1.40824 1.42858 1.44238 1.45120 1.45926 1.46611 1.47086 1.48334 1.48551 1.49551 1.50232 1.52448 1.52612 1.52718 1.53319 1.53464 1.53962 1.55376 1.55587 1.56002 1.56663 1.57595 1.58314 1.58323 1.58500 1.59242 1.59936 1.60537 1.61984 1.62517 1.63639 1.64262 1.64860 1.65354 1.66063 1.66408 1.66983 1.67766 1.68286 1.68415 1.69249 1.70190 1.70870 1.71570 1.72434 1.72888 1.74129 1.74277 1.74949 1.75327 1.76770 1.77124 1.77364 1.78613 1.78633 1.79765 1.80955 1.81641 1.82608 1.83965 1.85000 1.85476 1.85795 1.86733 1.87170 1.87963 1.88246 1.89551 1.91213 1.91680 1.92469 1.92722 1.92948 1.93459 1.94608 1.95129 1.95298 1.96184 1.96938 1.96951 1.98534 1.98869 1.99897 2.00274 2.00653 2.01053 2.01784 2.02956 2.03522 2.04225 2.05247 2.06136 2.06395 2.07137 2.07977 2.08474 2.09003 2.09873 2.09947 2.10717 2.11377 2.12172 2.12725 2.13650 2.14301 2.15824 2.17180 2.17891 2.18519 2.20365 2.20751 2.21920 2.23625 2.23757 2.24205 2.26270 2.27213 2.28062 2.30792 2.32173 2.33373 2.33986 2.34967 2.36210 2.40919 2.41848 2.42722 2.43725 2.44265 2.45035 2.45814 2.47287 2.48466 2.48671 2.49984 2.50257 2.51361 2.52764 2.53757 2.55621 2.56079 2.58051 2.58570 2.61909 2.62566 2.63726 2.64938 2.65859 2.66455 2.67154 2.68352 2.69289 2.70869 2.72581 2.73180 2.74554 2.74968 2.75220 2.75622 2.76255 2.76641 2.77791 2.77909 2.78694 2.79641 2.79733 2.79830 2.80782 2.81294 2.81596 2.82184 2.82638 2.82669 2.83163 2.83788 2.85442 2.87052 2.87927 2.88101 2.88978 2.89313 2.90886 2.91114 2.91531 2.93307 2.93756 2.94938 2.95725 2.96997 2.97739 2.98042 2.98418 2.99506 3.01105 3.01819 3.02654 3.03534 3.06576 3.07708 3.10300 3.10919 3.11813 3.12214 3.12665 3.13645 3.14224 3.15882 3.16605 3.17803 3.19364 3.21567 3.22560 3.23332 3.25414 3.27168 3.29467 3.32219 3.33480 3.35089 3.35272 3.38273 3.38538 3.40454 3.42539 3.44732 3.47448 3.52791 3.54797 3.55522 3.58306 3.60268 3.63741 3.64245 3.66810 3.67466 3.69852 3.71713 3.73609 3.80264 3.81696 3.83112 3.85628 3.86707 3.89007 3.96188 3.99091 4.00669 4.01929 4.02437 4.03608 4.08853 4.09896 4.12908 4.14865 4.15675 4.15820 4.17853 4.18587 4.18977 4.21336 4.23461 4.23690 4.24630 4.25755 4.26652 4.28298 4.31453 4.37434 4.41042 4.55304 4.56886 4.57510 4.59050 4.64704 4.83898 4.85701 5.11022 5.15143 5.16935 5.23681 5.44995 5.45720 5.65399 5.87406 5.88820 6.82859 6.85006 7.60702 7.61800 7.65747 7.68235 7.75358 7.77838 23.58560 23.62768 23.65683 23.78994 23.81107 23.87562 23.88926 23.94963 23.95765 23.96533 23.97937 23.98928 23.99974 24.02805 24.07683 24.08222 24.09384 24.09966 24.18580 24.19590 24.22227 24.34959 35.87273 48.07077 48.09150 49.94633 49.98665 50.01591 289.80107 289.81356 289.85249 289.88274 289.96898 289.995721020 .897911020 .92330 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 0.071139 0.004168 0.197663 -0.330263 -0.008397 -0.331515 -0.080458 -0.107383 -0.217760 -0.818258 -0.193606 -0.302882 -0.013611 0.027394 0.296825 1.357020 -0.427289 1.109919 -0.501990 -1.503303 -0.195140 -0.699377 -0.239241 -0.213260 0.087837 -0.054231 -0.162161 -0.214913 0.216154 0.207510 0.140943 0.174231 0.177666 0.162534 0.170910 0.170785 0.230356 0.248334 0.217954 0.163943 0.171242 0.168457 0.172482 0.162400 0.170263 0.171708 0.165203 -0.00000 0.4498 1.2538 -6.8327 6.9614 -197.0675 -167.9804 -219.8594 4.4227 3.9588 -26.7478 -2.0984 26.9887 -24.8903 4.4227 3.9588 -26.7478 -136.0901 -87.8186 -249.4264 -20.6398 5.7086 -37.0052 -45.3930 -91.2165 -46.3077 24.9228 -6371.1872 -4409.3390 -4398.9177 282.1960 327.4565 59.8055 0.0326 2.1649 -186.1175 -1715.5409 -1804.3584 -1442.3473 -20.4112 9.7523 86.2566 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS8 VALENTIN 2023-05-12T00:00:00.000 0 Electronic spectrum Deltamethrin CONF88 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-6278.8033853 RMSD=3.746e-09 PG=C01 [X(C22H19Br2N1O3)] 0 -3.2536232966 -1.3588990695 0.2302536552 0 -0.3090584837 -2.6624444129 0.1040883644 0 -0.9454271725 1.5309010059 0.5835122248 0 -2.7519051934 2.8128121762 0.9816712214 0 3.5976526778 -0.7196053926 0.5948696729 0 0.4505507423 4.0314114897 2.4139610062 0 -1.5182793849 1.9858378087 -2.3968705785 0 -2.0327625152 0.6375800735 -1.9964116737 0 -2.4705219208 1.8771701974 -1.1887328495 0 -0.0563682621 2.3376742892 -2.2031389691 0 -2.1320705018 2.6308842127 -3.6258053423 0 -1.1416642943 -0.4166119778 -1.4456793948 0 -2.0945336541 2.1330266686 0.2107910762 0 -1.5082213491 -1.3273863503 -0.550174161 0 -0.5252586663 1.6356859512 1.9601083596 0 0.524849459 0.5676075478 2.185497607 0 0.0107683698 2.9843296822 2.2079353415 0 1.5803561229 0.4594287151 1.2778212537 0 0.4231096579 -0.2978418813 3.2701780397 0 2.5265702875 -0.5411628351 1.4586706554 0 1.399533507 -1.2808128517 3.4497643899 0 2.4497174164 -1.4100023658 2.5489098688 0 3.5087307836 -0.1388403458 -0.6768911176 0 4.233816435 1.0154144412 -0.9445691867 0 2.72650537 -0.7504461246 -1.6519835168 0 4.1690270882 1.5717137451 -2.2235085283 0 2.6644550682 -0.1847114794 -2.923662951 0 3.3836047109 0.9768685724 -3.2109749176 0 -2.8517641347 0.2444724346 -2.5929047591 0 -3.4827639398 2.2117351008 -1.3750536308 0 0.4021928781 1.8314465967 -1.3571198526 0 0.0527641162 3.4160187702 -2.0568287686 0 0.5005330543 2.0612737288 -3.1024316978 0 -3.1843842427 2.3615417393 -3.7420465071 0 -1.5943610477 2.3065332219 -4.5222025333 0 -2.0594498388 3.720641216 -3.5620809427 0 -0.1193349056 -0.4532480494 -1.807824198 0 -1.3791046057 1.4884222591 2.6245261135 0 1.646495808 1.1361583784 0.4370215103 0 -0.4068905889 -0.2118735227 3.9613016616 0 1.3297624223 -1.9621052851 4.2895592723 0 3.2016649385 -2.1808971922 2.6670657024 0 4.8282687654 1.4680521674 -0.1601028169 0 2.1749223437 -1.6495272692 -1.4075460122 0 4.7288820128 2.4736034056 -2.4427808162 0 2.0517675825 -0.6502903662 -3.6869293764 0 3.3300855218 1.4170391726 -4.1998335865 Gaussian 16 12-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C22H19Br2NO3)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 486.0482999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nBr0Br0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.2536,-1.3589,.2303;-.3091,-2.6624,.1041;-.9454,1.5309,.5835;-2.7519,2.8128,.9817;3.5977,-.7196,.5949;.4506,4.0314,2.414;-1.5183,1.9858,-2.3969;-2.0328,.6376,-1.9964;-2.4705,1.8772,-1.1887;-.0564,2.3377,-2.2031;-2.1321,2.6309,-3.6258;-1.1417,-.4166,-1.4457;-2.0945,2.133,.2108;-1.5082,-1.3274,-.5502;-.5253,1.6357,1.9601;.5248,.5676,2.1855;.0108,2.9843,2.2079;1.5804,.4594,1.2778;.4231,-.2978,3.2702;2.5266,-.5412,1.4587;1.3995,-1.2808,3.4498;2.4497,-1.41,2.5489;3.5087,-.1388,-.6769;4.2338,1.0154,-.9446;2.7265,-.7504,-1.652;4.169,1.5717,-2.2235;2.6645,-.1847,-2.9237;3.3836,.9769,-3.211;-2.8518,.2445,-2.5929;-3.4828,2.2117,-1.3751;.4022,1.8314,-1.3571;.0528,3.416,-2.0568;.5005,2.0613,-3.1024;-3.1844,2.3615,-3.742;-1.5944,2.3065,-4.5222;-2.0595,3.7206,-3.5621;-.1193,-.4532,-1.8078;-1.3791,1.4884,2.6245;1.6465,1.1362,.437;-.4069,-.2119,3.9613;1.3298,-1.9621,4.2896;3.2017,-2.1809,2.6671;4.8283,1.4681,-.1601;2.1749,-1.6495,-1.4075;4.7289,2.4736,-2.4428;2.0518,-.6503,-3.6869;3.3301,1.417,-4.1998; oldchk=/home/valentin/Almacen/Insecticides/G3/Deltamethrin/gaussian/water/CONF8 #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Deltamethrin CONF88 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 79 79 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 24.5000000 24.5000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1487 A 1315 A 1315 1949 1487 126 126 3912.1886415648 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 -0.0692678762 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.222671 0.000000 3.715307 4.268367 0.000000 4.268433 6.059380 2.250598 0.000000 6.890691 4.390658 5.069959 7.276295 0.000000 6.895283 7.121813 3.398801 3.713780 5.982099 0.000000 4.593524 5.415121 3.068845 3.690564 6.514806 5.586122 0.000000 3.230243 4.274742 2.938763 3.757363 6.344940 6.093958 1.497618 0.000000 3.619242 5.191475 2.363614 2.380180 6.837194 5.113983 1.542132 1.542907 0.000000 5.459716 5.512562 3.034260 4.199368 5.525186 4.944019 1.516082 2.615185 2.658801 0.000000 5.660869 6.727169 4.509594 4.652541 7.865723 6.716412 1.517598 2.576441 2.573316 2.533474 0.000000 2.856051 2.852854 2.819385 4.349033 5.168827 6.100564 2.611201 1.486164 2.663329 3.055766 3.875705 0.000000 3.679322 5.118188 1.349786 1.220042 6.378559 3.864619 2.674628 2.666818 1.471563 3.165921 3.868946 3.186301 0.000000 1.912195 1.910087 3.125986 4.586343 5.267872 6.429588 3.793131 2.495564 3.406312 4.274674 5.051396 1.328835 3.591280 0.000000 4.404987 4.686734 1.443100 2.702021 4.940615 2.626345 4.482406 4.350038 3.709119 4.247973 5.897007 4.023838 2.402100 4.005937 0.000000 4.670253 3.932035 2.378236 4.150574 3.691766 3.472125 5.213813 4.902514 4.698152 4.767712 6.714728 4.114779 3.634717 3.899779 1.514701 0.000000 5.781965 6.034444 2.380234 3.027459 5.402486 1.154225 4.953707 5.230658 4.349708 4.458727 6.224887 5.122832 3.024169 5.339044 1.472271 2.470896 0.000000 5.269826 3.833227 2.830141 4.939090 2.434344 3.914886 5.043295 4.879238 4.950100 4.280626 6.522491 3.948962 4.176637 4.009188 2.506534 1.396307 3.115099 0.000000 4.887264 4.018898 3.526382 4.999415 4.172875 4.413196 6.410899 5.885855 5.743315 6.093689 7.915868 4.970104 4.648387 4.402850 2.520757 1.391361 3.474340 2.425317 0.000000 5.965596 3.791506 4.136921 6.272079 1.387520 5.111837 6.132841 5.840766 6.150448 5.326174 7.590567 4.680460 5.482982 4.575276 3.782033 2.400945 4.395424 1.388960 2.786631 0.000000 5.658906 4.002717 4.649729 6.331168 3.646520 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3.276827 2.539606 7.912373 5.756633 2.225834 2.228577 1.082258 3.527290 2.658184 3.520503 2.109095 4.135774 4.494661 5.607285 5.063544 5.978587 6.567496 7.191699 7.701532 7.981780 7.409024 7.820621 6.885218 7.725245 6.777127 7.214050 2.398217 0.000000 5.105199 4.778709 2.381693 4.047389 4.530904 4.366146 2.189322 2.786219 2.878009 1.087333 3.494070 2.728572 2.963602 3.778766 3.449999 3.763306 3.767223 3.195844 5.093741 4.250992 5.812657 5.473245 3.741032 3.939219 3.486480 