Gaussian 16 GINC-DEPAZ11 VALENTIN Optimization Deltamethrin CONF50 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:-.8288,-1.9792,-1.0656;1.0186,.2789,-2.2784;-1.6825,1.4132,1.0507;-3.0618,.4007,2.4789;2.3178,-1.8892,1.6617;.7375,3.646,1.1697;-4.1008,1.2785,-.8678;-3.0866,.2589,-1.26;-3.5791,.3053,.18;-3.7461,2.7437,-.8192;-5.5263,1.0333,-1.3013;-1.7141,.6291,-1.6642;-2.7723,.6987,1.3445;-.6877,-.2116,-1.6771;-.8697,1.8289,2.1433;-.0541,.6979,2.7239;.0171,2.8503,1.5829;.7707,-.0449,1.8877;-.1402,.4074,4.077;1.5204,-1.0822,2.4218;.6122,-.6364,4.5964;1.4443,-1.3809,3.7773;2.994,-1.4007,.5693;3.1187,-2.2544,-.5172;3.5962,-.1492,.5638;3.8557,-1.8509,-1.62;4.3143,.248,-.5552;4.4498,-.5967,-1.6487;-3.4789,-.6056,-1.7883;-4.2741,-.4819,.4464;-4.385,3.2617,-.1024;-3.9238,3.1907,-1.7987;-2.7135,2.952,-.5514;-6.2278,1.5127,-.6167;-5.7642,-.0303,-1.335;-5.6967,1.4457,-2.2971;-1.5428,1.6416,-2.0136;-1.471,2.3047,2.9244;.8326,.1924,.8329;-.7884,.9889,4.7194;.552,-.8726,5.6501;2.0317,-2.1947,4.1827;2.6437,-3.2266,-.4965;3.5154,.5135,1.4161;3.9511,-2.5176,-2.4669;4.7794,1.225,-.563;5.016,-.2802,-2.5145; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/valentin/opt-b3lyp-pople.com-5086634/Gau-14969.inp" -scrdir="/temporal/valentin/opt-b3lyp-pople.com-5086634/" chk=/home/valentin/Almacen/Insecticides/G3/Deltamethrin/gaussian/water/CONF50/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 CONF50 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 1.8757 1.8744 1.3358 1.4238 1.2081 1.3655 1.3744 1.1502 1.4906 1.5222 1.5083 1.51 1.5225 1.478 1.0864 1.4704 1.0833 1.091 1.0913 1.0869 1.0911 1.0903 1.0913 1.3268 1.0846 1.5105 1.4641 1.0945 1.3897 1.3866 1.3869 1.0829 1.3876 1.0822 1.39 1.3848 1.0815 1.0825 1.3873 1.3889 1.3864 1.0823 1.3877 1.0826 1.388 1.082 1.3884 1.0821 1.0819 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 13 20 8 8 9 9 10 7 7 9 9 12 7 7 8 8 13 7 7 7 31 31 32 7 7 7 34 34 35 8 8 14 3 3 4 1 1 2 3 3 3 16 16 17 15 15 18 16 16 20 16 16 21 5 5 18 19 19 22 20 20 21 5 5 24 23 23 26 23 23 27 24 24 28 25 25 28 26 26 27 3 5 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 15 23 10 11 10 11 11 12 29 12 29 29 13 30 13 30 30 31 32 33 32 33 33 34 35 36 35 36 36 14 37 37 4 9 9 2 12 12 16 17 38 17 38 38 18 19 19 20 39 39 21 40 40 18 22 22 22 41 41 21 42 42 24 25 25 26 43 43 27 44 44 28 45 45 28 46 46 27 47 47 116.9442 121.3119 120.8616 117.1088 121.2182 114.6602 112.8956 122.169 115.2497 123.4684 111.554 113.6791 124.2024 114.4586 125.4277 114.7059 110.5899 110.1613 109.3092 114.682 107.4471 107.6648 107.3027 110.822 111.9162 110.365 107.9199 107.826 107.8402 124.2161 117.9457 117.7836 122.276 114.6192 123.1044 114.813 122.3949 122.7846 112.6186 104.82 111.1568 110.0244 110.35 107.6177 119.3023 119.8985 120.7983 119.2701 120.1919 120.5352 119.29 120.2609 120.4491 122.9064 116.6066 120.4362 120.583 119.9204 119.4965 119.6208 119.7991 120.5796 116.6154 122.4592 120.821 119.4523 119.8891 120.6585 119.0442 121.0703 119.8852 120.4581 119.3489 120.1861 120.7628 119.1189 120.1153 119.45 120.3291 120.2208 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A81 A82 6 6 17 17 15 15 2 2 -1 -2 180.6646 estimate D2E/DX2|estimate D2E/DX2 178.3016 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 15 15 13 13 13 23 23 20 20 10 10 11 11 10 10 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 12 12 29 29 7 7 9 9 29 29 7 7 8 8 30 30 8 8 37 37 3 3 17 17 38 38 15 15 19 19 15 15 18 18 16 16 39 39 16 16 40 40 5 5 18 18 19 19 41 41 5 5 25 25 5 5 24 24 23 23 43 43 23 23 44 44 24 24 45 45 25 25 46 46 3 3 3 3 3 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 13 13 15 15 15 20 20 23 23 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 4 9 16 17 38 18 22 24 25 12 29 12 29 13 30 13 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 13 30 13 30 14 37 14 37 14 37 3 4 3 4 3 4 1 2 1 2 18 19 18 19 18 19 20 39 20 39 21 40 21 40 5 22 5 22 22 41 22 41 21 42 21 42 20 42 20 42 26 43 26 43 27 44 27 44 28 45 28 45 28 46 28 46 27 47 27 47 26 47 26 47 -0.655 179.5638 74.5785 -165.8207 -49.8378 34.9034 -147.6808 -144.1621 39.5288 -2.2839 -147.4902 142.3108 -2.8954 3.6369 144.5581 -137.5163 3.4049 -153.1942 88.961 -31.5601 -80.9238 161.2315 40.7104 60.8488 -56.996 -177.5171 152.9511 32.4313 -87.6739 84.6653 -35.8544 -155.9596 -59.7229 179.7574 59.6522 -0.8298 -144.1861 140.3184 -3.038 161.2683 -21.484 87.3922 -95.3601 -53.0334 124.2143 -53.4282 126.7927 19.7712 -160.0079 164.3767 -15.4025 -4.1759 176.8712 178.5723 -0.3806 54.5245 -125.1289 -62.0122 118.3344 179.3833 -0.27 179.9281 0.5273 -0.4217 -179.8226 179.8487 -0.1014 0.2006 -179.7495 177.607 0.2869 -2.9942 179.6857 0.1589 -179.9283 -179.8911 0.0217 -177.4184 2.3333 0.0653 179.817 -0.2909 179.9594 179.7959 0.0462 -176.2936 3.5828 0.08 179.9564 177.0044 -2.8104 0.8471 -178.9677 -0.9007 -179.9429 179.2239 0.1817 -0.9717 179.6649 178.8454 -0.5181 0.778 -179.3818 179.8122 -0.3476 0.1689 -179.6715 179.526 -0.3144 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3936.3363016773 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= 1.30D-06 NBF= 782 NBsUse= 780 1.00D-06 EigRej= 7.24D-07 NBFU= 780 Berny optimization. local minimum Step number 25 out of a maximum of 250 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00061 0.00180 0.00309 0.00630 0.00871 0.01203 0.01599 0.01759 0.01960 0.02040 0.02148 0.02195 0.02242 0.02245 0.02247 0.02247 0.02249 0.02252 0.02254 0.02259 0.02260 0.02264 0.02265 0.02276 0.02300 0.02413 0.02429 0.02614 0.03081 0.03276 0.03476 0.04150 0.04369 0.04957 0.05494 0.05656 0.05859 0.05964 0.05997 0.06621 0.07040 0.07835 0.08394 0.08987 0.09819 0.10199 0.11036 0.12990 0.13186 0.15277 0.15841 0.15940 0.15965 0.15997 0.15999 0.16000 0.16000 0.16001 0.16005 0.16009 0.16013 0.16015 0.16024 0.16061 0.16125 0.17259 0.18633 0.19403 0.19620 0.19925 0.20424 0.21969 0.21982 0.22023 0.22765 0.23309 0.23473 0.23743 0.24048 0.24432 0.24575 0.24874 0.25196 0.25568 0.26177 0.28413 0.30514 0.31166 0.31536 0.31672 0.32124 0.34333 0.34629 0.34652 0.34675 0.34693 0.34756 0.34822 0.34859 0.35230 0.35368 0.35466 0.35597 0.35674 0.35699 0.35725 0.35744 0.35755 0.35773 0.35778 0.35818 0.35957 0.36503 0.38292 0.40562 0.42292 0.43237 0.43368 0.43709 0.46236 0.47387 0.47613 0.47716 0.47775 0.47821 0.47970 0.49534 0.50233 0.51051 0.58375 0.62336 0.63973 0.99008 1.34216 1.89739 -4.92959595e-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 3.61342 3.61144 2.55573 2.73609 2.30339 2.62105 2.63278 2.18023 2.83415 2.91011 2.86449 2.86712 2.91416 2.80125 2.05223 2.78111 2.04554 2.06679 2.06775 2.05716 2.06741 2.06439 2.06837 2.51372 2.04975 2.86874 2.77312 2.06397 2.63682 2.63457 2.62960 2.04455 2.63446 2.04725 2.63400 2.63056 2.04749 2.04696 2.63134 2.63297 2.63074 2.04648 2.63483 2.04581 2.63701 2.04848 2.63652 2.04873 2.04798 2.03729 2.10632 2.10409 2.04704 2.09853 2.00466 1.97819 2.13593 2.01959 2.15223 1.93783 1.98234 2.16503 2.00482 2.18525 2.01004 1.92792 1.91534 1.90723 1.98120 1.88334 1.88558 1.88857 1.92782 1.95008 1.91662 1.89201 1.88625 1.88946 2.17657 2.06154 2.04477 2.13317 1.99302 2.15698 2.00524 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0.00000 -0.00005 -0.00001 -0.00003 -0.00002 0.00001 -0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00003 -0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00002 -0.00004 -0.00003 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00004 0.00002 0.00002 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00003 0.00004 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00003 -0.00003 -0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00000 0.00001 -0.00002 0.00002 0.00002 0.00011 0.00006 0.00006 0.00007 0.00045 0.00042 -0.00041 -0.00039 0.00000 0.00004 0.00002 0.00006 -0.00011 0.00001 -0.00010 0.00002 -0.00039 -0.00039 -0.00041 -0.00037 -0.00037 -0.00039 -0.00040 -0.00040 -0.00042 -0.00015 -0.00017 -0.00015 -0.00014 -0.00016 -0.00015 -0.00013 -0.00015 -0.00014 -0.00021 -0.00005 -0.00019 -0.00002 0.00049 0.00045 0.00052 0.00049 0.00047 0.00044 0.00019 0.00028 0.00023 0.00032 0.00007 0.00016 -0.00001 -0.00010 0.00002 -0.00006 -0.00014 -0.00013 -0.00013 -0.00013 -0.00013 -0.00013 -0.00001 -0.00003 -0.00001 -0.00003 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00003 0.00001 0.00001 0.00000 0.00001 0.00002 0.00004 -0.00000 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00002 -0.00005 -0.00003 -0.00006 0.00002 0.00003 0.00004 0.00004 -0.00000 0.00000 0.00003 0.00003 -0.00001 -0.00000 -0.00002 -0.00001 0.00003 0.00004 0.00002 0.00003 -0.00002 -0.00003 -0.00003 -0.00004 3.61337 3.61144 2.55577 2.73607 2.30337 2.62107 2.63275 2.18022 2.83414 2.91008 2.86448 2.86712 2.91416 2.80124 2.05223 2.78109 2.04554 2.06678 2.06775 2.05715 2.06740 2.06439 2.06837 2.51372 2.04974 2.86873 2.77312 2.06398 2.63681 2.63457 2.62959 2.04455 2.63445 2.04725 2.63398 2.63056 2.04749 2.04696 2.63137 2.63295 2.63071 2.04648 2.63485 2.04581 2.63703 2.04848 2.63649 2.04873 2.04798 2.03727 2.10629 2.10410 2.04702 2.09854 2.00463 1.97820 2.13588 2.01964 2.15223 1.93788 1.98232 2.16514 2.00483 2.18520 2.01002 1.92789 1.91532 1.90724 1.98120 1.88334 1.88557 1.88858 1.92783 1.95008 1.91662 1.89202 1.88624 1.88946 2.17660 2.06152 2.04475 2.13316 1.99301 2.15700 2.00525 2.14103 2.13647 1.96028 1.82673 1.91562 1.94607 1.92589 1.88564 2.08595 2.08850 2.10865 2.07588 2.10239 2.10491 2.08462 2.09490 2.10363 2.13425 2.03626 2.11091 2.10121 2.09359 2.08838 2.08508 2.08027 2.11783 2.02734 2.13932 2.11467 2.08227 2.08209 2.11880 2.07529 2.10276 2.10511 2.10113 2.08423 2.09769 2.10610 2.08026 2.09682 2.08675 2.09876 2.09767 3.15495 3.11643 0.00874 -3.12774 1.33605 -2.83306 -0.81322 0.75430 -2.45053 -2.61466 0.59169 -0.05335 -2.60521 2.48281 -0.06904 0.05449 2.51722 -2.40378 0.05894 -2.70853 1.51278 -0.59690 -1.45132 2.76998 0.66031 1.01648 -1.04540 3.12811 2.66635 0.55870 -1.53812 1.46715 -0.64050 -2.73731 -1.03829 3.13724 1.04042 -0.00254 -2.50753 2.44013 -0.06487 2.85529 -0.31383 1.56238 -1.60675 -0.86471 2.24935 -0.94316 2.20363 0.32214 -2.81426 2.85203 -0.28437 -0.07400 3.10099 3.09488 -0.01331 0.87051 -2.25662 -1.17357 1.98249 3.01400 -0.11312 -3.13178 0.01252 -0.00483 3.13947 3.12962 -0.00304 0.00268 -3.12998 3.07925 0.00356 -0.06505 -3.14075 0.00080 -3.13907 3.13342 -0.00646 -3.07941 0.05976 -0.00015 3.13902 -0.00206 -3.14118 3.13783 -0.00130 -3.08142 0.06710 -0.00360 -3.13827 3.08935 -0.05971 0.01569 -3.13337 -0.01017 -3.13447 3.12434 0.00004 -0.01423 3.13241 3.13484 -0.00171 0.01156 -3.12810 3.13573 -0.00393 0.00080 3.14046 3.13730 -0.00622 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000003 0.001399 0.000306 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.958153e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 3 3 4 5 5 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 15 15 15 16 16 18 18 19 19 20 21 21 22 23 23 24 24 25 25 26 26 27 27 28 14 14 13 15 13 20 23 17 8 9 10 11 9 12 29 13 30 31 32 33 34 35 36 14 37 16 17 38 18 19 20 39 21 40 22 22 41 42 24 25 26 43 27 44 28 45 28 46 47 1.9121 1.9111 1.3524 1.4479 1.2189 1.387 1.3932 1.1537 1.4998 1.54 1.5158 1.5172 1.5421 1.4824 1.086 1.4717 1.0825 1.0937 1.0942 1.0886 1.094 1.0924 1.0945 1.3302 1.0847 1.5181 1.4675 1.0922 1.3953 1.3942 1.3915 1.0819 1.3941 1.0834 1.3939 1.392 1.0835 1.0832 1.3924 1.3933 1.3921 1.0829 1.3943 1.0826 1.3954 1.084 1.3952 1.0841 1.0837 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 13 20 8 8 9 9 10 7 7 9 9 12 7 7 8 8 13 7 7 7 31 31 32 7 7 7 34 34 35 8 8 14 3 3 4 1 1 2 3 3 3 16 16 17 15 15 18 16 16 20 16 16 21 5 5 18 19 19 22 20 20 21 5 5 24 23 23 26 23 23 27 24 24 28 25 25 28 26 26 27 3 5 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 15 23 10 11 10 11 11 12 29 12 29 29 13 30 13 30 30 31 32 33 32 33 33 34 35 36 35 36 36 14 37 37 4 9 9 2 12 12 16 17 38 17 38 38 18 19 19 20 39 39 21 40 40 18 22 22 22 41 41 21 42 42 24 25 25 26 43 43 27 44 44 28 45 45 28 46 46 27 47 47 116.7284 120.683 120.5556 117.2867 120.2367 114.8587 113.3418 122.3796 115.7141 123.3137 111.0295 113.5798 124.0471 114.868 125.2058 115.1666 110.4615 109.7409 109.2762 113.5145 107.9074 108.0355 108.2068 110.4562 111.7313 109.8143 108.4041 108.0742 108.2583 124.7084 118.1174 117.1565 122.2216 114.1917 123.586 114.8918 122.6704 122.4126 112.3172 104.6637 109.7555 111.5011 110.3457 108.0393 119.5153 119.6623 120.8171 118.9396 120.4582 120.6021 119.4396 120.0291 120.5293 122.2859 116.6679 120.9454 120.3906 119.954 119.6553 119.4671 119.1902 121.3425 116.1597 122.5719 121.1622 119.305 119.296 121.3979 118.9059 120.4771 120.6155 120.3862 119.417 120.1893 120.6698 119.1911 120.1384 119.5623 120.2502 120.1874 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A81 6 17 15 2 -1 180.767 -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 