Gaussian 16 GINC-FUENLABRADA ALCAMI Optimization Deltamethrin-cis CONF80 gas EM64L-G16RevC.01 8-Sep-2024 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 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:.3282,.9532,-3.2451;1.1189,2.5068,-.6251;-2.1996,-.4715,1.5056;-2.1625,-2.617,.8647;3.0784,-1.2049,1.3242;-3.0631,.2712,4.6217;-3.7324,.2159,-.9924;-2.3063,.1805,-1.4595;-2.8997,-1.0062,-.689;-4.1991,1.1872,.0661;-4.7792,-.0015,-2.0631;-1.2591,1.0316,-.8804;-2.3923,-1.4656,.6213;-.1445,1.4239,-1.4903;-1.5758,-.7824,2.7505;-.1636,-.2512,2.7395;-2.4096,-.1864,3.7953;.7915,-1.0033,2.0631;.1744,.9633,3.3154;2.0891,-.524,1.9532;1.4826,1.4185,3.2195;2.438,.6889,2.5389;2.7589,-2.1231,.3582;3.2247,-3.4189,.5072;2.0295,-1.7535,-.7638;2.9591,-4.3543,-.483;1.761,-2.6993,-1.7393;2.2232,-4.0014,-1.6037;-2.1746,-.0405,-2.512;-3.1033,-1.8665,-1.3155;-5.0537,.776,.6047;-4.5275,2.1079,-.4178;-3.4516,1.4556,.8043;-5.6976,-.3993,-1.6288;-4.4448,-.7019,-2.8293;-5.0222,.9396,-2.5582;-1.3891,1.3789,.1356;-1.5705,-1.8652,2.9055;.5208,-1.9581,1.6288;-.5631,1.55,3.8474;1.7559,2.3612,3.6739;3.4557,1.0462,2.4548;3.7942,-3.6866,1.3875;1.6801,-.7356,-.8754;3.3249,-5.3662,-.3705;1.193,-2.4094,-2.6134;2.0138,-4.7355,-2.3698; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6476483/Gau-3211653.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6476483/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 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=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 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=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 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-cis CONF80 gas 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 1.8773 1.8755 1.3444 1.4268 1.1991 1.3558 1.3705 1.1487 1.5011 1.5096 1.5105 1.5131 1.5343 1.4684 1.0835 1.4783 1.0835 1.0906 1.0907 1.0843 1.091 1.0906 1.0909 1.3298 1.0816 1.5089 1.4635 1.0938 1.3912 1.3859 1.3876 1.0834 1.3885 1.0822 1.3914 1.3814 1.0816 1.0819 1.385 1.3884 1.3878 1.0821 1.385 1.082 1.3864 1.0819 1.3883 1.082 1.0815 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 13 20 8 8 9 9 10 7 7 9 9 12 7 7 8 8 13 7 7 7 31 31 32 7 7 7 34 34 35 8 8 14 3 3 4 1 1 2 3 3 3 16 16 17 15 15 18 16 16 20 16 16 21 5 5 18 19 19 22 20 20 21 5 5 24 23 23 26 23 23 27 24 24 28 25 25 28 26 26 27 3 5 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 15 23 10 11 10 11 11 12 29 12 29 29 13 30 13 30 30 31 32 33 32 33 33 34 35 36 35 36 36 14 37 37 4 9 9 2 12 12 16 17 38 17 38 38 18 19 19 20 39 39 21 40 40 18 22 22 22 41 41 21 42 42 24 25 25 26 43 43 27 44 44 28 45 45 28 46 46 27 47 47 118.3894 119.5666 121.7832 115.7032 123.3787 114.0464 111.9951 122.7631 114.9944 121.742 112.1488 114.4966 128.2437 115.0204 123.5515 113.3614 109.2803 110.2206 108.9608 