3.873904 3.411273 3.613295 3.825426 3.903566 0.000000 6.242018 6.461284 3.394327 4.178817 6.058145 4.530442 2.151563 3.474593 3.080360 1.093683 2.802075 4.060692 3.376249 5.215992 4.431645 5.131632 4.286762 4.711141 6.504377 5.842751 7.361833 7.088631 5.146354 4.947850 4.967114 4.513631 4.531842 4.286724 4.333863 3.796719 1.767077 0.000000 6.074378 5.766344 3.994781 5.274757 5.567358 5.857860 2.139886 3.109304 3.538828 1.093281 2.743898 3.403169 4.209153 4.693840 5.182922 5.494891 5.412199 4.787331 6.795703 5.628602 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7.631931 6.499609 8.234325 4.550119 6.657239 6.266343 7.020688 7.332107 4.793175 6.963975 6.618978 7.329150 7.545260 6.906050 6.536641 6.644592 5.273803 7.671928 5.400029 7.739657 6.722645 3.381124 2.148498 3.876773 1.083939 3.399962 2.154091 7.903022 8.284911 4.506802 4.785727 4.299313 8.020002 6.658477 6.992094 5.698670 7.997230 4.425283 8.637142 8.749510 7.078651 2.496323 4.959297 0.000000 6.632769 4.898375 5.654860 7.540834 4.552842 7.855132 4.621543 4.604329 5.751534 3.946366 5.317362 3.908429 6.334895 4.792829 6.614816 6.188712 7.219804 5.109056 7.153886 5.168612 7.194120 6.294539 3.382995 3.880264 2.146231 3.400249 1.083847 2.155915 5.103147 6.645826 3.782609 4.815404 3.178136 6.040816 4.768096 6.001895 2.878115 7.495295 4.512495 8.045660 8.115819 6.636134 4.963350 2.491833 4.298088 0.000000 8.406945 6.957679 6.416648 8.110905 5.256046 7.672610 5.203926 5.850023 6.551755 4.037626 5.624773 5.562750 7.027997 6.652902 7.270239 7.025905 7.384698 5.829517 8.197097 6.041429 8.337973 7.369718 3.855360 3.402173 3.399094 2.152582 2.153435 1.083723 6.494028 7.417940 4.101867 4.396501 3.102531 6.598482 5.014508 5.895795 4.595453 8.291770 4.941032 9.122635 9.353593 7.753447 4.308895 4.305241 2.481974 2.484154 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:-3.2608,-1.0375,-.7969;-.3751,-2.1049,-1.7556;-.8466,.6775,1.4467;-2.6119,1.4669,2.5981;3.5842,-1.2842,-.0446;.5637,1.1668,4.5002;-1.2437,3.0731,-.4298;-1.8382,1.8507,-1.0586;-2.261,2.2379,.3738;.2206,3.0991,-.0376;-1.7636,4.4209,-.8947;-1.0249,.6456,-1.3668;-1.9468,1.4489,1.5755;-1.4778,-.6032,-1.3341;-.4939,-.2095,2.5291;.4942,-1.2146,1.9743;.0886,.5714,3.633;1.5893,-.749,1.2438;.2978,-2.5768,2.1783;2.479,-1.6675,.7016;1.2185,-3.4836,1.6475;2.307,-3.0377,.9075;3.5873,.0101,-.5808;4.3763,.9861,.0146;2.8299,.2785,-1.717;4.4027,2.2656,-.5434;2.8591,1.5599,-2.2633;3.6435,2.555,-1.6773;-2.6421,2.0243,-1.769;-3.2462,2.6779,.4579;.6116,2.1234,.2404;.3703,3.7804,.8047;.8102,3.47,-.8803;-2.8195,4.3746,-1.171;-1.1954,4.756,-1.768;-1.6455,5.1691,-.1053;.0121,.7952,-1.6495;-1.3867,-.7102,2.909;1.7291,.3121,1.0895;-.5621,-2.9269,2.7368;1.075,-4.5471,1.7978;3.0165,-3.7325,.4745;4.9491,.7437,.9016;2.2266,-.507,-2.1544;5.0131,3.0356,-.0856;2.2664,1.7797,-3.1437;3.661,3.5519,-2.1019; 0.1536852 0.1230988 0.1099576 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= 1.00D-06 NBF= 1315 NBsUse= 1310 1.00D-06 EigRej= 8.62D-07 NBFU= 1310 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1449 1443 1443 1443 1449 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -6278.80868333228 -6278.88790325739 -0.079219925115 -6278.88778104569 0.000122211704 -6278.88822528362 -0.000444237934 -6278.88832610862 -0.000100824996 -6278.88833230898 -0.000006200364 -6278.88833312290 -0.000000813918 -6278.88833318526 -0.000000062359 -6278.88833320052 -0.000000015260 -6278.88833320192 -0.000000001406 -6278.88833320204 -0.000000000113 -6278.88833320231 -0.000000000269 -6278.88833320 12 6.267524095265e+03 -2.275985302247e+04 6.301307296937e+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. PT85557.200S 2023-05-12T03:56:51.000 -482.84349 -482.84083 -62.49635 -62.49368 -56.31659 -56.31400 -56.31283 -56.31261 -56.31005 -56.30999 -19.18969 -19.17047 -19.12818 -14.33325 -10.32068 -10.28810 -10.27331 -10.24608 -10.23822 -10.23341 -10.20495 -10.20305 -10.19987 -10.19805 -10.19681 -10.18252 -10.18142 -10.18020 -10.18001 -10.17956 -10.17948 -10.17917 -10.17898 -10.17576 -10.15792 -10.15584 -8.70733 -8.70466 -6.53782 -6.53540 -6.52637 -6.52578 -6.52335 -6.52321 -2.64894 -2.64647 -2.64571 -2.64527 -2.64296 -2.64288 -2.63607 -2.63607 -2.63321 -2.63321 -1.12966 -1.08238 -1.03844 -0.93092 -0.89634 -0.87709 -0.86216 -0.85987 -0.81345 -0.78638 -0.76731 -0.75964 -0.75661 -0.74998 -0.73634 -0.72487 -0.69175 -0.67023 -0.64378 -0.62144 -0.61967 -0.61290 -0.59171 -0.57649 -0.55384 -0.54803 -0.53980 -0.51682 -0.50512 -0.49918 -0.49288 -0.48198 -0.47915 -0.47453 -0.47029 -0.46057 -0.45391 -0.44779 -0.44011 -0.43360 -0.43057 -0.42093 -0.41983 -0.41701 -0.40503 -0.39700 -0.39625 -0.38892 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0.23470 0.23611 0.23816 0.23905 0.24128 0.24409 0.24596 0.24762 0.25002 0.25289 0.25469 0.25676 0.25890 0.26118 0.26158 0.26365 0.26529 0.26864 0.26897 0.27102 0.27419 0.27575 0.28095 0.28469 0.28765 0.29024 0.29087 0.29259 0.29656 0.29693 0.30126 0.30309 0.30772 0.30962 0.31408 0.31575 0.31777 0.32015 0.32283 0.32569 0.33129 0.33164 0.33285 0.33504 0.33580 0.33875 0.34211 0.34551 0.35011 0.35534 0.35744 0.35868 0.36182 0.36527 0.36687 0.36853 0.36997 0.37168 0.37913 0.38152 0.38514 0.38935 0.39249 0.39373 0.39849 0.40232 0.40390 0.40790 0.41096 0.41826 0.41981 0.42294 0.42490 0.42740 0.43240 0.43620 0.43920 0.44302 0.44500 0.44758 0.44905 0.45517 0.45810 0.46149 0.46684 0.47027 0.47192 0.47592 0.47855 0.48209 0.48338 0.48725 0.49064 0.49530 0.49912 0.50021 0.50716 0.50954 0.51233 0.51679 0.51720 0.52659 0.52890 0.53066 0.53215 0.53623 0.53903 0.54438 0.54608 0.54999 0.55365 0.55768 0.55793 0.56108 0.56484 0.56643 0.56945 0.57039 0.57292 0.57464 0.57698 0.58087 0.58217 0.58418 0.58902 0.58978 0.59352 0.59509 0.59596 0.60135 0.60530 0.60689 0.60776 0.61077 0.61363 0.61678 0.61939 0.62255 0.62556 0.62673 0.62925 0.63221 0.63434 0.63857 0.64118 0.64462 0.65008 0.65309 0.65584 0.65765 0.66060 0.66310 0.66726 0.66913 0.67463 0.67689 0.67928 0.68383 0.68749 0.69033 0.69220 0.69532 0.69939 0.70433 0.70555 0.71233 0.71627 0.72210 0.72641 0.72711 0.73559 0.74045 0.74301 0.74587 0.75011 0.75112 0.75215 0.76069 0.76369 0.76524 0.76925 0.77169 0.77889 0.77928 0.78109 0.78920 0.79053 0.79185 0.79565 0.80050 0.80685 0.81015 0.81072 0.81920 0.82131 0.82402 0.83351 0.83492 0.84284 0.84395 0.84881 0.85306 0.85697 0.85828 0.86502 0.86531 0.86966 0.87482 0.87746 0.87949 0.88820 0.88971 0.90139 0.90352 0.90870 0.91645 0.91777 0.92135 0.92955 0.93516 0.93706 0.94237 0.94826 0.95499 0.96150 0.96504 0.96754 0.97035 0.97488 0.97857 0.98239 0.98455 0.99248 0.99584 1.00192 1.00633 1.00920 1.01821 1.02261 1.02936 1.03393 1.03552 1.03937 1.04072 1.04684 1.04898 