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-34.1762 -83.1337 158.7292 37.8552 58.2627 -59.8744 179.2515 152.7791 32.0204 -88.1189 84.0699 -36.6888 -156.8281 -59.4824 179.759 59.6196 -0.1331 -143.6683 139.8197 -3.7154 163.5683 -18.0071 89.4879 -92.0875 -49.5715 128.8531 -54.0501 126.2423 18.4445 -161.2631 163.4053 -16.3023 -4.2392 177.6791 177.3224 -0.7592 49.8842 -129.2871 -67.2329 113.5958 172.6973 -6.4739 -179.4374 0.7185 -0.2759 179.88 179.3139 -0.1746 0.1536 -179.3348 176.4291 0.2029 -3.7271 -179.9533 0.0456 -179.8563 179.5315 -0.3705 -176.4386 3.4222 -0.0085 179.8523 -0.1174 -179.9752 179.7848 -0.073 -176.5515 3.8469 -0.2046 -179.8062 177.0056 -3.4224 0.8968 -179.5312 -0.5826 -179.5924 179.0103 0.0005 -0.8145 179.4741 179.6141 -0.0973 0.6605 -179.2292 179.6625 -0.2272 0.0474 179.9371 179.7561 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0669683867 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 486.0482999999997 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3.504993 2.630246 3.498964 2.110915 4.176672 4.450764 4.938348 5.550632 5.264821 5.573237 6.151360 6.412698 6.678503 7.326960 7.663129 7.878204 8.499239 8.677349 8.972639 2.375188 0.000000 6.406302 6.544489 3.471249 4.074218 8.635389 5.292047 2.144639 3.470220 3.077232 1.091022 2.775914 4.062421 3.356037 5.311608 4.410544 5.772094 4.731565 6.440075 6.605459 7.753390 7.889589 8.401477 8.754330 9.322223 8.705002 9.815780 9.217629 9.763754 4.314980 3.785217 0.000000 6.069976 5.756419 4.037607 5.179359 8.759999 5.545012 2.134084 3.096274 3.515655 1.091306 2.733115 3.385690 4.173260 4.697157 5.169306 6.453142 5.204090 6.789525 7.522425 8.106264 8.724714 8.989312 8.633977 8.993818 8.560832 9.272027 8.835900 9.191545 3.822313 4.318732 1.759332 0.000000 5.304078 4.904732 2.448962 3.976611 7.324490 3.918273 2.196671 2.809695 2.879159 1.086922 3.486567 2.762803 2.945372 3.921671 3.452815 4.783356 3.467203 5.202869 5.875244 6.560573 7.101876 7.402548 7.264810 7.818044 7.118504 8.207521 7.530024 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0.1761290 0.1234136 0.0983829 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= 801 801 801 801 801 MxSgAt= 47 MxSgA2= 47. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 782 RedAO= T EigKep= 1.33D-06 NBF= 782 NBsUse= 780 1.00D-06 EigRej= 7.85D-07 NBFU= 780 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 800 800 800 800 800 MxSgAt= 47 MxSgA2= 47. 1 1.45219427e+00 -5.70739073e-01 -3.46589614e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 35 35 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001250443 -0.014381883 0.005651590 0.013200204 0.005038805 -0.004539833 0.001168845 0.004140557 -0.012029075 -0.004968694 -0.004038064 0.017582002 0.000949147 -0.012450221 0.002556478 0.004980292 0.005766562 -0.002925949 -0.003681544 0.004704554 -0.003159948 0.002335510 -0.002277715 -0.007978490 -0.001607913 -0.005241425 0.008351607 0.001560136 0.004449617 0.000333881 -0.003999869 -0.001375148 -0.000927535 -0.002345396 0.003367744 -0.002060722 -0.006051763 -0.003104400 -0.011143143 -0.006184105 0.005409962 -0.000535450 0.006770091 0.006015527 0.008006251 -0.000523177 0.000026153 0.000542477 -0.003395856 -0.001211003 0.001840124 0.000021951 0.000894469 -0.006236777 -0.002579383 0.002935493 0.003882946 -0.003928057 0.005077098 0.005363061 -0.000442667 -0.001040696 0.004921160 0.001962689 -0.004067703 0.002684118 0.003203674 0.002545104 -0.006685618 -0.001174791 -0.004854128 -0.000768591 0.000785181 0.003882590 0.003742132 0.000570821 -0.003163127 -0.003697689 0.002315189 0.004356740 0.000183985 0.002804066 0.001276377 -0.003928073 0.000839937 -0.000593000 0.000203533 0.000743953 0.000497204 0.001259659 -0.001404413 0.000452755 0.001506629 -0.000669165 0.000377014 -0.002095778 0.001663904 -0.001677843 0.001448977 -0.000960979 0.001273216 0.001571576 0.000071809 -0.001734503 0.000030986 0.000267703 0.001188280 -0.001987580 0.000704715 0.000030285 0.000366131 -0.000980913 -0.001547964 -0.001601247 0.000000208 -0.000486893 0.000161661 -0.000807984 0.000475104 0.000177787 -0.000087846 -0.000278649 0.001471143 0.001025840 -0.000658986 -0.001039385 -0.000916087 -0.000182734 0.001209736 -0.001221990 -0.000771120 0.000707473 0.000040908 -0.000874349 -0.001177461 0.000602571 0.001381089 -0.000041350 0.000593691 0.000449251 -0.001197405 0.017582002 0.004062690 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -6278.80103498923 -6278.80103599484 -0.000001005614 -6278.80103598363 0.000000011209 -6278.80103601177 -0.000000028138 -6278.80103601168 0.000000000093 -6278.80103601240 -0.000000000728 -6278.80103601242 -0.000000000018 -6278.80103601200 0.000000000426 -6278.80103601 8 6.267811798851e+03 -2.275706248565e+04 6.300565618548e+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) PT454008.800S 2023-05-11T20:50:25.000 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 0.016676 0.102955 0.191156 -0.300528 0.000703 -0.330192 -0.198365 0.118050 -0.153483 -0.605278 -0.272819 -0.484919 -0.301854 0.024613 0.394945 0.766909 -0.393035 1.061287 -0.394375 -0.967361 -0.216978 -0.635770 -0.229062 -0.109950 0.071515 -0.130845 -0.151906 -0.235496 0.212297 0.203160 0.168894 0.170327 0.149124 0.165628 0.161475 0.170873 0.209790 0.247232 0.169902 0.163350 0.171717 0.170045 0.163001 0.178327 0.162306 0.164485 0.161471 -0.00000 -482.84357 -482.84036 -62.49629 -62.49306 -56.31674 -56.31362 -56.31278 -56.31256 -56.30948 -56.30932 -19.19171 -19.17279 -19.12978 -14.33717 -10.32444 -10.29123 -10.27335 -10.24906 -10.24189 -10.23694 -10.20682 -10.20674 -10.20106 -10.20024 -10.19907 -10.18897 -10.18589 -10.18407 -10.18391 -10.17864 -10.17748 -10.17694 -10.17525 -10.17205 -10.15932 -10.15898 -8.70598 -8.70277 -6.53765 -6.53473 -6.52446 -6.52389 -6.52101 -6.52060 -2.64853 -2.64555 -2.64482 -2.64441 -2.64167 -2.64137 -2.63393 -2.63393 -2.63048 -2.63047 -1.13291 -1.08732 -1.04252 -0.93664 -0.89855 -0.88109 -0.86345 -0.85946 -0.81679 -0.78586 -0.77247 -0.76091 -0.75628 -0.75352 -0.73704 -0.72826 -0.69364 -0.67088 -0.64888 -0.63166 -0.61492 -0.59965 -0.59423 -0.57658 -0.55880 -0.55095 -0.54043 -0.51838 -0.50580 -0.49642 -0.49302 -0.48952 -0.48304 -0.47753 -0.47537 -0.46202 -0.45291 -0.44535 -0.44151 -0.43753 -0.42904 -0.42120 -0.41833 -0.41197 -0.40941 -0.40286 -0.39689 -0.38941 -0.38401 -0.38234 -0.38034 -0.37601 -0.37416 -0.36919 -0.36328 -0.36256 -0.35874 -0.34982 -0.34705 -0.34085 -0.32988 -0.32416 -0.31393 -0.30565 -0.30191 -0.28993 -0.28344 -0.27131 -0.26502 -0.26083 -0.24750 -0.23226 -0.04685 -0.04571 -0.03666 -0.02707 -0.01858 -0.01260 -0.00785 -0.00357 -0.00012 0.00314 0.01198 0.01380 0.01560 0.01945 0.02797 0.02927 0.03118 0.03548 0.03720 0.04592 0.04677 0.04866 0.05123 0.05257 0.05369 0.06006 0.06259 0.06954 0.07195 0.07443 0.07716 0.07933 0.08203 0.08391 0.08818 0.09071 0.09409 0.09957 0.10079 0.10364 0.10706 0.10792 0.11233 0.11368 0.11655 0.11835 0.12291 0.12388 0.12582 0.12946 0.13185 0.13417 0.13749 0.13785 0.13995 0.14198 0.14541 0.14607 0.14910 0.15353 0.15573 0.15808 0.16067 0.16342 0.16666 0.16931 0.17056 0.17421 0.17595 0.17921 0.18176 0.18251 0.18582 0.18946 0.19050 0.19385 0.19826 0.19878 0.20142 0.20221 0.20554 0.20690 0.20809 0.21053 0.21278 0.21630 0.21897 0.22019 0.22187 0.22494 0.22597 0.22621 0.22680 0.22808 0.23382 0.23486 0.23669 0.23776 0.23829 0.24125 0.24263 0.24681 0.24769 0.25193 0.25315 0.25529 0.25797 0.25907 0.26086 0.26488 0.26570 0.26609 0.26932 0.27139 0.27335 0.27972 0.28123 0.28375 0.28600 0.28749 0.29125 0.29169 0.29467 0.30104 0.30183 0.30474 0.30726 0.30805 0.31553 0.31700 0.31793 0.31862 0.32347 0.32630 0.32932 0.33392 0.33597 0.34307 0.34627 0.34841 0.35118 0.35415 0.35719 0.35964 0.36687 0.36820 0.37461 0.37521 0.38227 0.38975 0.39322 0.39613 0.40323 0.40700 0.40973 0.41258 0.41960 0.42388 0.42993 0.43976 0.44121 0.45039 0.45263 0.45865 0.46074 0.46889 0.47813 0.48500 0.48638 0.49901 0.50538 0.51261 0.51677 0.52201 0.52988 0.53261 0.54003 0.54207 0.55012 0.55526 0.55932 0.56090 0.56449 0.56701 0.56852 0.57945 0.57956 0.58096 0.59061 0.59679 0.59931 0.60390 0.60611 0.61327 0.61758 0.62047 0.62935 0.63048 0.63650 0.63875 0.64216 0.64470 0.65152 0.65321 0.65759 0.66431 0.66629 0.67063 0.67238 0.67993 0.68181 0.68595 0.68756 0.69078 0.69400 0.69879 0.70217 0.70654 0.70769 0.71077 0.71392 0.71623 0.72203 0.72294 0.72961 0.72992 0.73373 0.73993 0.74235 0.74539 0.74740 0.75471 0.75789 0.76097 0.76603 0.76817 0.77812 0.77962 0.78081 0.79194 0.79637 0.80100 0.80191 0.80412 0.80947 0.81830 0.82511 0.82666 0.83077 0.83314 0.83702 0.84296 0.84856 0.85022 0.85847 0.86086 0.86961 0.87183 0.87873 0.88883 0.89604 0.89781 0.90396 0.90835 0.91680 0.92095 0.92921 0.93474 0.94196 0.94891 0.95333 0.96145 0.96465 0.96843 0.97145 0.97347 0.99019 0.99875 1.00339 1.00927 1.01935 1.02662 1.03216 1.03770 1.04330 1.04888 1.05688 1.06246 1.07080 1.07404 1.07732 1.08813 1.09179 1.09777 1.10521 1.11113 1.11438 1.12653 1.13526 1.13948 1.14336 1.14948 1.15357 1.16552 1.17971 1.19206 1.20133 1.21004 1.22884 1.23363 1.23611 1.26161 1.27988 1.29475 1.30342 1.30979 1.31723 1.33437 1.34291 1.34812 1.36183 1.36539 1.37471 1.39391 1.39845 1.40327 1.41405 1.42240 1.42877 1.45103 1.46508 1.47557 1.48434 1.48583 1.48896 1.49532 1.50873 1.51556 1.52001 1.52555 1.52819 1.53663 1.54997 1.55413 1.56303 1.56919 1.57503 1.57639 1.57764 1.58481 1.58578 1.59238 1.60172 1.60302 1.61643 1.62807 1.63250 1.64264 1.65062 1.65856 1.66437 1.66675 1.67149 1.68054 1.68345 1.69201 1.69505 1.70484 1.70826 1.71783 1.72542 1.73006 1.74055 1.74553 1.74830 1.75324 1.76306 1.76756 1.76986 1.78095 1.78927 1.79518 1.81019 1.81931 1.82770 1.83312 1.83925 1.84853 1.85771 1.86392 1.87117 1.87877 1.89586 1.90663 1.91357 1.91871 1.92406 1.93110 1.93698 1.94117 1.94900 1.95069 1.95668 1.95744 1.97605 1.97956 1.98054 1.98715 2.00026 2.00417 2.01255 2.01454 2.01920 2.02508 2.03395 2.04683 2.05600 2.06296 2.07106 2.08228 2.08568 2.08788 2.09355 2.09506 2.10096 2.10389 2.11405 2.12296 2.13761 2.14652 2.16056 2.17245 2.18736 2.19094 2.20142 2.21136 2.21801 2.22984 2.23381 2.25693 2.26221 2.26766 2.28488 2.30295 2.32634 2.32901 2.34358 2.34716 2.35860 2.40396 2.41356 2.42085 2.43580 2.43730 2.44739 2.45672 2.46125 2.47478 2.48107 2.49504 2.50688 2.51635 2.52324 2.53157 2.54202 2.55860 2.56894 2.58931 2.61556 2.62922 2.63315 2.63876 2.65373 2.66424 2.66967 2.67834 2.70095 2.71123 2.72302 2.72464 2.72834 2.73561 2.73896 2.74640 2.76167 2.76236 2.76724 2.77295 2.77708 2.77764 2.78820 2.78891 2.79235 2.79979 2.80673 2.80917 2.82050 2.83015 2.83299 2.84042 2.84895 2.85595 2.85703 2.86886 2.87908 2.88733 2.89492 2.90259 2.91710 2.92445 2.92638 2.93927 2.94495 2.95221 2.95886 2.96721 2.97140 2.98651 2.99936 3.00664 3.01432 3.04799 3.06860 3.07170 3.08789 3.09660 3.10551 3.10646 3.11566 3.12796 3.13777 3.16164 3.16354 3.17616 3.19171 3.20637 3.22330 3.22970 3.24335 3.25948 3.28117 3.29734 3.32834 3.35080 3.35934 3.37969 3.39006 3.39792 3.41981 3.45389 3.46465 3.52121 3.54387 3.55325 3.58227 3.60493 3.62558 3.64207 3.65296 3.68213 3.70206 3.70642 3.73087 3.79075 3.80403 3.82896 3.84369 3.85666 3.91860 3.97560 3.99045 3.99953 4.01523 4.02706 4.03767 4.08735 4.10208 4.11211 4.14403 4.15550 4.17235 4.17858 4.18383 4.19264 4.21422 4.22434 4.23985 4.24787 4.26274 4.27564 4.29316 4.31395 4.34712 4.42178 4.55078 4.56628 4.57750 4.59578 4.64480 4.84466 4.85634 5.11632 5.16081 5.17057 5.24499 5.43528 5.44415 5.65291 5.87965 5.90544 6.83238 6.86651 7.61798 7.64051 7.67244 7.71949 7.77192 7.78233 23.57252 23.61343 23.63938 23.77751 23.80924 23.87917 23.88965 23.94794 23.95232 23.96018 23.97275 23.97645 23.99645 24.00520 24.07267 24.07732 24.09147 24.10432 24.18360 24.19820 24.22125 24.35253 35.87452 48.07700 48.10498 49.93656 49.98037 50.02012 289.81364 289.83563 289.86586 289.91473 289.98821 290.003341020 .904271020 .94043 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 0.018064 0.092931 0.172317 -0.305620 -0.010488 -0.319465 -0.197906 0.108790 -0.136861 -0.595861 -0.272536 -0.513482 -0.312736 0.090791 0.446976 0.805647 -0.469346 0.996123 -0.422361 -0.952811 -0.226847 -0.568515 -0.247895 -0.128768 0.154102 -0.169424 -0.214292 -0.209492 0.213453 0.205122 0.168960 0.171913 0.148797 0.167286 0.162799 0.172462 0.212745 0.245361 0.170083 0.165932 0.174735 0.172083 0.164337 0.180072 0.164475 0.166011 0.162343 -0.00000 1.39744045e+00 -5.79822947e-01 -3.57201900e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.5519 -1.4738 -0.9079 3.9513 -172.8529 -175.3238 -203.6090 -7.8422 2.1100 -0.3068 11.0757 8.6047 -19.6804 -7.8422 2.1100 -0.3068 82.9734 -29.4433 -117.6409 -26.3311 -115.5461 26.5981 -22.5260 -77.9215 -17.0675 28.0263 -8583.9811 -4325.9679 -2499.1305 38.2297 -54.8484 57.6199 -69.1871 -95.3598 -122.2892 -2147.2281 -1707.0453 -1183.4562 