115.0366 107.5461 107.298 107.4998 110.6727 112.1628 110.5651 107.6801 107.919 107.6755 126.0053 118.092 115.9026 123.3021 113.7295 122.9644 113.9774 124.4585 121.5606 109.0325 106.5642 109.9672 113.2679 110.1767 107.7475 117.1197 122.2545 120.5513 119.5925 119.9846 120.4227 119.2314 120.877 119.8862 123.0673 116.7533 120.1491 120.8337 119.6578 119.5052 119.6247 119.4101 120.9651 118.2054 120.9112 120.8424 119.3064 119.7312 120.9612 119.2939 120.2257 120.4796 120.4501 119.4415 120.1067 120.4695 119.196 120.3327 119.6332 120.1737 120.1927 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 -1 -2 180.47 estimate D2E/DX2|estimate D2E/DX2 180.3938 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 5.998 -173.293 106.3893 -131.0243 -14.5099 24.5946 -157.4097 -124.3223 57.988 3.1149 -144.4546 145.042 -2.5275 -0.6064 145.6799 -142.337 3.9493 -152.443 89.7658 -30.9915 -78.0357 164.173 43.4158 64.3742 -53.417 -174.1743 154.6626 34.3846 -85.8132 86.333 -33.945 -154.1428 -59.7634 179.9586 59.7608 -5.9164 -141.8088 135.1817 -0.7106 -154.497 25.63 133.487 -46.3861 -6.7822 173.3448 -27.7202 152.9861 47.0806 -132.2131 -175.5226 5.1837 -0.3179 -179.6018 179.5576 0.2737 -79.388 97.4871 162.1477 -20.9771 41.3829 -141.7419 176.2247 -3.9527 -0.7067 179.1159 -177.2819 3.5618 -0.5117 -179.6679 179.1918 1.2615 -0.63 -178.5603 1.1946 -179.4653 -179.6406 -0.3005 -178.6507 1.2884 -0.593 179.346 -0.6462 179.4157 -179.9873 0.0746 -177.4984 2.1072 0.1929 179.7985 178.0055 -1.6726 0.3769 -179.3012 -0.6908 179.7855 179.7086 0.1849 -0.4564 -179.9579 179.2208 -0.2807 0.6132 -179.6308 -179.8663 -0.1103 -0.0336 -179.7895 179.4622 -0.2937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3828.9237306699 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= 1.03D-06 NBF= 782 NBsUse= 780 1.00D-06 EigRej= 7.70D-07 NBFU= 780 Berny optimization. local minimum Step number 31 out of a maximum of 250 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00057 0.00268 0.00449 0.00597 0.00710 0.01173 0.01515 0.01706 0.01948 0.02018 0.02044 0.02158 0.02232 0.02237 0.02254 0.02256 0.02258 0.02262 0.02263 0.02264 0.02271 0.02274 0.02280 0.02296 0.02318 0.02326 0.02348 0.02405 0.02703 0.02950 0.03292 0.03599 0.04126 0.04569 0.05049 0.05457 0.05597 0.05800 0.05952 0.06372 0.06838 0.07939 0.08326 0.09040 0.09328 0.09995 0.11847 0.12983 0.15465 0.15740 0.15882 0.15928 0.15961 0.15999 0.16000 0.16002 0.16003 0.16012 0.16018 0.16026 0.16039 0.16049 0.16142 0.16238 0.17009 0.17559 0.18604 0.19679 0.20266 0.20786 0.21177 0.22016 0.22101 0.22368 0.22821 0.23391 0.23542 0.23632 0.23810 0.24809 0.24965 0.25128 0.26259 0.26567 0.27010 0.27970 0.30268 0.31223 0.31465 0.32123 0.33144 0.34185 0.34522 0.34704 0.34721 0.34734 0.34754 0.34846 0.35410 0.35571 0.35620 0.35713 0.35744 0.35755 0.35763 0.35776 0.35791 0.35805 0.35846 