1.05349 1.05720 1.05837 1.06440 1.07032 1.07297 1.07877 1.08586 1.08918 1.09310 1.09631 1.09997 1.10227 1.11113 1.11192 1.11622 1.12306 1.12611 1.12923 1.13512 1.14300 1.14458 1.14490 1.15077 1.15375 1.15735 1.15917 1.16233 1.16771 1.16959 1.17368 1.17734 1.18649 1.19106 1.19539 1.19995 1.20179 1.20652 1.21025 1.21628 1.21936 1.22252 1.22688 1.22809 1.23405 1.23469 1.23827 1.24055 1.24421 1.25060 1.25266 1.25712 1.25781 1.26107 1.26373 1.27256 1.27412 1.28167 1.28400 1.28686 1.29316 1.29586 1.29645 1.30366 1.30602 1.30726 1.31107 1.31304 1.31687 1.32056 1.32125 1.32343 1.33568 1.33708 1.34585 1.34697 1.35103 1.35609 1.35736 1.36215 1.36438 1.37245 1.37440 1.37682 1.37850 1.38231 1.38344 1.38703 1.39111 1.39674 1.39808 1.40089 1.40717 1.41009 1.41409 1.41901 1.42237 1.42904 1.43226 1.43424 1.43538 1.44219 1.44567 1.44812 1.45585 1.45694 1.45905 1.46227 1.46763 1.47055 1.47265 1.47999 1.48195 1.48534 1.48990 1.49431 1.50115 1.50439 1.50689 1.51380 1.51800 1.52359 1.52803 1.53256 1.53521 1.53917 1.54340 1.54661 1.55071 1.55545 1.55984 1.56349 1.56479 1.56965 1.58023 1.58622 1.58993 1.59195 1.59564 1.60578 1.61181 1.61467 1.62122 1.62361 1.63168 1.63539 1.63891 1.64201 1.64269 1.64917 1.65451 1.66045 1.66426 1.67589 1.68008 1.68304 1.68548 1.69611 1.70105 1.70310 1.70942 1.71601 1.72496 1.72957 1.73405 1.73857 1.74589 1.74731 1.75313 1.75903 1.76517 1.76550 1.77273 1.78402 1.79657 1.80705 1.80823 1.81930 1.82276 1.82518 1.83007 1.83346 1.84568 1.85016 1.85205 1.86022 1.86715 1.87202 1.87567 1.88321 1.88967 1.89354 1.89581 1.91145 1.91840 1.92082 1.92530 1.93131 1.93358 1.94105 1.94558 1.96728 1.96730 1.98042 1.98132 1.99136 1.99582 2.00125 2.00673 2.01516 2.01814 2.03600 2.04125 2.04564 2.04923 2.05371 2.06796 2.07704 2.08166 2.09320 2.09615 2.10665 2.11670 2.12021 2.12222 2.13282 2.13782 2.14636 2.15505 2.15754 2.15913 2.17254 2.17525 2.18076 2.18819 2.19273 2.19712 2.21096 2.21605 2.22343 2.23118 2.23906 2.25009 2.25817 2.27556 2.28167 2.28557 2.29923 2.30366 2.32063 2.32812 2.33579 2.34061 2.35360 2.36065 2.37092 2.38940 2.39663 2.40240 2.40757 2.41595 2.41945 2.43012 2.43425 2.44234 2.44605 2.45604 2.45751 2.46817 2.47791 2.48921 2.49174 2.49583 2.50622 2.52753 2.53619 2.54373 2.55799 2.55967 2.56257 2.58263 2.58597 2.61114 2.63458 2.64429 2.65603 2.66956 2.68021 2.69804 2.70403 2.71541 2.72846 2.73273 2.74603 2.74869 2.76772 2.78071 2.78640 2.79844 2.80710 2.81282 2.82053 2.83221 2.83662 2.83797 2.85060 2.85332 2.85841 2.86145 2.86886 2.87577 2.88057 2.88116 2.88790 2.89778 2.90524 2.90829 2.91263 2.91766 2.92171 2.92592 2.92922 2.93478 2.94306 2.95086 2.95767 2.96135 2.96546 2.96748 2.97049 2.97662 2.98249 2.99384 2.99761 3.00728 3.01729 3.02253 3.02279 3.02800 3.03951 3.04664 3.05657 3.05980 3.06507 3.07421 3.07929 3.08056 3.08821 3.09246 3.09917 3.11008 3.11613 3.12557 3.13114 3.13628 3.14985 3.15333 3.16082 3.16550 3.17177 3.17373 3.18209 3.18521 3.18845 3.19586 3.20850 3.21538 3.21855 3.23085 3.23663 3.23845 3.24074 3.24911 3.25056 3.25795 3.25934 3.26466 3.27329 3.27606 3.28139 3.28734 3.29996 3.30314 3.30711 3.31459 3.31798 3.32127 3.32793 3.33209 3.33917 3.34220 3.35149 3.35648 3.36265 3.36413 3.37112 3.37778 3.39037 3.39440 3.40668 3.40728 3.41037 3.41501 3.42124 3.42779 3.43597 3.44611 3.45291 3.45582 3.45826 3.46442 3.46769 3.47039 3.48627 3.49535 3.49894 