56.3764 103.3774 4.3396 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 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Gaussian 16 GINC-DEPAZ11 VALENTIN Optimization Deltamethrin CONF50 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 CONF50 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/CONF50/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 3 3 4 5 5 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 15 15 15 16 16 18 18 19 19 20 21 21 22 23 23 24 24 25 25 26 26 27 27 28 14 14 13 15 13 20 23 17 8 9 10 11 9 12 29 13 30 31 32 33 34 35 36 14 37 16 17 38 18 19 20 39 21 40 22 22 41 42 24 25 26 43 27 44 28 45 28 46 47 1.9121 1.9111 1.3524 1.4479 1.2189 1.387 1.3932 1.1537 1.4998 1.54 1.5158 1.5172 1.5421 1.4824 1.086 1.4717 1.0825 1.0937 1.0942 1.0886 1.094 1.0924 1.0945 1.3302 1.0847 1.5181 1.4675 1.0922 1.3953 1.3942 1.3915 1.0819 1.3941 1.0834 1.3939 1.392 1.0835 1.0832 1.3924 1.3933 1.3921 1.0829 1.3943 1.0826 1.3954 1.084 1.3952 1.0841 1.0837 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 13 20 8 8 9 9 10 7 7 9 9 12 7 7 8 8 13 7 7 7 31 31 32 7 7 7 34 34 35 8 8 14 3 3 4 1 1 2 3 3 3 16 16 17 15 15 18 16 16 20 16 16 21 5 5 18 19 19 22 20 20 21 5 5 24 23 23 26 23 23 27 24 24 28 25 25 28 26 26 27 3 5 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 15 23 10 11 10 11 11 12 29 12 29 29 13 30 13 30 30 31 32 33 32 33 33 34 35 36 35 36 36 14 37 37 4 9 9 2 12 12 16 17 38 17 38 38 18 19 19 20 39 39 21 40 40 18 22 22 22 41 41 21 42 42 24 25 25 26 43 43 27 44 44 28 45 45 28 46 46 27 47 47 116.7284 120.683 120.5556 117.2867 120.2367 114.8587 113.3418 122.3796 115.7141 123.3137 111.0295 113.5798 124.0471 114.868 125.2058 115.1666 110.4615 109.7409 109.2762 113.5145 107.9074 108.0355 108.2068 110.4562 111.7313 109.8143 108.4041 108.0742 108.2583 124.7084 118.1174 117.1565 122.2216 114.1917 123.586 114.8918 122.6704 122.4126 112.3172 104.6637 109.7555 111.5011 110.3457 108.0393 119.5153 119.6623 120.8171 118.9396 120.4582 120.6021 119.4396 120.0291 120.5293 122.2859 116.6679 120.9454 120.3906 119.954 119.6553 119.4671 119.1902 121.3425 116.1597 122.5719 121.1622 119.305 119.296 121.3979 118.9059 120.4771 120.6155 120.3862 119.417 120.1893 120.6698 119.1911 120.1384 119.5623 120.2502 120.1874 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A81 A82 6 6 17 17 15 15 2 2 -1 -2 180.767 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.5571 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 15 15 13 13 13 23 23 20 20 10 10 11 11 10 10 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 12 12 29 29 7 7 9 9 29 29 7 7 8 8 30 30 8 8 37 37 3 3 17 17 38 38 15 15 19 19 15 15 18 18 16 16 39 39 16 16 40 40 5 5 18 18 19 19 41 41 5 5 25 25 5 5 24 24 23 23 43 43 23 23 44 44 24 24 45 45 25 25 46 46 3 3 3 3 3 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 13 13 15 15 15 20 20 23 23 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 4 9 16 17 38 18 22 24 25 12 29 12 29 13 30 13 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 13 30 13 30 14 37 14 37 14 37 3 4 3 4 3 4 1 2 1 2 18 19 18 19 18 19 20 39 20 39 21 40 21 40 5 22 5 22 22 41 22 41 21 42 21 42 20 42 20 42 26 43 26 43 27 44 27 44 28 45 28 45 28 46 28 46 27 47 27 47 26 47 26 47 0.4996 -179.2125 76.5466 -162.3259 -46.5985 43.1926 -140.4291 -149.7859 33.9235 -3.057 -149.2699 142.2534 -3.9594 3.1286 144.2256 -137.7207 3.3763 -155.165 86.6979 -34.1762 -83.1337 158.7292 37.8552 58.2627 -59.8744 179.2515 152.7791 32.0204 -88.1189 84.0699 -36.6888 -156.8281 -59.4824 179.759 59.6196 -0.1331 -143.6683 139.8197 -3.7154 163.5683 -18.0071 89.4879 -92.0875 -49.5715 128.8531 -54.0501 126.2423 18.4445 -161.2631 163.4053 -16.3023 -4.2392 177.6791 177.3224 -0.7592 49.8842 -129.2871 -67.2329 113.5958 172.6973 -6.4739 -179.4374 0.7185 -0.2759 179.88 179.3139 -0.1746 0.1536 -179.3348 176.4291 0.2029 -3.7271 -179.9533 0.0456 -179.8563 179.5315 -0.3705 -176.4386 3.4222 -0.0085 179.8523 -0.1174 -179.9752 179.7848 -0.073 -176.5515 3.8469 -0.2046 -179.8062 177.0056 -3.4224 0.8968 -179.5312 -0.5826 -179.5924 179.0103 0.0005 -0.8145 179.4741 179.6141 -0.0973 0.6605 -179.2292 179.6625 -0.2272 0.0474 179.9371 179.7561 -0.3541 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00051 0.00147 0.00205 0.00265 0.00401 0.00868 0.01210 0.01612 0.01728 0.01734 0.01744 0.01788 0.01823 0.01871 0.01949 0.01987 0.02103 0.02207 0.02218 0.02314 0.02360 0.02461 0.02563 0.02611 0.02757 0.02840 0.02928 0.02981 0.03169 0.03254 0.03323 0.04150 0.04305 0.04424 0.04501 0.04553 0.04635 0.04793 0.05244 0.05976 0.06078 0.06229 0.07642 0.07830 0.08285 0.08780 0.09403 0.10136 0.10596 0.10769 0.10834 0.11049 0.11125 0.11370 0.11615 0.11844 0.12079 0.12121 0.12290 0.12328 0.12386 0.12434 0.13951 0.14096 0.14752 0.15206 0.15645 0.16184 0.17220 0.17377 0.17772 0.18050 0.18160 0.18530 0.19046 0.19244 0.19416 0.19656 0.20256 0.21532 0.21953 0.22178 0.22409 0.23272 0.24541 0.24922 0.26306 0.26659 0.28220 0.29073 0.29979 0.30290 0.31605 0.31796 0.32275 0.32915 0.32998 0.33088 0.33283 0.33389 0.33721 0.33855 0.34171 0.34785 0.35027 0.35537 0.35554 0.35623 0.35669 0.35760 0.35831 0.35891 0.36044 0.36051 0.36105 0.36206 0.36525 0.37721 0.39282 0.40876 0.41291 0.43233 0.45534 0.46083 0.46293 0.46511 0.46630 0.48682 0.50729 0.52094 0.61276 0.63589 0.78546 1.21108 2.06440 Angle between quadratic step and forces= 79.99 degrees. 1 2 0.00030913 0.00000010 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 3.61342 3.61144 2.55573 2.73609 2.30339 2.62105 2.63278 2.18023 2.83415 2.91011 2.86449 2.86712 2.91416 2.80125 2.05223 2.78111 2.04554 2.06679 2.06775 2.05716 2.06741 2.06439 2.06837 2.51372 2.04975 2.86874 2.77312 2.06397 2.63682 2.63457 2.62960 2.04455 2.63446 2.04725 2.63400 2.63056 2.04749 2.04696 2.63134 2.63297 2.63074 2.04648 2.63483 2.04581 2.63701 2.04848 2.63652 2.04873 2.04798 2.03729 2.10632 2.10409 2.04704 2.09853 2.00466 1.97819 2.13593 2.01959 2.15223 1.93783 1.98234 2.16503 2.00482 2.18525 2.01004 1.92792 1.91534 1.90723 1.98120 1.88334 1.88558 1.88857 1.92782 1.95008 1.91662 1.89201 1.88625 1.88946 2.17657 2.06154 2.04477 2.13317 1.99302 2.15698 2.00524 2.14100 2.13650 1.96030 1.82673 1.91560 1.94606 1.92590 1.88564 2.08594 2.08850 2.10866 2.07589 2.10239 2.10490 2.08461 2.09490 2.10363 2.13429 2.03624 2.11090 2.10121 2.09359 2.08838 2.08509 2.08026 2.11783 2.02737 2.13928 2.11468 2.08226 2.08211 2.11879 2.07530 2.10272 2.10514 2.10114 2.08422 2.09770 2.10609 2.08028 2.09681 2.08676 2.09876 2.09767 3.15498 3.11641 0.00872 -3.12785 1.33599 -2.83312 -0.81330 0.75385 -2.45095 -2.61426 0.59208 -0.05336 -2.60525 2.48279 -0.06911 0.05460 2.51721 -2.40368 0.05893 -2.70814 1.51316 -0.59649 -1.45096 2.77035 0.66070 1.01688 -1.04501 3.12853 2.66650 0.55886 -1.53797 1.46730 -0.64034 -2.73717 -1.03816 3.13739 1.04056 -0.00232 -2.50748 2.44031 -0.06485 2.85480 -0.31428 1.56186 -1.60723 -0.86519 2.24891 -0.94335 2.20334 0.32192 -2.81457 2.85196 -0.28453 -0.07399 3.10109 3.09486 -0.01325 0.87064 -2.25649 -1.17344 1.98262 3.01414 -0.11299 -3.13177 0.01254 -0.00482 3.13950 3.12962 -0.00305 0.00268 -3.12998 3.07927 0.00354 -0.06505 -3.14078 0.00080 -3.13908 3.13342 -0.00647 -3.07944 0.05973 -0.00015 3.13902 -0.00205 -3.14116 3.13784 -0.00127 -3.08141 0.06714 -0.00357 -3.13821 3.08933 -0.05973 0.01565 -3.13341 -0.01017 -3.13448 3.12432 0.00001 -0.01422 3.13241 3.13486 -0.00170 0.01153 -3.12814 3.13570 -0.00396 0.00083 3.14050 3.13734 -0.00618 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 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Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000003 0.002050 0.000309 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.070297e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 814 A 782 A 782 1276 814 126 126 3909.9361331752 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 -0.0669113334 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 3.222537 0.000000 4.187695 4.452953 0.000000 4.965250 6.338513 2.252270 0.000000 4.028671 4.595947 5.208542 5.920385 0.000000 6.415565 4.895512 3.312995 5.177403 5.962277 0.000000 4.687266 5.447953 3.105301 3.638710 7.518937 5.770152 0.000000 3.231857 4.271757 2.942344 3.775370 6.394397 5.685986 1.499767 0.000000 3.873606 5.272355 2.371972 2.374087 6.386215 5.571738 1.539963 1.542105 0.000000 5.628066 5.588570 3.084434 4.102233 7.974956 4.960091 1.515820 2.618868 2.649563 0.000000 5.639921 6.710715 4.548182 4.592849 8.798834 7.235410 1.517214 2.576351 2.576398 2.534186 0.000000 2.858625 2.854284 2.817011 4.391673 5.685271 4.847241 2.613013 1.482357 2.662041 3.065437 3.871686 0.000000 4.213136 5.315798 1.352434 1.218900 5.697126 4.608087 2.659912 2.675966 1.471697 3.129316 3.857018 3.204911 0.000000 1.912138 1.911090 3.353653 4.894927 4.678836 5.089771 3.836191 2.492459 3.515572 4.362270 5.035063 1.330203 3.833405 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6.134455 8.365652 7.299826 3.863299 3.400887 3.404739 2.155344 2.154446 1.083745 8.606403 9.871410 10.522755 9.717821 8.789532 11.681326 10.952517 10.969597 6.975088 9.004666 5.529859 9.399370 9.293397 7.508226 4.306852 4.301223 2.486520 2.484472 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:.0099,-1.5162,-1.9027;-1.0255,-2.1406,1.0844;2.0298,1.0752,.6937;3.0793,2.2583,-.9099;-2.7564,1.3583,-1.3413;.5709,1.7499,3.5907;4.2202,-1.0452,.1028;2.9025,-1.4862,-.4617;3.4422,-.086,-.8172;4.3616,-.7386,1.5805;5.4738,-1.6405,-.5103;1.7085,-1.7067,.3886;2.855,1.1878,-.3718;.4607,-1.7901,-.0648;1.4075,2.2938,1.1671;.2566,2.7353,.2811;.9496,1.9741,2.5242;-.7331,1.8161,-.069;.2102,4.0478,-.1867;-1.7763,2.2306,-.8914;-.8412,4.4443,-1.0118;-1.838,3.5396,-1.3663;-3.3284,.4257,-.4787;-3.7612,-.7634,-1.0598;-3.5352,.6838,.8748;-4.408,-1.7111,-.2715;-4.1714,-.2806,1.6553;-4.61,-1.4781,1.0894;2.9559,-2.1531,-1.3171;3.8446,.0119,-1.8173;5.192,-.044,1.7359;4.59,-1.6623,2.1208;3.468,-.2994,2.0205;6.3175,-.9531,-.3989;5.3416,-1.8548,-1.5734;5.7279,-2.5754,-.001;1.8572,-1.8345,1.4554;2.1558,3.086,1.2405;-.6903,.7985,.2958;.9912,4.7479,.0844;-.8843,5.4617,-1.3821;-2.6616,3.831,-2.0067;-3.5817,-.934,-2.1141;-3.2008,1.6153,1.3135;-4.7398,-2.6403,-.7206;-4.327,-.0882,2.7108;-5.1027,-2.2228,1.7036; 0.1761290 0.1234136 0.0983829 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 782 RedAO= T EigKep= 1.33D-06 NBF= 782 NBsUse= 780 1.00D-06 EigRej= 7.85D-07 NBFU= 780 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 800 800 800 800 800 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -6278.80103601222 -6278.80103601257 -0.000000000351 -6278.80103601 2 6.267811798266e+03 -2.275706248731e+04 6.300565620792e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245379432 LenY= 4244716022 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 47. Will process 48 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 14518 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 141 IRICut= 352 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 8.24D-14 1.00D-09 XBig12= 3.15D+02 5.78D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 8.24D-14 1.00D-09 XBig12= 6.91D+01 9.35D-01. 141 vectors produced by pass 2 Test12= 8.24D-14 1.00D-09 XBig12= 1.59D+00 8.36D-02. 141 vectors produced by pass 3 Test12= 8.24D-14 1.00D-09 XBig12= 1.07D-02 7.96D-03. 141 vectors produced by pass 4 Test12= 8.24D-14 1.00D-09 XBig12= 2.87D-05 4.51D-04. 134 vectors produced by pass 5 Test12= 8.24D-14 1.00D-09 XBig12= 5.46D-08 1.33D-05. 61 vectors produced by pass 6 Test12= 8.24D-14 1.00D-09 XBig12= 1.02D-10 8.51D-07. 3 vectors produced by pass 7 Test12= 8.24D-14 1.00D-09 XBig12= 1.87D-13 3.11D-08. 2 vectors produced by pass 8 Test12= 8.24D-14 1.00D-09 XBig12= 3.81D-16 1.37D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 905 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 441.