3.50886 3.51648 3.52213 3.52419 3.53502 3.53735 3.54208 3.55345 3.55394 3.56153 3.57393 3.57871 3.58282 3.58641 3.59159 3.59712 3.59823 3.60340 3.61556 3.61897 3.62464 3.62838 3.63415 3.64280 3.65502 3.65743 3.66209 3.66390 3.67131 3.67628 3.67866 3.68006 3.69424 3.69842 3.70459 3.70648 3.71597 3.72585 3.73076 3.73496 3.73946 3.75119 3.76281 3.76928 3.77969 3.78239 3.79492 3.79775 3.80444 3.81498 3.82191 3.82667 3.83933 3.84901 3.85397 3.86098 3.87356 3.88943 3.89649 3.91013 3.92549 3.92969 3.93499 3.95339 3.96193 3.97065 3.98355 3.99060 4.00168 4.01478 4.02412 4.03454 4.04232 4.06936 4.09108 4.09525 4.11043 4.12584 4.12989 4.13255 4.14862 4.16870 4.19410 4.19872 4.20778 4.20871 4.21734 4.22685 4.23593 4.24098 4.24427 4.25976 4.26766 4.28043 4.28715 4.29136 4.30570 4.31386 4.31585 4.32911 4.33220 4.33994 4.34184 4.35529 4.35732 4.36045 4.36799 4.37226 4.37597 4.38725 4.39099 4.39228 4.40459 4.41119 4.42385 4.43020 4.43588 4.44449 4.45275 4.45638 4.46132 4.46593 4.47519 4.47820 4.48335 4.48768 4.49427 4.50132 4.50977 4.51363 4.52447 4.53180 4.54200 4.55506 4.55843 4.56285 4.56761 4.57994 4.58570 4.59382 4.59598 4.60534 4.60935 4.62133 4.62786 4.63265 4.65494 4.65623 4.66545 4.66851 4.70132 4.72313 4.72771 4.74066 4.75031 4.75699 4.77103 4.77734 4.78308 4.80149 4.81299 4.82770 4.84962 4.85876 4.86541 4.88149 4.91195 4.93134 4.94593 4.97439 4.99693 5.00631 5.03518 5.04514 5.08026 5.11097 5.14760 5.17074 5.18885 5.19744 5.23545 5.25552 5.26955 5.34308 5.34852 5.35977 5.37021 5.40652 5.42091 5.42828 5.43671 5.50010 5.51664 5.53613 5.54690 5.55937 5.57761 5.58683 5.61220 5.62696 5.64033 5.67584 5.70036 5.71741 5.74699 5.76993 5.77558 5.78465 5.79761 5.80803 5.82168 5.83421 5.86365 5.87584 5.89420 5.90854 5.92007 5.92852 5.93688 5.94912 5.95797 5.97441 5.99892 6.00594 6.02554 6.02925 6.11768 6.14887 6.21118 6.27130 6.29608 6.33409 6.42822 6.51314 6.60727 6.66450 6.69722 6.74197 6.79807 6.92433 6.98820 7.00446 7.09080 7.09553 7.10781 7.11153 7.12465 7.12900 7.13302 7.15058 7.15301 7.17217 7.19495 7.20084 7.20478 7.22591 7.23753 7.24371 7.25894 7.26986 7.27769 7.29483 7.30190 7.30759 7.31393 7.32452 7.32756 7.32918 7.34160 7.35333 7.35982 7.36824 7.37535 7.39168 7.39946 7.42339 7.43680 7.44008 7.45342 7.46439 7.46780 7.46995 7.47771 7.47836 7.50500 7.50793 7.51661 7.54043 7.55405 7.56815 7.57137 7.61124 7.62372 7.63873 7.64022 7.65764 7.66613 7.67687 7.68471 7.69255 7.70213 7.70912 7.71519 7.73411 7.73619 7.75956 7.79068 7.79779 7.83355 7.84243 7.86453 7.87245 7.88689 7.89622 7.92206 7.93483 7.95689 7.95813 7.96516 7.96951 7.97912 7.98732 7.99490 8.01112 8.01846 8.02938 8.06271 8.07274 8.10532 8.12170 8.12709 8.13435 8.16803 8.19054 8.20999 8.22369 8.24801 8.27691 8.29043 8.29447 8.30755 8.31989 8.35212 8.39277 8.43057 8.46386 8.47474 8.50135 8.51589 8.57432 8.60851 8.62700 8.71247 8.71890 8.74907 8.76816 8.78430 8.81023 8.82924 8.83566 8.84637 8.90167 8.90659 8.95769 9.00691 9.04548 9.12571 9.38524 9.39919 10.20511 10.20918 10.88650 10.89640 11.18903 14.40564 14.44962 14.46614 14.51508 14.52932 14.53645 14.61504 14.63917 14.68287 14.80628 14.98448 15.02718 15.11347 15.12299 15.24429 23.97045 24.09924 24.13540 24.34917 24.47211 24.55219 24.61447 24.63508 24.76515 24.96572 24.97530 24.98745 25.00064 25.14574 25.25155 25.39339 25.40137 25.40229 25.41870 25.74057 25.80775 25.81374 37.01041 48.25921 48.27272 50.26582 50.30656 50.48975 289.89173 289.93991 290.00031 290.03864 290.27647 290.457371021 .129611021 .14841 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 -0.018412 -0.020625 -0.072844 -0.790534 -0.893204 -1.196948 -0.165127 0.040089 -0.167810 -0.638391 -0.224306 -0.273663 0.596978 -0.368653 0.555982 1.344774 0.672730 -0.580936 -0.850161 0.146318 -0.043771 -0.167348 0.245147 -0.242883 0.074648 -0.080459 0.054231 -0.366413 0.152875 0.160412 0.276437 0.161262 0.183256 0.161079 0.162343 0.158875 0.294931 0.185639 0.238193 0.168608 0.160566 0.161985 0.163356 0.179861 0.158548 0.150584 0.152781 -0.00000 0.5636 1.1590 -6.9140 7.0331 -196.3319 -168.1995 -219.5586 4.0248 4.0539 -26.4810 -1.6352 26.4971 -24.8619 4.0248 4.0539 -26.4810 -131.1233 -88.1551 -249.6160 -20.9697 3.5168 -37.7366 -45.7857 -91.1694 -45.8510 24.3917 -6353.9152 -4420.1717 -4390.7292 270.0636 322.3683 59.9771 4.2667 3.3002 -183.3526 -1716.0834 -1798.2811 -1442.1764 -18.8518 10.8072 84.9845 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS8 VALENTIN 2023-05-12T00:00:00.000 0 Single Point Deltamethrin CONF88water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-6278.8883332 RMSD=3.672e-09 Dipole=0.1703505,-1.5094393,-2.3127806 Quadrupole=-1.4626876,-17.2734209,18.7361085,3.9030998,2.136436,-20.6323804 PG=C01 [X(C22H19Br2N1O3)] 0 -3.2536232966 -1.3588990695 0.2302536552 0 -0.3090584837 -2.6624444129 0.1040883644 0 -0.9454271725 1.5309010059 0.5835122248 0 -2.7519051934 2.8128121762 0.9816712214 0 3.5976526778 -0.7196053926 0.5948696729 0 0.4505507423 4.0314114897 2.4139610062 0 -1.5182793849 1.9858378087 -2.3968705785 0 -2.0327625152 0.6375800735 -1.9964116737 0 -2.4705219208 1.8771701974 -1.1887328495 0 -0.0563682621 2.3376742892 -2.2031389691 0 -2.1320705018 2.6308842127 -3.6258053423 0 -1.1416642943 -0.4166119778 -1.4456793948 0 -2.0945336541 2.1330266686 0.2107910762 0 -1.5082213491 -1.3273863503 -0.550174161 0 -0.5252586663 1.6356859512 1.9601083596 0 0.524849459 0.5676075478 2.185497607 0 0.0107683698 2.9843296822 2.2079353415 0 1.5803561229 0.4594287151 1.2778212537 0 0.4231096579 -0.2978418813 3.2701780397 0 2.5265702875 -0.5411628351 1.4586706554 0 1.399533507 -1.2808128517 3.4497643899 0 2.4497174164 -1.4100023658 2.5489098688 0 3.5087307836 -0.1388403458 -0.6768911176 0 4.233816435 1.0154144412 -0.9445691867 0 2.72650537 -0.7504461246 -1.6519835168 0 4.1690270882 1.5717137451 -2.2235085283 0 2.6644550682 -0.1847114794 -2.923662951 0 3.3836047109 0.9768685724 -3.2109749176 0 -2.8517641347 0.2444724346 -2.5929047591 0 -3.4827639398 2.2117351008 -1.3750536308 0 0.4021928781 1.8314465967 -1.3571198526 0 0.0527641162 3.4160187702 -2.0568287686 0 0.5005330543 2.0612737288 -3.1024316978 0 -3.1843842427 2.3615417393 -3.7420465071 0 -1.5943610477 2.3065332219 -4.5222025333 0 -2.0594498388 3.720641216 -3.5620809427 0 -0.1193349056 -0.4532480494 -1.807824198 0 -1.3791046057 1.4884222591 2.6245261135 0 1.646495808 1.1361583784 0.4370215103 0 -0.4068905889 -0.2118735227 3.9613016616 0 1.3297624223 -1.9621052851 4.2895592723 0 3.2016649385 -2.1808971922 2.6670657024 0 4.8282687654 1.4680521674 -0.1601028169 0 2.1749223437 -1.6495272692 -1.4075460122 0 4.7288820128 2.4736034056 -2.4427808162 0 2.0517675825 -0.6502903662 -3.6869293764 0 3.3300855218 1.4170391726 -4.1998335865