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 454.761 44.549 443.802 3.026 -30.784 425.729 465.732 52.296 475.703 3.411 -37.092 487.272 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT230172.800S 2023-05-11T23:30:23.000 -482.84357 -482.84036 -62.49629 -62.49306 -56.31674 -56.31362 -56.31278 -56.31256 -56.30948 -56.30932 -19.19171 -19.17279 -19.12978 -14.33717 -10.32444 -10.29123 -10.27335 -10.24906 -10.24189 -10.23694 -10.20682 -10.20674 -10.20106 -10.20024 -10.19907 -10.18897 -10.18589 -10.18407 -10.18391 -10.17864 -10.17748 -10.17694 -10.17525 -10.17205 -10.15932 -10.15898 -8.70598 -8.70277 -6.53765 -6.53473 -6.52446 -6.52389 -6.52101 -6.52060 -2.64853 -2.64555 -2.64482 -2.64441 -2.64167 -2.64137 -2.63393 -2.63393 -2.63048 -2.63047 -1.13291 -1.08732 -1.04252 -0.93664 -0.89855 -0.88109 -0.86345 -0.85946 -0.81679 -0.78586 -0.77247 -0.76091 -0.75628 -0.75352 -0.73704 -0.72826 -0.69364 -0.67088 -0.64888 -0.63166 -0.61492 -0.59965 -0.59423 -0.57658 -0.55880 -0.55095 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0.18582 0.18946 0.19050 0.19385 0.19826 0.19878 0.20142 0.20221 0.20554 0.20690 0.20809 0.21053 0.21278 0.21630 0.21897 0.22019 0.22187 0.22494 0.22597 0.22621 0.22680 0.22808 0.23382 0.23486 0.23669 0.23776 0.23829 0.24125 0.24263 0.24681 0.24769 0.25193 0.25315 0.25529 0.25797 0.25907 0.26086 0.26488 0.26570 0.26609 0.26932 0.27139 0.27335 0.27972 0.28123 0.28375 0.28600 0.28749 0.29125 0.29169 0.29467 0.30104 0.30183 0.30474 0.30726 0.30805 0.31553 0.31700 0.31793 0.31862 0.32347 0.32630 0.32932 0.33392 0.33597 0.34307 0.34627 0.34841 0.35118 0.35415 0.35719 0.35964 0.36687 0.36820 0.37461 0.37521 0.38227 0.38975 0.39322 0.39613 0.40323 0.40700 0.40973 0.41258 0.41960 0.42388 0.42993 0.43976 0.44121 0.45039 0.45263 0.45865 0.46074 0.46889 0.47813 0.48500 0.48638 0.49901 0.50538 0.51261 0.51677 0.52201 0.52988 0.53261 0.54003 0.54207 0.55012 0.55526 0.55932 0.56090 0.56449 0.56701 0.56852 0.57945 0.57956 0.58096 0.59061 0.59679 0.59931 0.60390 0.60611 0.61327 0.61758 0.62047 0.62935 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1.37471 1.39391 1.39845 1.40327 1.41405 1.42240 1.42877 1.45103 1.46508 1.47557 1.48434 1.48583 1.48896 1.49532 1.50873 1.51556 1.52001 1.52555 1.52819 1.53663 1.54997 1.55413 1.56303 1.56919 1.57503 1.57639 1.57764 1.58481 1.58578 1.59238 1.60172 1.60302 1.61643 1.62807 1.63250 1.64264 1.65062 1.65856 1.66437 1.66675 1.67149 1.68054 1.68345 1.69201 1.69505 1.70484 1.70826 1.71783 1.72542 1.73006 1.74055 1.74553 1.74830 1.75324 1.76306 1.76756 1.76986 1.78095 1.78927 1.79518 1.81019 1.81931 1.82770 1.83312 1.83925 1.84853 1.85771 1.86392 1.87117 1.87877 1.89586 1.90663 1.91357 1.91871 1.92406 1.93110 1.93698 1.94117 1.94900 1.95069 1.95668 1.95744 1.97605 1.97956 1.98054 1.98715 2.00026 2.00417 2.01255 2.01454 2.01920 2.02508 2.03395 2.04683 2.05600 2.06296 2.07106 2.08228 2.08568 2.08788 2.09355 2.09506 2.10096 2.10389 2.11405 2.12296 2.13761 2.14652 2.16056 2.17245 2.18736 2.19094 2.20142 2.21136 2.21801 2.22984 2.23381 2.25693 2.26221 2.26766 2.28488 2.30295 2.32634 2.32901 2.34358 2.34716 2.35860 2.40396 2.41356 2.42085 2.43580 2.43730 2.44739 2.45672 2.46125 2.47478 2.48107 2.49504 2.50688 2.51635 2.52324 2.53157 2.54202 2.55860 2.56894 2.58931 2.61556 2.62922 2.63315 2.63876 2.65373 2.66424 2.66967 2.67834 2.70095 2.71123 2.72302 2.72464 2.72834 2.73561 2.73896 2.74640 2.76167 2.76236 2.76724 2.77295 2.77708 2.77764 2.78820 2.78891 2.79235 2.79979 2.80673 2.80917 2.82050 2.83015 2.83299 2.84042 2.84895 2.85595 2.85703 2.86886 2.87908 2.88733 2.89492 2.90259 2.91710 2.92445 2.92638 2.93927 2.94495 2.95221 2.95886 2.96721 2.97140 2.98651 2.99936 3.00664 3.01432 3.04799 3.06860 3.07170 3.08789 3.09660 3.10551 3.10646 3.11566 3.12796 3.13777 3.16164 3.16354 3.17616 3.19171 3.20637 3.22330 3.22970 3.24335 3.25948 3.28117 3.29734 3.32834 3.35080 3.35934 3.37969 3.39006 3.39792 3.41981 3.45389 3.46465 3.52121 3.54387 3.55325 3.58227 3.60493 3.62558 3.64207 3.65296 3.68213 3.70206 3.70642 3.73087 3.79075 3.80403 3.82896 3.84369 3.85666 3.91860 3.97560 3.99045 3.99953 4.01523 4.02706 4.03767 4.08735 4.10208 4.11211 4.14403 4.15550 4.17235 4.17858 4.18383 4.19264 4.21422 4.22434 4.23985 4.24787 4.26274 4.27564 4.29316 4.31395 4.34712 4.42178 4.55078 4.56628 4.57750 4.59578 4.64480 4.84466 4.85634 5.11632 5.16081 5.17057 5.24499 5.43528 5.44415 5.65291 5.87965 5.90544 6.83238 6.86651 7.61798 7.64051 7.67244 7.71949 7.77192 7.78233 23.57252 23.61343 23.63938 23.77751 23.80924 23.87917 23.88965 23.94794 23.95232 23.96018 23.97275 23.97645 23.99645 24.00520 24.07267 24.07732 24.09147 24.10432 24.18360 24.19820 24.22125 24.35253 35.87452 48.07700 48.10498 49.93656 49.98037 50.02012 289.81364 289.83563 289.86586 289.91473 289.98821 290.003341020 .904271020 .94043 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 0.018064 0.092931 0.172317 -0.305620 -0.010488 -0.319465 -0.197906 0.108790 -0.136861 -0.595861 -0.272536 -0.513482 -0.312736 0.090791 0.446976 0.805647 -0.469346 0.996123 -0.422361 -0.952811 -0.226847 -0.568515 -0.247895 -0.128768 0.154102 -0.169424 -0.214292 -0.209492 0.213453 0.205122 0.168960 0.171913 0.148797 0.167286 0.162799 0.172462 0.212745 0.245361 0.170083 0.165932 0.174735 0.172083 0.164337 0.180072 0.164474 0.166011 0.162343 -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 0.018064 0.092931 0.172317 -0.305620 -0.010488 -0.319465 -0.197906 0.322243 0.068261 -0.106191 0.230011 -0.300737 -0.312736 0.090791 0.692337 0.805647 -0.469346 1.166206 -0.256430 -0.952811 -0.052112 -0.396431 -0.247895 0.035569 0.334174 -0.004950 -0.048281 -0.047149 0.00000 1.39744013e+00 -5.79822987e-01 -3.57202031e-01 4.54760865e+02 4.45490447e+01 4.43802068e+02 3.02580125e+00 -3.07842274e+01 4.25728694e+02 -7.1980 -0.0075 -0.0035 0.0047 5.2460 9.1320 10.8931 24.0420 29.3713 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.6042 23.6767 28.9057 41.6483 47.3169 52.9542 62.4967 67.4791 69.8880 75.9668 89.9919 98.8537 122.4842 143.4006 160.3917 184.9016 193.7674 210.4119 215.6659 230.8339 242.9174 257.3904 270.1983 280.8449 314.5585 320.5995 321.7377 379.7270 395.7534 410.8594 420.1201 424.3267 427.9185 446.5646 462.8689 474.0996 498.0217 543.4955 553.0758 571.0777 583.5506 594.0573 627.0070 640.8360 664.7214 667.3610 700.8985 706.2666 721.6532 749.0341 756.8642 774.1113 796.3320 811.4228 838.7416 843.1207 853.1635 868.7441 886.5423 904.5125 917.2284 923.8716 953.3061 968.4862 975.8229 985.1210 986.7358 999.5675 1000.8301 1003.9337 1013.9440 1016.0111 1017.2377 1026.2971 1042.3544 1058.1907 1077.9550 1100.6230 1109.0009 1138.2901 1160.6508 1161.5642 1173.6068 1185.7992 1187.0268 1219.5236 1226.9253 1257.3312 1278.7874 1283.3233 1314.8310 1324.6131 1328.7123 1337.8993 1347.7382 1348.4697 1354.3195 1372.7844 1410.0586 1417.1965 1432.4816 1469.6278 1471.1522 1479.2884 1481.6851 1494.4608 1500.2835 1511.4143 1516.6633 1621.5038 1625.4176 1637.7111 1638.8697 1650.4298 1680.6076 2322.6289 3021.4398 3031.9942 3082.6980 3085.9987 3087.2589 3099.7949 3133.0414 3136.2566 3170.2717 3171.4987 3178.7183 3182.2177 3182.2485 3189.8614 3193.3159 3198.9228 3201.1447 3202.9025 3210.4207 10.4574 6.7853 8.9598 12.7832 12.5103 6.2177 6.6252 8.2638 4.0044 7.2872 7.2420 6.6453 3.9280 5.0594 5.4694 3.8590 3.7626 2.5510 2.4741 4.0721 2.9161 2.9163 2.8122 2.3272 5.6939 6.0723 5.0578 5.4085 3.0176 5.4279 3.0354 4.9274 5.3716 3.7890 3.4761 3.7580 3.1831 4.5390 7.3997 4.4359 7.7646 5.7212 6.3331 6.0676 4.8576 4.9506 2.1148 2.1674 4.9788 3.3925 3.6844 1.9822 5.6807 1.6886 1.2908 4.2811 5.0311 2.8090 1.9709 1.5526 1.4317 1.5105 2.7662 4.4114 1.9173 1.4245 1.3583 2.7146 1.3723 1.3019 5.7400 2.7882 2.2768 3.0785 2.0688 2.2255 1.3404 1.4944 1.6204 1.7333 2.5770 1.8745 1.0982 1.1372 1.1460 2.3426 2.9692 2.9440 2.3349 2.5945 1.1999 2.4253 1.9079 1.5356 1.9252 1.8619 2.0706 1.5142 1.3378 1.4545 1.7030 2.6608 1.0428 1.0494 2.3715 1.0904 1.1434 2.3146 2.3702 5.8586 6.1333 5.9115 6.4952 8.3034 11.1130 12.6704 1.0354 1.0398 1.1025 1.1019 1.0845 1.1029 1.0873 1.0974 1.0865 1.0886 1.0898 1.0889 1.0882 1.0933 1.0925 1.0943 1.0970 1.0974 1.0908 0.0005 0.0022 0.0044 0.0131 0.0165 0.0103 0.0152 0.0222 0.0115 0.0248 0.0346 0.0383 0.0347 0.0613 0.0829 0.0777 0.0832 0.0665 0.0678 0.1278 0.1014 0.1138 0.1210 0.1081 0.3319 0.3677 0.3085 0.4595 0.2785 0.5398 0.3157 0.5227 0.5795 0.4452 0.4388 0.4977 0.4652 0.7899 1.3336 0.8524 1.5578 1.1896 1.4669 1.4681 1.2646 1.2991 0.6121 0.6370 1.5277 1.1214 1.2435 0.6999 2.1225 0.6550 0.5350 1.7930 2.1576 1.2490 0.9127 0.7484 0.7097 0.7596 1.4811 2.4379 1.0757 0.8145 0.7792 1.5980 0.8099 0.7731 3.4769 1.6958 1.3881 1.9105 1.3244 1.4683 0.9177 1.0666 1.1742 1.3232 2.0453 1.4901 0.8912 0.9421 0.9514 2.0527 2.6334 2.7421 2.2497 2.5176 1.2222 2.5072 1.9846 1.6195 2.0603 1.9947 2.2376 1.6813 1.5671 1.7212 2.0589 3.3860 1.3298 1.3530 3.0675 1.4349 1.5164 3.1152 3.2123 9.0757 9.5471 9.3416 10.2785 13.3259 18.4933 40.2718 5.5692 5.6318 6.1730 6.1826 6.0900 6.2437 6.2883 6.3598 6.4339 6.4515 6.4881 6.4967 6.4928 6.5545 6.5637 6.5979 6.6234 6.6328 6.6241 0.7416 0.9715 0.5164 1.7869 1.7642 1.3701 0.5396 3.2673 0.7956 4.4630 2.9449 4.8035 0.9243 2.5876 2.0559 2.7496 3.1299 0.6679 2.1108 1.9318 2.2131 7.6256 1.1842 8.7323 2.9534 7.7093 5.9208 5.5190 4.6262 11.5932 1.8096 17.9785 22.3623 2.3432 8.1024 16.0343 27.4964 12.7973 8.5731 18.1323 1.0642 3.3497 2.7275 4.4066 7.7842 7.5970 77.7868 34.3340 45.6402 10.5063 90.2772 140.1727 16.7046 56.2746 4.9548 84.5937 23.8373 53.9227 8.4026 48.3608 8.1974 8.7771 71.5133 44.1339 13.7544 2.6132 0.2617 17.5869 1.2555 0.7096 0.2736 27.0103 18.3814 142.7498 22.6120 175.7874 114.9766 18.9112 4.6678 68.6887 37.8040 35.4159 2.3510 12.9102 26.6746 173.8079 86.5275 616.1816 331.4692 164.4858 3.8583 23.3186 19.1008 27.2026 6.8827 1.8733 54.6112 37.0438 12.0018 21.6122 18.2811 56.1279 2.2079 11.0816 20.1976 17.4254 0.4037 274.6825 32.1069 217.6230 25.8224 15.1724 10.5057 35.1691 964.7630 27.2027 43.1697 57.5011 11.8196 73.1565 7.9912 43.7932 2.8395 19.1760 0.6083 14.5229 14.6436 3.5874 2.0594 29.3796 8.5773 7.1954 0.9645 6.0884 5.5105 0.07 0.24 0.02 -0.00 -0.02 -0.06 -0.04 -0.07 -0.04 -0.01 -0.10 -0.04 -0.13 0.01 0.07 -0.05 -0.03 -0.06 0.02 -0.05 0.08 0.05 -0.10 0.04 0.02 -0.09 0.02 -0.05 -0.01 0.07 0.06 -0.02 0.14 0.03 -0.12 0.01 -0.01 -0.09 -0.02 0.03 0.01 -0.01 -0.03 -0.06 -0.06 -0.02 -0.06 -0.08 -0.04 -0.04 -0.06 -0.08 -0.03 0.01 0.05 -0.09 -0.17 -0.07 -0.03 -0.01 0.06 -0.09 -0.19 -0.00 -0.06 -0.10 -0.08 -0.01 0.09 -0.09 -0.01 0.10 -0.03 -0.01 0.10 -0.04 -0.02 0.13 0.02 -0.03 0.12 0.02 -0.03 0.14 0.10 -0.12 0.06 0.06 -0.11 0.04 -0.08 0.03 0.09 -0.03 0.01 0.10 -0.08 -0.04 0.03 0.04 0.00 0.15 0.11 -0.05 0.14 0.07 -0.01 0.16 0.02 -0.24 -0.00 -0.03 -0.07 -0.07 -0.13 -0.00 0.08 0.09 -0.12 -0.24 0.11 -0.12 -0.26 0.01 -0.06 -0.11 -0.13 -0.01 0.09 -0.02 -0.01 0.08 -0.05 -0.03 0.14 0.07 -0.03 0.13 0.06 -0.04 0.16 -0.05 -0.02 -0.04 0.02 -0.03 -0.01 0.03 0.05 0.09 0.12 0.14 0.22 0.01 -0.04 0.01 -0.20 -0.08 0.01 0.00 0.02 -0.04 -0.02 0.11 -0.06 0.03 0.11 0.04 0.03 -0.08 -0.02 -0.03 0.02 -0.10 -0.01 0.08 -0.05 0.07 0.10 0.13 -0.01 0.02 -0.04 -0.05 0.02 0.08 0.01 -0.01 0.00 -0.13 -0.04 0.04 -0.01 -0.01 0.04 0.07 -0.05 -0.11 0.04 -0.04 -0.04 0.13 -0.09 -0.20 0.11 -0.08 -0.16 0.01 -0.00 0.04 -0.01 -0.02 0.08 0.02 0.04 0.03 -0.01 0.01 0.11 0.01 0.06 0.07 0.00 0.05 0.10 -0.05 0.17 -0.11 0.02 0.17 0.04 0.07 -0.14 0.01 -0.03 -0.13 -0.08 0.06 -0.05 0.00 -0.00 -0.02 -0.06 -0.05 0.09 -0.11 -0.05 -0.02 -0.16 -0.00 0.10 -0.05 -0.08 0.04 0.16 -0.06 0.02 0.12 0.09 -0.05 -0.14 0.18 -0.12 -0.29 0.14 -0.11 -0.21 -0.01 -0.05 0.08 0.02 0.05 0.00 -0.02 0.00 0.14 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Gaussian 16 11-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C22H19Br2NO3)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 486.0482999999997 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oldchk=/home/valentin/Almacen/Insecticides/G3/Deltamethrin/gaussian/water/CONF5 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Deltamethrin CONF50 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 79 79 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 24.5000000 24.5000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 814 A 782 A 782 1276 814 126 126 3909.9361331752 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 -0.0669113334 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.222537 0.000000 4.187695 4.452953 0.000000 4.965250 6.338513 2.252270 0.000000 4.028671 4.595947 5.208542 5.920385 0.000000 6.415565 4.895512 3.312995 5.177403 5.962277 0.000000 4.687266 5.447953 3.105301 3.638710 7.518937 5.770152 0.000000 3.231857 4.271757 2.942344 3.775370 6.394397 5.685986 1.499767 0.000000 3.873606 5.272355 2.371972 2.374087 6.386215 5.571738 1.539963 1.542105 0.000000 5.628066 5.588570 3.084434 4.102233 7.974956 4.960091 1.515820 2.618868 2.649563 0.000000 5.639921 6.710715 4.548182 4.592849 8.798834 7.235410 1.517214 2.576351 2.576398 2.534186 0.000000 2.858625 2.854284 2.817011 4.391673 5.685271 4.847241 2.613013 1.482357 2.662041 3.065437 3.871686 0.000000 4.213136 5.315798 1.352434 1.218900 5.697126 4.608087 2.659912 2.675966 1.471697 3.129316 3.857018 3.204911 0.000000 1.912138 1.911090 3.353653 4.894927 4.678836 5.089771 3.836191 2.492459 3.515572 4.362270 5.035063 1.330203 3.833405 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5.517003 7.549448 7.034838 6.237757 7.787960 8.783830 6.804233 4.967542 6.438877 3.798615 2.407849 4.670376 2.794241 1.394095 2.406145 0.000000 5.409542 6.239465 5.027584 5.101904 2.366847 5.794619 7.738184 6.967732 6.428640 8.088376 9.001577 6.571240 5.342697 5.948365 4.301605 2.783583 5.035614 2.423616 2.417593 1.393853 1.392033 0.000000 4.116120 3.785844 5.523256 6.678494 1.393206 5.789482 7.712449 6.517641 6.798341 8.045596 9.041474 5.537999 6.231136 4.408850 5.350484 4.331732 5.451284 2.972665 5.072117 2.415972 4.756009 3.564468 0.000000 3.936769 3.738829 6.323840 7.479649 2.364424 6.834567 8.070520 6.729456 7.239279 8.541193 9.292823 5.736329 6.932209 4.457442 6.404831 5.493802 6.521602 4.099405 6.299337 3.596104 5.970655 4.723151 1.392447 0.000000 5.012179 3.784200 5.581688 7.029611 2.443854 5.037182 7.983177 6.923840 7.220807 8.054870 9.406548 5.783383 6.530199 4.792717 5.206579 4.351912 4.949686 3.166214 5.145022 2.933559 4.995838 4.007290 1.393310 2.426540 0.000000 4.713422 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6.134455 8.365652 7.299826 3.863299 3.400887 3.404739 2.155344 2.154446 1.083745 8.606403 9.871410 10.522755 9.717821 8.789532 11.681326 10.952517 10.969597 6.975088 9.004666 5.529859 9.399370 9.293397 7.508226 4.306852 4.301223 2.486520 2.484472 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:.0099,-1.5162,-1.9027;-1.0255,-2.1406,1.0844;2.0298,1.0752,.6937;3.0793,2.2583,-.9099;-2.7564,1.3583,-1.3413;.5709,1.7499,3.5907;4.2202,-1.0452,.1028;2.9025,-1.4862,-.4617;3.4422,-.086,-.8172;4.3616,-.7386,1.5805;5.4738,-1.6405,-.5103;1.7085,-1.7067,.3886;2.855,1.1878,-.3718;.4607,-1.7901,-.0648;1.4075,2.2938,1.1671;.2566,2.7353,.2811;.9496,1.9741,2.5242;-.7331,1.8161,-.069;.2102,4.0478,-.1867;-1.7763,2.2306,-.8914;-.8412,4.4443,-1.0118;-1.838,3.5396,-1.3663;-3.3284,.4257,-.4787;-3.7612,-.7634,-1.0598;-3.5352,.6838,.8748;-4.408,-1.7111,-.2715;-4.1714,-.2806,1.6553;-4.61,-1.4781,1.0894;2.9559,-2.1531,-1.3171;3.8446,.0119,-1.8173;5.192,-.044,1.7359;4.59,-1.6623,2.1208;3.468,-.2994,2.0205;6.3175,-.9531,-.3989;5.3416,-1.8548,-1.5734;5.7279,-2.5754,-.001;1.8572,-1.8345,1.4554;2.1558,3.086,1.2405;-.6903,.7985,.2958;.9912,4.7479,.0844;-.8843,5.4617,-1.3821;-2.6616,3.831,-2.0067;-3.5817,-.934,-2.1141;-3.2008,1.6153,1.3135;-4.7398,-2.6403,-.7206;-4.327,-.0882,2.7108;-5.1027,-2.2228,1.7036; 0.1761290 0.1234136 0.0983829 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 782 RedAO= T EigKep= 1.33D-06 NBF= 782 NBsUse= 780 1.00D-06 EigRej= 7.85D-07 NBFU= 780 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 800 800 800 800 800 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -6278.80103601254 -6278.80103601 1 6.267811798343e+03 -2.275706248720e+04 6.300565620601e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245379432 LenY= 4244716022 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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1.57764 1.58481 1.58578 1.59238 1.60172 1.60302 1.61643 1.62807 1.63250 1.64264 1.65062 1.65856 1.66437 1.66675 1.67149 1.68054 1.68345 1.69201 1.69505 1.70484 1.70826 1.71783 1.72542 1.73006 1.74055 1.74553 1.74830 1.75324 1.76306 1.76756 1.76986 1.78095 1.78927 1.79518 1.81019 1.81931 1.82770 1.83312 1.83925 1.84853 1.85771 1.86392 1.87117 1.87877 1.89586 1.90663 1.91357 1.91871 1.92406 1.93110 1.93698 1.94117 1.94900 1.95069 1.95668 1.95744 1.97605 1.97956 1.98054 1.98715 2.00026 2.00417 2.01255 2.01454 2.01920 2.02508 2.03395 2.04683 2.05600 2.06296 2.07106 2.08228 2.08568 2.08788 2.09355 2.09506 2.10096 2.10389 2.11405 2.12296 2.13761 2.14652 2.16056 2.17245 2.18736 2.19094 2.20142 2.21136 2.21801 2.22984 2.23381 2.25693 2.26221 2.26766 2.28488 2.30295 2.32634 2.32901 2.34358 2.34716 2.35860 2.40396 2.41356 2.42085 2.43580 2.43730 2.44739 2.45672 2.46125 2.47478 2.48107 2.49504 2.50688 2.51635 2.52324 2.53157 2.54202 2.55860 2.56894 2.58931 2.61556 2.62922 2.63315 2.63876 2.65373 2.66424 2.66967 2.67834 2.70095 2.71123 2.72302 2.72464 2.72834 2.73561 2.73896 2.74640 2.76167 2.76236 2.76724 2.77295 2.77708 2.77764 2.78820 2.78891 2.79235 2.79979 2.80673 2.80917 2.82050 2.83015 2.83299 2.84042 2.84895 2.85595 2.85703 2.86886 2.87908 2.88733 2.89492 2.90259 2.91710 2.92445 2.92638 2.93927 2.94495 2.95221 2.95886 2.96721 2.97140 2.98651 2.99936 3.00664 3.01432 3.04799 3.06860 3.07170 3.08789 3.09660 3.10551 3.10646 3.11566 3.12796 3.13777 3.16164 3.16354 3.17616 3.19171 3.20637 3.22330 3.22970 3.24335 3.25948 3.28117 3.29734 3.32834 3.35080 3.35934 3.37969 3.39006 3.39792 3.41981 3.45389 3.46465 3.52121 3.54387 3.55325 3.58227 3.60493 3.62558 3.64207 3.65296 3.68213 3.70206 3.70642 3.73087 3.79075 3.80403 3.82896 3.84369 3.85666 3.91860 3.97560 3.99045 3.99953 4.01523 4.02706 4.03767 4.08735 4.10208 4.11211 4.14403 4.15550 4.17235 4.17858 4.18383 4.19264 4.21422 4.22434 4.23985 4.24787 4.26274 4.27564 4.29316 4.31395 4.34712 4.42178 4.55078 4.56628 4.57750 4.59578 4.64480 4.84466 4.85634 5.11632 5.16081 5.17057 5.24499 5.43528 5.44415 5.65291 5.87965 5.90544 6.83238 6.86651 7.61798 7.64051 7.67244 7.71949 7.77192 7.78233 23.57252 23.61343 23.63938 23.77751 23.80924 23.87917 23.88965 23.94794 23.95232 23.96018 23.97275 23.97645 23.99645 24.00520 24.07267 24.07732 24.09147 24.10432 24.18360 24.19820 24.22125 24.35253 35.87452 48.07700 48.10498 49.93656 49.98037 50.02012 289.81364 289.83563 289.86586 289.91473 289.98821 290.003341020 .904271020 .94043 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 0.018064 0.092931 0.172317 -0.305620 -0.010488 -0.319465 -0.197906 0.108790 -0.136861 -0.595861 -0.272536 -0.513482 -0.312736 0.090791 0.446976 0.805647 -0.469346 0.996123 -0.422361 -0.952811 -0.226847 -0.568515 -0.247895 -0.128768 0.154102 -0.169424 -0.214292 -0.209492 0.213453 0.205122 0.168960 0.171913 0.148797 0.167286 0.162799 0.172462 0.212745 0.245361 0.170083 0.165932 0.174735 0.172083 0.164337 0.180072 0.164475 0.166011 0.162343 -0.00000 3.5519 -1.4738 -0.9079 3.9513 -172.8529 -175.3238 -203.6090 -7.8422 2.1100 -0.3068 11.0757 8.6047 -19.6804 -7.8422 2.1100 -0.3068 82.9734 -29.4433 -117.6409 -26.3311 -115.5461 26.5981 -22.5260 -77.9215 -17.0675 28.0263 -8583.9811 -4325.9679 -2499.1303 38.2297 -54.8484 57.6198 -69.1871 -95.3598 -122.2892 -2147.2281 -1707.0454 -1183.4562 56.3764 103.3774 4.3396 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ11 VALENTIN 2023-05-11T00:00:00.000 0 Wavefunction Deltamethrin CONF50 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-6278.801036 RMSD=5.402e-09 Dipole=-1.4753609,0.0238323,-0.4892533 Quadrupole=5.8594774,-11.5766982,5.7172209,-7.253502,6.615032,1.0142345 PG=C01 [X(C22H19Br2N1O3)] 0 -0.7822415554 -2.005195776 -1.1184021204 0 1.0812865091 0.3802329715 -2.223723643 0 -1.7193691447 1.4383957553 1.0725478279 0 -3.1305117278 0.4348461422 2.5127858385 0 2.2103985511 -1.9424905508 1.5779587286 0 0.6061740403 3.7908756019 1.25590567 0 -4.1236922007 1.2736834303 -0.8857660723 0 -3.0783692293 0.2648476861 -1.2583945769 0 -3.6052217594 0.3018621354 0.190447925 0 -3.7800128816 2.7481901522 -0.8121054687 0 -5.5428483796 1.0098161609 -1.3530001535 0 -1.6977579446 0.653549721 -1.6328354207 0 -2.8240632272 0.7158809488 1.3669992881 0 -0.6600502707 -0.1779212519 -1.6683196166 0 -0.9000163572 1.859761999 2.1894476741 0 -0.0523945173 0.7280032529 2.7418989813 0 -0.0676497766 2.9422606702 1.6520073111 0 0.7157328978 -0.0444193235 1.8699331964 0 -0.0639712146 0.4618752083 4.1103687862 0 1.4790428034 -1.0863039246 2.3877906637 0 0.7050584747 -0.5877134088 4.6108271149 0 1.4795508889 -1.3643326463 3.753633697 0 2.9564279709 -1.4473403552 0.5105831335 0 3.1065722654 -2.2989315548 -0.5808189892 0 3.5887403855 -0.2063699158 0.5491340583 0 3.8995746639 -1.8992432407 -1.6529305435 0 4.3681072331 0.1869895082 -0.5380212719 0 4.5278979233 -0.6533212982 -1.6402430427 0 -3.4388115114 -0.6158067169 -1.7817597248 0 -4.2895636874 -0.4950196713 0.4519000414 0 -4.472509419 3.2555094802 -0.1344275271 0 -3.8922573225 3.1952708209 -1.8044828785 0 -2.7664995262 2.9411092419 -0.4647939715 0 -6.2620324922 1.4791528555 -0.6752181507 0 -5.7608083631 -0.0595970777 -1.400459251 0 -5.6898400008 1.4343674887 -2.3510764781 0 -1.5175201506 1.682920459 -1.9234168454 0 -1.5333483451 2.2781494749 2.9747894251 0 0.7188993243 0.1660264795 0.8086725349 0 -0.6734061009 1.0629330167 4.7744323988 0 0.7004573695 -0.8033634353 5.6726241197 0 2.0824779323 -2.1836895138 4.1257468654 0 2.5987051755 -3.2554091467 -0.5804493696 0 3.4703950912 0.4437853723 1.4066373103 0 4.0123598019 -2.5579522825 -2.5064271802 0 4.855222451 1.1552999143 -0.5166022409 0 5.1346387312 -0.3392480308 -2.4815078082 Gaussian 16 11-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C22H19Br2NO3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 486.0482999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nBr0Br0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7822,-2.0052,-1.1184;1.0813,.3802,-2.2237;-1.7194,1.4384,1.0725;-3.1305,.4348,2.5128;2.2104,-1.9425,1.578;.6062,3.7909,1.2559;-4.1237,1.2737,-.8858;-3.0784,.2648,-1.2584;-3.6052,.3019,.1904;-3.78,2.7482,-.8121;-5.5428,1.0098,-1.353;-1.6978,.6535,-1.6328;-2.8241,.7159,1.367;-.6601,-.1779,-1.6683;-.9,1.8598,2.1894;-.0524,.728,2.7419;-.0677,2.9423,1.652;.7157,-.0444,1.8699;-.064,.4619,4.1104;1.479,-1.0863,2.3878;.7051,-.5877,4.6108;1.4796,-1.3643,3.7536;2.9564,-1.4473,.5106;3.1066,-2.2989,-.5808;3.5887,-.2064,.5491;3.8996,-1.8992,-1.6529;4.3681,.187,-.538;4.5279,-.6533,-1.6402;-3.4388,-.6158,-1.7818;-4.2896,-.495,.4519;-4.4725,3.2555,-.1344;-3.8923,3.1953,-1.8045;-2.7665,2.9411,-.4648;-6.262,1.4792,-.6752;-5.7608,-.0596,-1.4005;-5.6898,1.4344,-2.3511;-1.5175,1.6829,-1.9234;-1.5333,2.2781,2.9748;.7189,.166,.8087;-.6734,1.0629,4.7744;.7005,-.8034,5.6726;2.0825,-2.1837,4.1257;2.5987,-3.2554,-.5804;3.4704,.4438,1.4066;4.0124,-2.558,-2.5064;4.8552,1.1553,-.5166;5.1346,-.3392,-2.4815; oldchk=/home/valentin/Almacen/Insecticides/G3/Deltamethrin/gaussian/water/CONF5 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum Deltamethrin CONF50 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 79 79 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 24.5000000 24.5000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 814 A 782 A 782 1276 814 126 126 3909.9361331752 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 -0.0669113334 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.222537 0.000000 4.187695 4.452953 0.000000 4.965250 6.338513 2.252270 0.000000 4.028671 4.595947 5.208542 5.920385 0.000000 6.415565 4.895512 3.312995 5.177403 5.962277 0.000000 4.687266 5.447953 3.105301 3.638710 7.518937 5.770152 0.000000 3.231857 4.271757 2.942344 3.775370 6.394397 5.685986 1.499767 0.000000 3.873606 5.272355 2.371972 2.374087 6.386215 5.571738 1.539963 1.542105 0.000000 5.628066 5.588570 3.084434 4.102233 7.974956 4.960091 1.515820 2.618868 2.649563 0.000000 5.639921 6.710715 4.548182 4.592849 8.798834 7.235410 1.517214 2.576351 2.576398 2.534186 0.000000 2.858625 2.854284 2.817011 4.391673 5.685271 4.847241 2.613013 1.482357 2.662041 3.065437 3.871686 0.000000 4.213136 5.315798 1.352434 1.218900 5.697126 4.608087 2.659912 2.675966 1.471697 3.129316 3.857018 3.204911 0.000000 1.912138 1.911090 3.353653 4.894927 4.678836 5.089771 3.836191 2.492459 3.515572 4.362270 5.035063 1.330203 3.833405 0.000000 5.088579 5.058720 1.447879 2.666466 4.950326 2.620937 4.493608 4.379108 3.706911 4.253587 5.901460 4.086709 2.384710 4.369451 0.000000 4.785915 5.105251 2.463777 3.100522 3.688703 3.467431 5.480254 5.037200 4.394779 5.532381 6.855122 4.674512 3.093969 4.543124 1.518072 0.000000 5.715167 4.785951 2.307717 4.050826 5.390342 1.153725 5.067142 4.970253 4.649976 4.459950 6.537753 4.322689 3.554689 4.594676 1.467474 2.468002 0.000000 3.875399 4.131826 2.960454 3.928938 2.433505 3.885681 5.722876 4.927199 4.648788 5.933273 7.118185 4.310625 3.655291 3.798662 2.517666 1.395343 3.095390 0.000000 5.826010 6.437314 3.594759 3.457842 4.167353 4.436135 6.488585 6.160279 5.285058 6.577762 7.756722 5.974144 3.899834 5.844475 2.518531 1.394155 3.492258 2.425660 0.000000 4.272137 4.855410 4.281800 4.855668 1.386998 5.082317 6.904807 5.990850 5.710085 7.252610 8.227648 5.411524 4.775626 4.674709 3.791908 2.400501 4.377553 1.391525 2.782989 0.000000 6.086492 6.912999 4.743668 4.489878 3.646884 5.517003 7.549448 7.034838 6.237757 7.787960 8.783830 6.804233 4.967542 6.438877 3.798615 2.407849 4.670376 2.794241 1.394095 2.406145 0.000000 5.409542 6.239465 5.027584 5.101904 2.366847 5.794619 7.738184 6.967732 6.428640 8.088376 9.001577 6.571240 5.342697 5.948365 4.301605 2.783583 5.035614 2.423616 2.417593 1.393853 1.392033 0.000000 4.116120 3.785844 5.523256 6.678494 1.393206 5.789482 7.712449 6.517641 6.798341 8.045596 9.041474 5.537999 6.231136 4.408850 5.350484 4.331732 5.451284 2.972665 5.072117 2.415972 4.756009 3.564468 0.000000 3.936769 3.738829 6.323840 7.479649 2.364424 6.834567 8.070520 6.729456 7.239279 8.541193 9.292823 5.736329 6.932209 4.457442 6.404831 5.493802 6.521602 4.099405 6.299337 3.596104 5.970655 4.723151 1.392447 0.000000 5.012179 3.784200 5.581688 7.029611 2.443854 5.037182 7.983177 6.923840 7.220807 8.054870 9.406548 5.783383 6.530199 4.792717 5.206579 4.351912 4.949686 3.166214 5.145022 2.933559 4.995838 4.007290 1.393310 2.426540 0.000000 4.713422 3.669409 7.081002 8.498428 3.646071 7.189247 8.661918 7.316464 8.035227 9.015636 9.884935 6.152015 7.820880 4.873742 7.206252 6.467999 7.078251 5.097822 7.382425 4.779882 7.152601 5.947569 2.403026 1.392130 2.794911 0.000000 5.627487 3.698936 6.420072 8.099268 3.696994 5.509838 8.568109 7.481645 8.007362 8.545568 9.978390 6.181506 7.458964 5.166537 6.163634 5.530950 5.662480 4.380826 6.428562 4.304456 6.366218 5.400802 2.400717 2.788029 1.394292 2.411413 0.000000 5.504313 3.645245 7.124806 8.779692 4.170082 6.596854 8.895650 7.670994 8.391153 9.015402 10.211193 6.361349 8.060369 5.209760 7.102420 6.487704 6.699715 5.217729 7.443014 5.070310 7.327638 6.236334 2.779575 2.418797 2.423872 1.395447 1.395187 0.000000 3.070474 4.649593 3.914499 4.431934 6.705324 6.708813 2.200463 1.085994 2.181608 3.517545 2.693224 2.159794 3.473614 2.815338 5.323947 5.808368 5.984591 5.560718 6.875182 6.464658 7.618242 7.442524 6.844368 6.864198 7.415335 7.450887 7.946027 7.968055 0.000000 4.128897 6.063915 3.275546 2.540729 6.753717 6.556186 2.223775 2.229237 1.082452 3.517920 2.663253 3.518919 2.109829 4.215359 4.478069 4.969254 5.574918 5.221767 5.670597 6.113437 6.500117 6.703718 7.308540 7.682671 7.884190 8.571123 8.740729 9.063650 2.393241 0.000000 6.500869 6.593711 3.512616 4.094489 8.637866 5.292700 2.147980 3.485827 3.095443 1.093696 2.770141 4.088357 3.379552 5.355009 4.484553 5.847987 4.763640 6.467213 6.727399 7.786777 8.005936 8.478619 8.816005 9.407102 8.799751 9.948322 9.366707 9.927425 4.332358 3.800489 0.000000 6.098177 5.730300 4.010656 5.180638 8.664867 5.473263 2.142452 3.089985 3.526181 1.094209 2.775698 3.362386 4.164938 4.673770 5.166098 6.442169 5.161295 6.725362 7.557294 8.047230 8.752285 8.974351 8.591732 8.981494 8.548450 9.310730 8.881853 9.259463 3.838026 4.343657 1.769013 0.000000 5.369396 4.945440 2.391244 3.908944 7.265803 3.880443 2.190776 2.808815 2.845773 1.088601 3.496701 2.781988 2.882780 3.951450 3.420244 4.748377 3.429962 5.146870 5.863649 6.510140 7.089868 7.372985 7.277482 7.871751 7.164060 8.323294 7.648082 8.216438 3.852019 3.868725 1.765916 1.768246 0.000000 6.508856 7.584842 4.867457 4.589158 9.410980 7.499704 2.158483 3.456927 3.032167 2.790988 1.094025 4.736164 4.070979 5.925736 6.091173 7.127448 6.776949 7.582102 7.896370 8.711363 8.986355 9.361210 9.744255 10.102158 10.068652 10.753034 10.709266 11.040893 3.685630 3.009715 2.578816 3.136261 3.794779 0.000000 5.352666 6.905467 4.969203 4.740930 8.715297 7.900689 2.173176 2.705721 2.703367 3.486170 1.092430 4.131701 4.109095 5.109157 6.340242 7.096861 7.123255 7.255431 7.943243 8.235315 8.844315 8.982751 9.031507 9.182422 9.551781 9.837227 10.168556 10.308612 2.417939 2.405283 3.775246 3.774769 4.341151 1.773401 0.000000 6.118382 6.853873 5.242696 5.586265 9.447447 7.629105 2.150761 3.062925 3.476715 2.782445 1.094535 4.130650 4.748999 5.325825 6.613602 7.630081 7.064520 7.812496 8.622437 8.955642 9.667039 9.823460 9.552554 9.718446 9.858767 10.176308 10.295894 10.453033 3.097493 3.679672 3.116406 2.575043 3.791339 1.771415 1.772185 0.000000 3.845892 2.922495 3.012696 4.882553 6.269020 4.365964 2.834842 2.211207 3.276316 2.736546 4.120887 1.084678 3.670022 2.064718 4.162720 4.982332 4.058537 4.728702 6.325372 5.935866 7.265809 7.106130 5.978219 6.248195 5.979701 6.499998 6.228783 6.487318 2.999262 4.250856 3.795455 2.817929 2.295772 4.910185 4.616855 4.201538 0.000000 5.972054 6.120698 2.087657 2.482367 5.812106 3.133761 4.756335 4.935618 3.993861 4.428206 6.034445 4.888411 2.586816 5.324791 1.092208 2.156482 2.083043 3.416636 2.597588 4.553967 3.987512 4.790807 6.333220 7.424344 6.188088 8.269405 7.179134 8.162766 5.884771 4.653188 4.388750 5.408050 3.713612 6.026724 6.517613 6.808321 4.934265 0.000000 3.268218 3.061476 2.762916 4.218321 2.694850 3.654074 5.248687 4.324556 4.370203 5.434584 6.677896 3.469708 3.628588 2.855747 2.719590 2.155940 3.006218 1.081930 3.406114 2.154011 3.876170 3.404906 2.774589 3.702389 2.905517 4.521230 3.889825 4.601846 4.960661 5.064481 6.114333 6.104725 4.633660 7.256696 6.849656 7.257041 3.842766 3.771703 0.000000 6.644604 7.247014 3.865095 3.398074 5.250366 4.632389 6.632250 6.543378 5.494332 6.610636 7.826859 6.501536 4.044301 6.561170 2.714486 2.151517 3.694368 3.404710 1.083357 3.866305 2.156749 3.401305 6.136577 7.366756 6.134343 8.426009 7.376062 8.434877 7.310902 5.847059 6.583121 7.628237 5.946266 7.816948 8.079048 8.722124 6.779240 2.335587 4.297698 0.000000 7.054136 7.993637 5.660543 5.118014 4.510412 6.373643 8.402323 7.966155 7.057950 8.645222 9.572141 7.825840 5.767907 7.492103 4.667577 3.391315 5.548428 3.877717 2.150772 3.387681 1.083485 2.145739 5.670165 6.865250 5.911745 8.068399 7.280424 8.255292 8.528573 7.228509 8.772450 9.643093 7.981777 9.694393 9.608832 10.498720 8.294629 4.665182 4.959645 2.485420 0.000000 5.978259 6.920394 6.074172 6.052572 2.562375 6.790500 8.693977 7.849755 7.349454 9.114528 9.917699 7.449925 6.331851 6.716828 5.384610 3.866610 6.084226 3.396051 3.406830 2.142167 2.163268 1.083206 3.791491 4.818071 4.355546 6.064311 5.709199 6.447383 8.236597 7.546633 9.523751 9.989910 8.417197 10.300317 9.826895 10.744697 8.031378 5.857210 4.287598 4.307696 2.491608 0.000000 3.644616 4.268583 6.588624 7.483984 2.556025 7.549338 8.111506 6.714238 7.192856 8.762700 9.223550 5.903141 6.997865 4.612362 6.788104 5.825281 7.106646 4.456503 6.550712 3.843060 6.136110 4.859316 2.141829 1.082949 3.398936 2.163715 3.870748 3.408197 6.697929 7.492246 9.622529 9.232666 8.197295 10.046777 8.987052 9.686543 6.567646 7.767487 4.143616 7.617713 6.979742 4.854210 0.000000 5.518899 4.346424 5.294763 6.692953 2.703933 4.407890 7.975839 7.072533 7.180781 7.924741 9.443228 5.999350 6.300461 5.186758 4.660287 3.778062 4.338242 2.835692 4.449970 2.696167 4.356364 3.569474 2.154862 3.406589 1.082598 3.877491 2.157204 3.406675 7.682822 7.874633 8.565653 8.490619 6.974076 10.006311 9.661693 9.950456 6.124052 5.555307 2.829389 5.375544 5.237039 4.027840 4.288636 0.000000 5.021987 4.159813 7.850642 9.228757 4.506447 8.128030 9.138015 7.733319 8.572002 9.578463 10.264569 6.609263 8.512232 5.310215 8.105485 7.407068 8.011953 6.028111 8.337735 5.704105 8.091687 6.857712 3.383903 2.143714 3.878898 1.084009 3.396452 2.154918 7.734147 9.051482 10.555365 9.801800 8.964423 11.189937 10.147894 10.492637 6.993173 9.175320 5.408958 9.384995 8.996897 6.917387 2.488826 4.961474 0.000000 6.490909 4.213975 6.769845 8.571359 4.580239 5.304946 8.987280 8.017795 8.532725 8.785893 10.432670 6.666279 7.919121 5.789833 6.398574 5.906362 5.668401 4.926485 6.788826 4.985868 6.822938 5.998218 3.381459 3.872159 2.143342 3.396283 1.084143 2.154256 8.574873 9.342840 9.568883 9.074058 7.828310 11.123102 10.721814 10.707078 6.547470 7.366440 4.454681 7.653059 7.707461 6.355184 4.954826 2.474439 4.296285 0.000000 6.296262 4.124775 7.922673 9.687874 5.253650 7.178661 9.532294 8.325529 9.161634 9.580720 10.821379 6.956115 8.903103 5.853693 7.941696 7.438301 7.410672 6.208759 8.433278 6.134455 8.365652 7.299826 3.863299 3.400887 3.404739 2.155344 2.154446 1.083745 8.606403 9.871410 10.522755 9.717821 8.789532 11.681326 10.952517 10.969597 6.975088 9.004666 5.529859 9.399370 9.293397 7.508226 4.306852 4.301223 2.486520 2.484472 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:.0099,-1.5162,-1.9027;-1.0255,-2.1406,1.0844;2.0298,1.0752,.6937;3.0793,2.2583,-.9099;-2.7564,1.3583,-1.3413;.5709,1.7499,3.5907;4.2202,-1.0452,.1028;2.9025,-1.4862,-.4617;3.4422,-.086,-.8172;4.3616,-.7386,1.5805;5.4738,-1.6405,-.5103;1.7085,-1.7067,.3886;2.855,1.1878,-.3718;.4607,-1.7901,-.0648;1.4075,2.2938,1.1671;.2566,2.7353,.2811;.9496,1.9741,2.5242;-.7331,1.8161,-.069;.2102,4.0478,-.1867;-1.7763,2.2306,-.8914;-.8412,4.4443,-1.0118;-1.838,3.5396,-1.3663;-3.3284,.4257,-.4787;-3.7612,-.7634,-1.0598;-3.5352,.6838,.8748;-4.408,-1.7111,-.2715;-4.1714,-.2806,1.6553;-4.61,-1.4781,1.0894;2.9559,-2.1531,-1.3171;3.8446,.0119,-1.8173;5.192,-.044,1.7359;4.59,-1.6623,2.1208;3.468,-.2994,2.0205;6.3175,-.9531,-.3989;5.3416,-1.8548,-1.5734;5.7279,-2.5754,-.001;1.8572,-1.8345,1.4554;2.1558,3.086,1.2405;-.6903,.7985,.2958;.9912,4.7479,.0844;-.8843,5.4617,-1.3821;-2.6616,3.831,-2.0067;-3.5817,-.934,-2.1141;-3.2008,1.6153,1.3135;-4.7398,-2.6403,-.7206;-4.327,-.0882,2.7108;-5.1027,-2.2228,1.7036; 0.1761290 0.1234136 0.0983829 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 782 RedAO= T EigKep= 1.33D-06 NBF= 782 NBsUse= 780 1.00D-06 EigRej= 7.85D-07 NBFU= 780 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 800 800 800 800 800 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -6278.80103601254 -6278.80103601 1 6.267811798343e+03 -2.275706248720e+04 6.300565620601e+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 4.3548 284.71 0.0074 0.000 125 127 -0.39394 125 128 0.22901 126 127 0.50205 126 128 -0.17657 -6278.64099967 2 Singlet-A 4.4145 280.86 0.0398 0.000 126 127 0.28685 126 128 0.61641 3 Singlet-A 4.4875 276.29 0.0074 0.000 125 127 0.46680 125 128 -0.23655 126 127 0.39424 126 128 -0.25168 4 Singlet-A 4.7693 259.97 0.0079 0.000 126 129 0.69065 5 Singlet-A 4.9013 252.96 0.0135 0.000 125 127 0.33051 125 128 0.61516 6 Singlet-A 4.9188 252.06 0.0936 0.000 126 130 0.64749 126 131 -0.16451 7 Singlet-A 5.0501 245.51 0.0650 0.000 124 128 0.17197 124 130 0.15061 124 133 -0.11799 126 130 0.21173 126 131 0.54012 126 132 0.15660 8 Singlet-A 5.1251 241.91 0.1286 0.000 123 128 -0.11311 124 127 0.22832 124 128 -0.14045 125 129 0.60354 9 Singlet-A 5.1618 240.20 0.0272 0.000 124 127 0.57424 124 128 -0.23396 125 129 -0.24569 126 131 0.14654 10 Singlet-A 5.2245 237.31 0.0163 0.000 122 127 -0.12572 122 128 -0.11427 122 130 0.19100 123 127 0.26272 123 128 0.42585 123 130 0.13063 124 127 -0.11146 124 128 -0.28286 125 129 0.10212 126 131 0.16299 PT80791.100S 2023-05-12T00:27:58.000 -482.84357 -482.84036 -62.49629 -62.49306 -56.31674 -56.31362 -56.31278 -56.31256 -56.30948 -56.30932 -19.19171 -19.17279 -19.12978 -14.33717 -10.32444 -10.29123 -10.27335 -10.24906 -10.24189 -10.23694 -10.20682 -10.20674 -10.20106 -10.20024 -10.19907 -10.18897 -10.18589 -10.18407 -10.18391 -10.17864 -10.17748 -10.17694 -10.17525 -10.17205 -10.15932 -10.15898 -8.70598 -8.70277 -6.53765 -6.53473 -6.52446 -6.52389 -6.52101 -6.52060 -2.64853 -2.64555 -2.64482 -2.64441 -2.64167 -2.64137 -2.63393 -2.63393 -2.63048 -2.63047 -1.13291 -1.08732 -1.04252 -0.93664 -0.89855 -0.88109 -0.86345 -0.85946 -0.81679 -0.78586 -0.77247 -0.76091 -0.75628 -0.75352 -0.73704 -0.72826 -0.69364 -0.67088 -0.64888 -0.63166 -0.61492 -0.59965 -0.59423 -0.57658 -0.55880 -0.55095 -0.54043 -0.51838 -0.50580 -0.49642 -0.49302 -0.48952 -0.48304 -0.47753 -0.47537 -0.46202 -0.45291 -0.44535 -0.44151 -0.43753 -0.42904 -0.42120 -0.41833 -0.41197 -0.40941 -0.40286 -0.39689 -0.38941 -0.38401 -0.38234 -0.38034 -0.37601 -0.37416 -0.36919 -0.36328 -0.36256 -0.35874 -0.34982 -0.34705 -0.34085 -0.32988 -0.32416 -0.31393 -0.30565 -0.30191 -0.28993 -0.28344 -0.27131 -0.26502 -0.26083 -0.24750 -0.23226 -0.04685 -0.04571 -0.03666 -0.02707 -0.01858 -0.01260 -0.00785 -0.00357 -0.00012 0.00314 0.01198 0.01380 0.01560 0.01945 0.02797 0.02927 0.03118 0.03548 0.03720 0.04592 0.04677 0.04866 0.05123 0.05257 0.05369 0.06006 0.06259 0.06954 0.07195 0.07443 0.07716 0.07933 0.08203 0.08391 0.08818 0.09071 0.09409 0.09957 0.10079 0.10364 0.10706 0.10792 0.11233 0.11368 0.11655 0.11835 0.12291 0.12388 0.12582 0.12946 0.13185 0.13417 0.13749 0.13785 0.13995 0.14198 0.14541 0.14607 0.14910 0.15353 0.15573 0.15808 0.16067 0.16342 0.16666 0.16931 0.17056 0.17421 0.17595 0.17921 0.18176 0.18251 0.18582 0.18946 0.19050 0.19385 0.19826 0.19878 0.20142 0.20221 0.20554 0.20690 0.20809 0.21053 0.21278 0.21630 0.21897 0.22019 0.22187 0.22494 0.22597 0.22621 0.22680 0.22808 0.23382 0.23486 0.23669 0.23776 0.23829 0.24125 0.24263 0.24681 0.24769 0.25193 0.25315 0.25529 0.25797 0.25907 0.26086 0.26488 0.26570 0.26609 0.26932 0.27139 0.27335 0.27972 0.28123 0.28375 0.28600 0.28749 0.29125 0.29169 0.29467 0.30104 0.30183 0.30474 0.30726 0.30805 0.31553 0.31700 0.31793 0.31862 0.32347 0.32630 0.32932 0.33392 0.33597 0.34307 0.34627 0.34841 0.35118 0.35415 0.35719 0.35964 0.36687 0.36820 0.37461 0.37521 0.38227 0.38975 0.39322 0.39613 0.40323 0.40700 0.40973 0.41258 0.41960 0.42388 0.42993 0.43976 0.44121 0.45039 0.45263 0.45865 0.46074 0.46889 0.47813 0.48500 0.48638 0.49901 0.50538 0.51261 0.51677 0.52201 0.52988 0.53261 0.54003 0.54207 0.55012 0.55526 0.55932 0.56090 0.56449 0.56701 0.56852 0.57945 0.57956 0.58096 0.59061 0.59679 0.59931 0.60390 0.60611 0.61327 0.61758 0.62047 0.62935 0.63048 0.63650 0.63875 0.64216 0.64470 0.65152 0.65321 0.65759 0.66431 0.66629 0.67063 0.67238 0.67993 0.68181 0.68595 0.68756 0.69078 0.69400 0.69879 0.70217 0.70654 0.70769 0.71077 0.71392 0.71623 0.72203 0.72294 0.72961 0.72992 0.73373 0.73993 0.74235 0.74539 0.74740 0.75471 0.75789 0.76097 0.76603 0.76817 0.77812 0.77962 0.78081 0.79194 0.79637 0.80100 0.80191 0.80412 0.80947 0.81830 0.82511 0.82666 0.83077 0.83314 0.83702 0.84296 0.84856 0.85022 0.85847 0.86086 0.86961 0.87183 0.87873 0.88883 0.89604 0.89781 0.90396 0.90835 0.91680 0.92095 0.92921 0.93474 0.94196 0.94891 0.95333 0.96145 0.96465 0.96843 0.97145 0.97347 0.99019 0.99875 1.00339 1.00927 1.01935 1.02662 1.03216 1.03770 1.04330 1.04888 1.05688 1.06246 1.07080 1.07404 1.07732 1.08813 1.09179 1.09777 1.10521 1.11113 1.11438 1.12653 1.13526 1.13948 1.14336 1.14948 1.15357 1.16552 1.17971 1.19206 1.20133 1.21004 1.22884 1.23363 1.23611 1.26161 1.27988 1.29475 1.30342 1.30979 1.31723 1.33437 1.34291 1.34812 1.36183 1.36539 1.37471 1.39391 1.39845 1.40327 1.41405 1.42240 1.42877 1.45103 1.46508 1.47557 1.48434 1.48583 1.48896 1.49532 1.50873 1.51556 1.52001 1.52555 1.52819 1.53663 1.54997 1.55413 1.56303 1.56919 1.57503 1.57639 1.57764 1.58481 1.58578 1.59238 1.60172 1.60302 1.61643 1.62807 1.63250 1.64264 1.65062 1.65856 1.66437 1.66675 1.67149 1.68054 1.68345 1.69201 1.69505 1.70484 1.70826 1.71783 1.72542 1.73006 1.74055 1.74553 1.74830 1.75324 1.76306 1.76756 1.76986 1.78095 1.78927 1.79518 1.81019 1.81931 1.82770 1.83312 1.83925 1.84853 1.85771 1.86392 1.87117 1.87877 1.89586 1.90663 1.91357 1.91871 1.92406 1.93110 1.93698 1.94117 1.94900 1.95069 1.95668 1.95744 1.97605 1.97956 1.98054 1.98715 2.00026 2.00417 2.01255 2.01454 2.01920 2.02508 2.03395 2.04683 2.05600 2.06296 2.07106 2.08228 2.08568 2.08788 2.09355 2.09506 2.10096 2.10389 2.11405 2.12296 2.13761 2.14652 2.16056 2.17245 2.18736 2.19094 2.20142 2.21136 2.21801 2.22984 2.23381 2.25693 2.26221 2.26766 2.28488 2.30295 2.32634 2.32901 2.34358 2.34716 2.35860 2.40396 2.41356 2.42085 2.43580 2.43730 2.44739 2.45672 2.46125 2.47478 2.48107 2.49504 2.50688 2.51635 2.52324 2.53157 2.54202 2.55860 2.56894 2.58931 2.61556 2.62922 2.63315 2.63876 2.65373 2.66424 2.66967 2.67834 2.70095 2.71123 2.72302 2.72464 2.72834 2.73561 2.73896 2.74640 2.76167 2.76236 2.76724 2.77295 2.77708 2.77764 2.78820 2.78891 2.79235 2.79979 2.80673 2.80917 2.82050 2.83015 2.83299 2.84042 2.84895 2.85595 2.85703 2.86886 2.87908 2.88733 2.89492 2.90259 2.91710 2.92445 2.92638 2.93927 2.94495 2.95221 2.95886 2.96721 2.97140 2.98651 2.99936 3.00664 3.01432 3.04799 3.06860 3.07170 3.08789 3.09660 3.10551 3.10646 3.11566 3.12796 3.13777 3.16164 3.16354 3.17616 3.19171 3.20637 3.22330 3.22970 3.24335 3.25948 3.28117 3.29734 3.32834 3.35080 3.35934 3.37969 3.39006 3.39792 3.41981 3.45389 3.46465 3.52121 3.54387 3.55325 3.58227 3.60493 3.62558 3.64207 3.65296 3.68213 3.70206 3.70642 3.73087 3.79075 3.80403 3.82896 3.84369 3.85666 3.91860 3.97560 3.99045 3.99953 4.01523 4.02706 4.03767 4.08735 4.10208 4.11211 4.14403 4.15550 4.17235 4.17858 4.18383 4.19264 4.21422 4.22434 4.23985 4.24787 4.26274 4.27564 4.29316 4.31395 4.34712 4.42178 4.55078 4.56628 4.57750 4.59578 4.64480 4.84466 4.85634 5.11632 5.16081 5.17057 5.24499 5.43528 5.44415 5.65291 5.87965 5.90544 6.83238 6.86651 7.61798 7.64051 7.67244 7.71949 7.77192 7.78233 23.57252 23.61343 23.63938 23.77751 23.80924 23.87917 23.88965 23.94794 23.95232 23.96018 23.97275 23.97645 23.99645 24.00520 24.07267 24.07732 24.09147 24.10432 24.18360 24.19820 24.22125 24.35253 35.87452 48.07700 48.10498 49.93656 49.98037 50.02012 289.81364 289.83563 289.86586 289.91473 289.98821 290.003341020 .904271020 .94043 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 0.018064 0.092931 0.172317 -0.305620 -0.010488 -0.319465 -0.197906 0.108790 -0.136861 -0.595861 -0.272536 -0.513482 -0.312736 0.090791 0.446976 0.805647 -0.469346 0.996123 -0.422361 -0.952811 -0.226847 -0.568515 -0.247895 -0.128768 0.154102 -0.169424 -0.214292 -0.209492 0.213453 0.205122 0.168960 0.171913 0.148797 0.167286 0.162799 0.172462 0.212745 0.245361 0.170083 0.165932 0.174735 0.172083 0.164337 0.180072 0.164475 0.166011 0.162343 -0.00000 3.5519 -1.4738 -0.9079 3.9513 -172.8529 -175.3238 -203.6090 -7.8422 2.1100 -0.3068 11.0757 8.6047 -19.6804 -7.8422 2.1100 -0.3068 82.9734 -29.4433 -117.6409 -26.3311 -115.5461 26.5981 -22.5260 -77.9215 -17.0675 28.0263 -8583.9811 -4325.9679 -2499.1303 38.2297 -54.8484 57.6198 -69.1871 -95.3598 -122.2892 -2147.2281 -1707.0454 -1183.4562 56.3764 103.3774 4.3396 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ11 VALENTIN 2023-05-12T00:00:00.000 0 Electronic spectrum Deltamethrin CONF50 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-6278.801036 RMSD=4.344e-09 PG=C01 [X(C22H19Br2N1O3)] 0 -0.7822415554 -2.005195776 -1.1184021204 0 1.0812865091 0.3802329715 -2.223723643 0 -1.7193691447 1.4383957553 1.0725478279 0 -3.1305117278 0.4348461422 2.5127858385 0 2.2103985511 -1.9424905508 1.5779587286 0 0.6061740403 3.7908756019 1.25590567 0 -4.1236922007 1.2736834303 -0.8857660723 0 -3.0783692293 0.2648476861 -1.2583945769 0 -3.6052217594 0.3018621354 0.190447925 0 -3.7800128816 2.7481901522 -0.8121054687 0 -5.5428483796 1.0098161609 -1.3530001535 0 -1.6977579446 0.653549721 -1.6328354207 0 -2.8240632272 0.7158809488 1.3669992881 0 -0.6600502707 -0.1779212519 -1.6683196166 0 -0.9000163572 1.859761999 2.1894476741 0 -0.0523945173 0.7280032529 2.7418989813 0 -0.0676497766 2.9422606702 1.6520073111 0 0.7157328978 -0.0444193235 1.8699331964 0 -0.0639712146 0.4618752083 4.1103687862 0 1.4790428034 -1.0863039246 2.3877906637 0 0.7050584747 -0.5877134088 4.6108271149 0 1.4795508889 -1.3643326463 3.753633697 0 2.9564279709 -1.4473403552 0.5105831335 0 3.1065722654 -2.2989315548 -0.5808189892 0 3.5887403855 -0.2063699158 0.5491340583 0 3.8995746639 -1.8992432407 -1.6529305435 0 4.3681072331 0.1869895082 -0.5380212719 0 4.5278979233 -0.6533212982 -1.6402430427 0 -3.4388115114 -0.6158067169 -1.7817597248 0 -4.2895636874 -0.4950196713 0.4519000414 0 -4.472509419 3.2555094802 -0.1344275271 0 -3.8922573225 3.1952708209 -1.8044828785 0 -2.7664995262 2.9411092419 -0.4647939715 0 -6.2620324922 1.4791528555 -0.6752181507 0 -5.7608083631 -0.0595970777 -1.400459251 0 -5.6898400008 1.4343674887 -2.3510764781 0 -1.5175201506 1.682920459 -1.9234168454 0 -1.5333483451 2.2781494749 2.9747894251 0 0.7188993243 0.1660264795 0.8086725349 0 -0.6734061009 1.0629330167 4.7744323988 0 0.7004573695 -0.8033634353 5.6726241197 0 2.0824779323 -2.1836895138 4.1257468654 0 2.5987051755 -3.2554091467 -0.5804493696 0 3.4703950912 0.4437853723 1.4066373103 0 4.0123598019 -2.5579522825 -2.5064271802 0 4.855222451 1.1552999143 -0.5166022409 0 5.1346387312 -0.3392480308 -2.4815078082 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:-.7822,-2.0052,-1.1184;1.0813,.3802,-2.2237;-1.7194,1.4384,1.0725;-3.1305,.4348,2.5128;2.2104,-1.9425,1.578;.6062,3.7909,1.2559;-4.1237,1.2737,-.8858;-3.0784,.2648,-1.2584;-3.6052,.3019,.1904;-3.78,2.7482,-.8121;-5.5428,1.0098,-1.353;-1.6978,.6535,-1.6328;-2.8241,.7159,1.367;-.6601,-.1779,-1.6683;-.9,1.8598,2.1894;-.0524,.728,2.7419;-.0677,2.9423,1.652;.7157,-.0444,1.8699;-.064,.4619,4.1104;1.479,-1.0863,2.3878;.7051,-.5877,4.6108;1.4796,-1.3643,3.7536;2.9564,-1.4473,.5106;3.1066,-2.2989,-.5808;3.5887,-.2064,.5491;3.8996,-1.8992,-1.6529;4.3681,.187,-.538;4.5279,-.6533,-1.6402;-3.4388,-.6158,-1.7818;-4.2896,-.495,.4519;-4.4725,3.2555,-.1344;-3.8923,3.1953,-1.8045;-2.7665,2.9411,-.4648;-6.262,1.4792,-.6752;-5.7608,-.0596,-1.4005;-5.6898,1.4344,-2.3511;-1.5175,1.6829,-1.9234;-1.5333,2.2781,2.9748;.7189,.166,.8087;-.6734,1.0629,4.7744;.7005,-.8034,5.6726;2.0825,-2.1837,4.1257;2.5987,-3.2554,-.5804;3.4704,.4438,1.4066;4.0124,-2.558,-2.5064;4.8552,1.1553,-.5166;5.1346,-.3392,-2.4815; oldchk=/home/valentin/Almacen/Insecticides/G3/Deltamethrin/gaussian/water/CONF5 #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Deltamethrin CONF50 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 79 79 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 24.5000000 24.5000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1487 A 1315 A 1315 1949 1487 126 126 3909.9361331752 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 -0.0669113334 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.222537 0.000000 4.187695 4.452953 0.000000 4.965250 6.338513 2.252270 0.000000 4.028671 4.595947 5.208542 5.920385 0.000000 6.415565 4.895512 3.312995 5.177403 5.962277 0.000000 4.687266 5.447953 3.105301 3.638710 7.518937 5.770152 0.000000 3.231857 4.271757 2.942344 3.775370 6.394397 5.685986 1.499767 0.000000 3.873606 5.272355 2.371972 2.374087 6.386215 5.571738 1.539963 1.542105 0.000000 5.628066 5.588570 3.084434 4.102233 7.974956 4.960091 1.515820 2.618868 2.649563 0.000000 5.639921 6.710715 4.548182 4.592849 8.798834 7.235410 1.517214 2.576351 2.576398 2.534186 0.000000 2.858625 2.854284 2.817011 4.391673 5.685271 4.847241 2.613013 1.482357 2.662041 3.065437 3.871686 0.000000 4.213136 5.315798 1.352434 1.218900 5.697126 4.608087 2.659912 2.675966 1.471697 3.129316 3.857018 3.204911 0.000000 1.912138 1.911090 3.353653 4.894927 4.678836 5.089771 3.836191 2.492459 3.515572 4.362270 5.035063 1.330203 3.833405 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5.021987 4.159813 7.850642 9.228757 4.506447 8.128030 9.138015 7.733319 8.572002 9.578463 10.264569 6.609263 8.512232 5.310215 8.105485 7.407068 8.011953 6.028111 8.337735 5.704105 8.091687 6.857712 3.383903 2.143714 3.878898 1.084009 3.396452 2.154918 7.734147 9.051482 10.555365 9.801800 8.964423 11.189937 10.147894 10.492637 6.993173 9.175320 5.408958 9.384995 8.996897 6.917387 2.488826 4.961474 0.000000 6.490909 4.213975 6.769845 8.571359 4.580239 5.304946 8.987280 8.017795 8.532725 8.785893 10.432670 6.666279 7.919121 5.789833 6.398574 5.906362 5.668401 4.926485 6.788826 4.985868 6.822938 5.998218 3.381459 3.872159 2.143342 3.396283 1.084143 2.154256 8.574873 9.342840 9.568883 9.074058 7.828310 11.123102 10.721814 10.707078 6.547470 7.366440 4.454681 7.653059 7.707461 6.355184 4.954826 2.474439 4.296285 0.000000 6.296262 4.124775 7.922673 9.687874 5.253650 7.178661 9.532294 8.325529 9.161634 9.580720 10.821379 6.956115 8.903103 5.853693 7.941696 7.438301 7.410672 6.208759 8.433278 6.134455 8.365652 7.299826 3.863299 3.400887 3.404739 2.155344 2.154446 1.083745 8.606403 9.871410 10.522755 9.717821 8.789532 11.681326 10.952517 10.969597 6.975088 9.004666 5.529859 9.399370 9.293397 7.508226 4.306852 4.301223 2.486520 2.484472 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:.0099,-1.5162,-1.9027;-1.0255,-2.1406,1.0844;2.0298,1.0752,.6937;3.0793,2.2583,-.9099;-2.7564,1.3583,-1.3413;.5709,1.7499,3.5907;4.2202,-1.0452,.1028;2.9025,-1.4862,-.4617;3.4422,-.086,-.8172;4.3616,-.7386,1.5805;5.4738,-1.6405,-.5103;1.7085,-1.7067,.3886;2.855,1.1878,-.3718;.4607,-1.7901,-.0648;1.4075,2.2938,1.1671;.2566,2.7353,.2811;.9496,1.9741,2.5242;-.7331,1.8161,-.069;.2102,4.0478,-.1867;-1.7763,2.2306,-.8914;-.8412,4.4443,-1.0118;-1.838,3.5396,-1.3663;-3.3284,.4257,-.4787;-3.7612,-.7634,-1.0598;-3.5352,.6838,.8748;-4.408,-1.7111,-.2715;-4.1714,-.2806,1.6553;-4.61,-1.4781,1.0894;2.9559,-2.1531,-1.3171;3.8446,.0119,-1.8173;5.192,-.044,1.7359;4.59,-1.6623,2.1208;3.468,-.2994,2.0205;6.3175,-.9531,-.3989;5.3416,-1.8548,-1.5734;5.7279,-2.5754,-.001;1.8572,-1.8345,1.4554;2.1558,3.086,1.2405;-.6903,.7985,.2958;.9912,4.7479,.0844;-.8843,5.4617,-1.3821;-2.6616,3.831,-2.0067;-3.5817,-.934,-2.1141;-3.2008,1.6153,1.3135;-4.7398,-2.6403,-.7206;-4.327,-.0882,2.7108;-5.1027,-2.2228,1.7036; 0.1761290 0.1234136 0.0983829 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 1315 RedAO= T EigKep= 1.02D-06 NBF= 1315 NBsUse= 1309 1.00D-06 EigRej= 9.92D-07 NBFU= 1309 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1455 1455 1455 1455 1455 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -6278.80643112496 -6278.88551565528 -0.079084530311 -6278.88537920762 0.000136447654 -6278.88583992579 -0.000460718165 -6278.88594224174 -0.000102315953 -6278.88594832884 -0.000006087097 -6278.88594899541 -0.000000666569 -6278.88594904385 -0.000000048447 -6278.88594905672 -0.000000012869 -6278.88594905752 -0.000000000797 -6278.88594905762 -0.000000000100 -6278.88594905767 -0.000000000053 -6278.88594906 12 6.267507420844e+03 -2.275720294729e+04 6.300925545143e+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. PT80975.900S 2023-05-12T01:24:28.000 -482.84151 -482.83821 -62.49435 -62.49104 -56.31459 -56.31140 -56.31083 -56.31062 -56.30745 -56.30729 -19.19078 -19.17207 -19.12806 -14.33495 -10.32093 -10.28889 -10.27145 -10.24683 -10.23990 -10.23518 -10.20555 -10.20501 -10.19953 -10.19829 -10.19735 -10.18702 -10.18428 -10.18227 -10.18202 -10.17715 -10.17604 -10.17524 -10.17358 -10.17051 -10.15815 -10.15776 -8.70529 -8.70199 -6.53581 -6.53281 -6.52432 -6.52374 -6.52077 -6.52036 -2.64693 -2.64386 -2.64368 -2.64325 -2.64044 -2.64013 -2.63402 -2.63402 -2.63048 -2.63048 -1.12898 -1.08401 -1.03870 -0.93276 -0.89655 -0.87872 -0.86093 -0.85723 -0.81429 -0.78419 -0.77028 -0.75934 -0.75428 -0.75179 -0.73544 -0.72664 -0.69289 -0.66917 -0.64675 -0.62978 -0.61333 -0.59769 -0.59256 -0.57476 -0.55701 -0.54941 -0.53889 -0.51695 -0.50436 -0.49501 -0.49142 -0.48801 -0.48148 -0.47615 -0.47383 -0.46054 -0.45157 -0.44418 -0.44007 -0.43618 -0.42771 -0.41994 -0.41745 -0.41101 -0.40855 -0.40198 -0.39581 -0.38878 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0.23058 0.23238 0.23637 0.23841 0.24157 0.24190 0.24427 0.24638 0.24876 0.25016 0.25242 0.25344 0.25620 0.25938 0.26100 0.26297 0.26447 0.26778 0.26925 0.27035 0.27386 0.27677 0.27701 0.28315 0.28394 0.28703 0.28936 0.29248 0.29471 0.29545 0.29893 0.30304 0.30391 0.30560 0.30698 0.31091 0.31344 0.31554 0.31732 0.31996 0.32666 0.32824 0.32916 0.33059 0.33486 0.33988 0.34221 0.34496 0.34665 0.35161 0.35445 0.35685 0.35889 0.36294 0.36461 0.36866 0.37095 0.37556 0.37968 0.38134 0.38403 0.38878 0.39315 0.39465 0.39839 0.40344 0.40459 0.40710 0.40984 0.41439 0.41880 0.42119 0.42290 0.42729 0.43299 0.43519 0.44117 0.44251 0.44655 0.44845 0.45056 0.45518 0.45932 0.46076 0.46335 0.46841 0.46975 0.47463 0.47573 0.48488 0.48611 0.48899 0.49395 0.49559 0.49800 0.50026 0.50392 0.50559 0.50980 0.51353 0.51660 0.52015 0.52352 0.52844 0.53065 0.53298 0.53624 0.53900 0.54183 0.54650 0.55089 0.55262 0.55408 0.55737 0.56022 0.56343 0.56631 0.57037 0.57091 0.57460 0.57590 0.57967 0.58031 0.58253 0.58587 0.58763 0.59053 0.59414 0.59816 0.59916 0.60024 0.60184 0.60472 0.60660 0.60845 0.61344 0.61655 0.61969 0.62494 0.62598 0.62650 0.62945 0.63111 0.63299 0.63658 0.63957 0.64434 0.64627 0.64802 0.65144 0.65692 0.66198 0.66248 0.66701 0.67089 0.67220 0.67344 0.67832 0.68173 0.68590 0.68762 0.69688 0.70163 0.70314 0.70692 0.70728 0.71406 0.71721 0.72218 0.72402 0.72609 0.72634 0.72846 0.73265 0.73836 0.74273 0.74569 0.74812 0.75117 0.75556 0.76004 0.76529 0.76680 0.77651 0.77759 0.78010 0.78506 0.78912 0.79176 0.79989 0.80313 0.80572 0.80948 0.81484 0.81496 0.82300 0.82533 0.82543 0.83018 0.83242 0.83706 0.84083 0.84424 0.85251 0.85538 0.86268 0.86450 0.86636 0.87850 0.88364 0.88708 0.89057 0.89494 0.90596 0.90847 0.90988 0.91673 0.91805 0.92268 0.92801 0.93404 0.93968 0.94233 0.94819 0.94988 0.95689 0.96000 0.96483 0.96843 0.97668 0.97795 0.98374 0.99111 0.99570 0.99947 1.00552 1.00713 1.01414 1.01531 1.02040 1.02192 1.02598 1.03221 1.03851 1.04782 1.04936 1.05137 1.05811 1.06261 1.06564 1.06760 1.06947 1.07600 1.07848 1.08257 1.08863 1.09180 1.09517 1.09912 1.10382 1.10523 1.11046 1.11220 1.12096 1.12743 1.13133 1.13419 1.13517 1.14592 1.14790 1.15341 1.15943 1.15954 1.16084 1.16429 1.16883 1.17076 1.17245 1.17903 1.18410 1.18904 1.19238 1.19427 1.19812 1.20188 1.20295 1.20729 1.21113 1.21528 1.22105 1.22558 1.23019 1.23383 1.23554 1.23918 1.24374 1.24810 1.25162 1.25293 1.25642 1.26317 1.26841 1.27087 1.27400 1.28086 1.28172 1.28673 1.29104 1.29449 1.29685 1.30029 1.30999 1.31305 1.31487 1.31733 1.32007 1.32531 1.32913 1.33023 1.33491 1.34068 1.34102 1.34757 1.34844 1.35505 1.35852 1.36257 1.36514 1.37286 1.37525 1.37714 1.37926 1.38539 1.38635 1.39074 1.39406 1.39471 1.39886 1.40191 1.40807 1.40995 1.41255 1.41289 1.41972 1.42288 1.42513 1.42660 1.42982 1.43420 1.43766 1.44149 1.44619 1.45122 1.45885 1.46092 1.46470 1.46991 1.47198 1.47660 1.47831 1.48692 1.49135 1.49517 1.49792 1.49892 1.50233 1.50713 1.51453 1.51883 1.52121 1.52643 1.53326 1.53637 1.54297 1.54711 1.55391 1.55703 1.55972 1.56552 1.57454 1.57716 1.58023 1.58429 1.59005 1.59430 1.60047 1.60324 1.60702 1.61141 1.61462 1.61703 1.62775 1.62952 1.63233 1.63885 1.64287 1.65423 1.66060 1.66349 1.66883 1.67145 1.67836 1.69040 1.69434 1.70057 1.70241 1.70580 1.71657 1.72373 1.72477 1.73870 1.73937 1.74510 1.74667 1.75543 1.76109 1.76883 1.77537 1.78164 1.79060 1.79395 1.80138 1.80679 1.80827 1.81045 1.81226 1.82163 1.82581 1.83002 1.84019 1.84518 1.84893 1.85872 1.86913 1.87009 1.87868 1.88264 1.88882 1.90070 1.90533 1.91706 1.92096 1.92819 1.93103 1.94134 1.94968 1.95360 1.95886 1.96559 1.97333 1.98097 1.98768 1.99106 1.99474 2.00236 2.00495 2.02306 2.03225 2.04132 2.04369 2.05162 2.05796 2.06171 2.06611 2.07188 2.07723 2.09155 2.09726 2.10915 2.11704 2.11825 2.13120 2.13838 2.14274 2.14494 2.14907 2.16180 2.16609 2.17548 2.17988 2.19454 2.19783 2.20019 2.21118 2.21685 2.23162 2.24584 2.25249 2.25956 2.26945 2.27400 2.28375 2.29135 2.30507 2.31272 2.32280 2.32636 2.34184 2.35279 2.35375 2.37131 2.37746 2.39191 2.39626 2.40838 2.41091 2.42236 2.43155 2.43483 2.43935 2.44318 2.45181 2.45779 2.46613 2.47376 2.47836 2.48391 2.49460 2.49756 2.50733 2.50964 2.53465 2.54010 2.54837 2.55343 2.57069 2.61021 2.62677 2.63154 2.64869 2.65179 2.66543 2.67743 2.68699 2.70770 2.71304 2.72210 2.72743 2.74377 2.76237 2.77207 2.77705 2.78834 2.79771 2.81145 2.81988 2.82089 2.82739 2.82844 2.83027 2.83968 2.84724 2.84884 2.85103 2.85821 2.85981 2.86766 2.87621 2.88057 2.88798 2.89118 2.90095 2.90306 2.91052 2.91984 2.92689 2.92982 2.93380 2.93753 2.94015 2.94370 2.94862 2.95311 2.95882 2.96111 2.96470 2.97782 2.97868 2.98683 2.99336 2.99553 3.00498 3.00931 3.01531 3.02482 3.02875 3.03288 3.04143 3.04442 3.05962 3.06202 3.06575 3.07681 3.08205 3.09028 3.09265 3.10318 3.10717 3.11135 3.11606 3.12723 3.13663 3.14298 3.15141 3.15243 3.16122 3.16369 3.17737 3.18705 3.19183 3.19828 3.20726 3.20905 3.22051 3.22323 3.22794 3.23817 3.24192 3.24472 3.25334 3.25403 3.25851 3.26362 3.27277 3.27375 3.27634 3.28206 3.28701 3.28960 3.29872 3.30426 3.31115 3.31394 3.31769 3.32847 3.33626 3.33971 3.34344 3.34812 3.35921 3.37129 3.37346 3.37845 3.38577 3.39035 3.39537 3.40104 3.40964 3.41460 3.41876 3.42470 3.43429 3.43570 3.44469 3.44663 3.45009 3.46367 3.46597 3.47818 3.48774 3.49548 3.50243 3.50754 3.51200 3.52359 3.52645 3.53193 3.53877 3.54150 3.54877 3.55857 3.56062 3.56774 3.58358 3.58626 3.59112 3.59721 3.60355 3.60498 3.61231 3.61903 3.62324 3.63228 3.63524 3.63910 3.64258 3.65336 3.65677 3.66166 3.66446 3.66966 3.68309 3.68430 3.69037 3.69758 3.70346 3.70870 3.71344 3.71491 3.72218 3.72810 3.74404 3.75281 3.75621 3.76885 3.77571 3.78148 3.78661 3.79988 3.80195 3.80526 3.81213 3.82360 3.82492 3.83691 3.84991 3.85877 3.85950 3.87791 3.89338 3.89872 3.91578 3.93086 3.93167 3.94066 3.94789 3.95581 3.96791 3.97983 3.99126 4.00139 4.00772 4.02940 4.03662 4.05310 4.06375 4.08848 4.10689 4.11954 4.12836 4.14410 4.16261 4.17641 4.18659 4.19335 4.19647 4.20140 4.21173 4.22159 4.22792 4.23747 4.24635 4.25924 4.26802 4.27486 4.28235 4.28846 4.29920 4.31201 4.31509 4.32342 4.32758 4.32971 4.33264 4.34296 4.35089 4.35762 4.36070 4.36306 4.37001 4.37499 4.38480 4.38847 4.39227 4.39951 4.40381 4.40777 4.40952 4.41627 4.42939 4.43722 4.44205 4.45857 4.46642 4.47486 4.48178 4.48290 4.48843 4.49004 4.49943 4.51091 4.51644 4.52313 4.52627 4.54338 4.55115 4.55310 4.55956 4.56204 4.57714 4.58201 4.58851 4.59292 4.60416 4.60688 4.62084 4.63227 4.63716 4.64686 4.65408 4.66520 4.67809 4.69256 4.71629 4.73318 4.75083 4.75557 4.76016 4.77360 4.78558 4.78878 4.80621 4.82259 4.83106 4.84636 4.86407 4.88458 4.89602 4.91394 4.93957 4.96556 4.98703 4.99523 5.01661 5.03455 5.08320 5.09892 5.14035 5.16231 5.19188 5.21443 5.23040 5.24099 5.25492 5.30604 5.32957 5.35062 5.38176 5.39815 5.43400 5.44783 5.46654 5.48100 5.48683 5.52085 5.54808 5.55071 5.57469 5.58268 5.60533 5.63187 5.64676 5.66543 5.67829 5.72569 5.74437 5.75918 5.78613 5.79175 5.79421 5.81279 5.81815 5.81951 5.83151 5.86224 5.88514 5.89626 5.91733 5.92202 5.93844 5.95124 5.96017 5.97543 5.98456 6.00910 6.02316 6.03002 6.11419 6.14484 6.18989 6.21531 6.30461 6.32920 6.46786 6.52949 6.61047 6.64018 6.69790 6.77064 6.85804 6.91923 6.99947 7.00852 7.06900 7.07129 7.10258 7.11047 7.12243 7.12602 7.12981 7.14518 7.15487 7.18106 7.18535 7.19489 7.20664 7.21493 7.23212 7.24090 7.24729 7.26859 7.27717 7.28126 7.28783 7.28981 7.30968 7.31370 7.32345 7.33050 7.33848 7.34320 7.35839 7.36106 7.37083 7.38515 7.39536 7.41208 7.42734 7.44113 7.44658 7.44961 7.46051 7.46385 7.46755 7.47732 7.49049 7.50762 7.54034 7.54823 7.55465 7.56494 7.57979 7.60249 7.62436 7.63070 7.63209 7.64333 7.65467 7.66820 7.69094 7.69643 7.70756 7.71811 7.73546 7.74204 7.74887 7.76416 7.77562 7.78709 7.84227 7.85758 7.86615 7.87378 7.88845 7.90136 7.91522 7.92673 7.95431 7.96059 7.97121 7.97492 7.97776 7.98486 7.98549 8.01418 8.02173 8.03010 8.05200 8.05827 8.09682 8.11103 8.12104 8.12643 8.16791 8.18652 8.19860 8.22206 8.26651 8.27533 8.28472 8.29610 8.29962 8.31464 8.36138 8.38561 8.41369 8.46454 8.47233 8.49660 8.50777 8.57376 8.59281 8.61359 8.70870 8.72271 8.73304 8.79593 8.80557 8.81916 8.83099 8.85458 8.86343 8.87931 8.93147 8.97754 9.02270 9.04727 9.14072 9.38396 9.40297 10.20467 10.20984 10.88848 10.89676 11.18790 14.41887 14.45840 14.47423 14.48557 14.50600 14.52619 14.59267 14.62048 14.68290 14.81055 14.97741 15.08203 15.10133 15.11244 15.24945 23.98961 24.07748 24.09458 24.33529 24.45513 24.55673 24.62025 24.64082 24.76767 24.96965 24.97184 24.98041 24.99561 25.15106 25.25450 25.38477 25.39414 25.41049 25.41431 25.73368 25.80355 25.81077 37.01679 48.27148 48.27979 50.25387 50.29247 50.49906 289.93452 289.95294 290.04306 290.05709 290.27097 290.454321021 .145881021 .15732 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 -0.023762 0.018900 -0.108806 -0.791257 -0.869910 -1.137616 0.149884 -0.085583 -0.272512 -0.465710 -0.283601 -0.428512 0.512033 -0.130462 0.826630 0.885216 0.621186 -0.540861 -0.719566 0.519678 -0.058674 -0.464111 1.089776 -0.161713 -0.374424 -0.274925 -0.301628 -0.292285 0.161266 0.162566 0.152535 0.158568 0.180213 0.160080 0.156369 0.160616 0.189690 0.181298 0.221099 0.161109 0.160458 0.162750 0.158455 0.174764 0.153500 0.153516 0.153763 -0.00000 3.4879 -1.5129 -1.0263 3.9380 -172.7706 -175.3504 -203.4928 -8.1381 2.4586 -0.4420 11.1007 8.5209 -19.6215 -8.1381 2.4586 -0.4420 81.1228 -32.0351 -117.6689 -25.9787 -113.2248 25.3142 -22.4639 -77.0155 -17.4943 27.6402 -8580.9977 -4330.3659 -2499.6124 35.0682 -47.9056 55.9594 -66.9114 -92.8793 -123.4019 -2147.7230 -1707.6631 -1183.1257 55.3345 102.5710 3.2916 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ11 VALENTIN 2023-05-12T00:00:00.000 0 Single Point Deltamethrin CONF50water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-6278.8859491 RMSD=4.387e-09 Dipole=-1.4669187,-0.0300049,-0.4976585 Quadrupole=5.7521059,-11.4307071,5.6786012,-7.4379979,6.8246703,0.8308656 PG=C01 [X(C22H19Br2N1O3)] 0 -0.7822415554 -2.005195776 -1.1184021204 0 1.0812865091 0.3802329715 -2.223723643 0 -1.7193691447 1.4383957553 1.0725478279 0 -3.1305117278 0.4348461422 2.5127858385 0 2.2103985511 -1.9424905508 1.5779587286 0 0.6061740403 3.7908756019 1.25590567 0 -4.1236922007 1.2736834303 -0.8857660723 0 -3.0783692293 0.2648476861 -1.2583945769 0 -3.6052217594 0.3018621354 0.190447925 0 -3.7800128816 2.7481901522 -0.8121054687 0 -5.5428483796 1.0098161609 -1.3530001535 0 -1.6977579446 0.653549721 -1.6328354207 0 -2.8240632272 0.7158809488 1.3669992881 0 -0.6600502707 -0.1779212519 -1.6683196166 0 -0.9000163572 1.859761999 2.1894476741 0 -0.0523945173 0.7280032529 2.7418989813 0 -0.0676497766 2.9422606702 1.6520073111 0 0.7157328978 -0.0444193235 1.8699331964 0 -0.0639712146 0.4618752083 4.1103687862 0 1.4790428034 -1.0863039246 2.3877906637 0 0.7050584747 -0.5877134088 4.6108271149 0 1.4795508889 -1.3643326463 3.753633697 0 2.9564279709 -1.4473403552 0.5105831335 0 3.1065722654 -2.2989315548 -0.5808189892 0 3.5887403855 -0.2063699158 0.5491340583 0 3.8995746639 -1.8992432407 -1.6529305435 0 4.3681072331 0.1869895082 -0.5380212719 0 4.5278979233 -0.6533212982 -1.6402430427 0 -3.4388115114 -0.6158067169 -1.7817597248 0 -4.2895636874 -0.4950196713 0.4519000414 0 -4.472509419 3.2555094802 -0.1344275271 0 -3.8922573225 3.1952708209 -1.8044828785 0 -2.7664995262 2.9411092419 -0.4647939715 0 -6.2620324922 1.4791528555 -0.6752181507 0 -5.7608083631 -0.0595970777 -1.400459251 0 -5.6898400008 1.4343674887 -2.3510764781 0 -1.5175201506 1.682920459 -1.9234168454 0 -1.5333483451 2.2781494749 2.9747894251 0 0.7188993243 0.1660264795 0.8086725349 0 -0.6734061009 1.0629330167 4.7744323988 0 0.7004573695 -0.8033634353 5.6726241197 0 2.0824779323 -2.1836895138 4.1257468654 0 2.5987051755 -3.2554091467 -0.5804493696 0 3.4703950912 0.4437853723 1.4066373103 0 4.0123598019 -2.5579522825 -2.5064271802 0 4.855222451 1.1552999143 -0.5166022409 0 5.1346387312 -0.3392480308 -2.4815078082