0.35912 0.36087 0.36414 0.37817 0.38715 0.41229 0.43368 0.43480 0.43688 0.44149 0.47040 0.47424 0.47817 0.47926 0.47960 0.48063 0.48500 0.49269 0.51397 0.53965 0.58739 0.61042 0.64113 1.04940 1.35491 2.13276 -2.87045884e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 3.61709 3.61064 2.57958 2.74985 2.28122 2.59512 2.63006 2.17653 2.86108 2.88011 2.86887 2.87458 2.93539 2.77944 2.04692 2.80043 2.04640 2.06672 2.06709 2.05109 2.06752 2.06514 2.06722 2.51904 2.04386 2.86783 2.76844 2.06585 2.64340 2.63061 2.62970 2.04577 2.64041 2.04667 2.64065 2.62200 2.04791 2.04633 2.62543 2.63039 2.63661 2.04680 2.62980 2.04361 2.63436 2.04832 2.63759 2.04802 2.04801 2.04983 2.06359 2.11518 2.02124 2.13851 1.99690 1.96389 2.14560 2.01276 2.11557 1.96213 1.99559 2.23858 2.01864 2.14630 1.98518 1.90273 1.91823 1.90332 1.98538 1.88291 1.87830 1.89292 1.92636 1.95606 1.92238 1.88605 1.88616 1.88482 2.20160 2.05614 2.02521 2.14639 1.98290 2.15359 2.00121 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0.00003 -0.00000 0.00000 0.00029 0.00031 0.00030 0.00032 0.00027 0.00029 0.00003 0.00001 0.00001 -0.00001 -0.00006 -0.00005 -0.00004 -0.00003 0.00010 0.00003 0.00011 0.00005 0.00002 0.00002 0.00002 0.00002 -0.00011 -0.00008 -0.00005 -0.00002 0.00002 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00002 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00002 0.00001 3.61712 3.61067 2.57959 2.74991 2.28123 2.59511 2.63006 2.17653 2.86107 2.88013 2.86887 2.87459 2.93541 2.77944 2.04692 2.80043 2.04640 2.06672 2.06709 2.05110 2.06752 2.06514 2.06722 2.51904 2.04386 2.86782 2.76844 2.06585 2.64342 2.63060 2.62969 2.04576 2.64043 2.04667 2.64067 2.62199 2.04791 2.04634 2.62543 2.63039 2.63661 2.04681 2.62981 2.04361 2.63437 2.04832 2.63759 2.04802 2.04801 2.04981 2.06359 2.11517 2.02124 2.13853 1.99690 1.96389 2.14562 2.01273 2.11557 1.96210 1.99560 2.23859 2.01862 2.14629 1.98519 1.90275 1.91824 1.90332 1.98537 1.88291 1.87831 1.89292 1.92635 1.95606 1.92238 1.88606 1.88616 1.88482 2.20161 2.05612 2.02522 2.14639 1.98290 2.15358 2.00121 2.16944 2.11230 1.90410 1.85924 1.88392 1.99487 1.92544 1.89228 2.03556 2.14269 2.10429 2.08483 2.10035 2.09798 2.08082 2.10427 2.09808 2.14469 2.03579 2.10221 2.10851 2.08781 2.08679 2.08546 2.07357 2.12412 2.07457 2.08997 2.11802 2.07743 2.08194 2.12381 2.08029 2.08310 2.11979 2.09994 2.08670 2.09653 2.09827 2.08102 2.10386 2.09234 2.09482 2.09603 3.14628 3.14138 0.11028 -3.00524 1.80008 -2.32162 -0.29243 0.37566 -2.79995 -1.95745 1.22171 0.05465 -2.53168 2.53649 -0.04984 -0.01979 2.54700 -2.49883 0.06796 -2.71396 1.50849 -0.60671 -1.42229 2.80017 0.68496 1.06781 -0.99292 -3.10812 2.69559 0.59251 -1.50628 1.49584 -0.60724 -2.70602 -1.04961 3.13050 1.03171 -0.09907 -2.45899 2.35262 -0.00729 -2.55030 0.61577 2.48052 -0.63659 0.04092 -3.07619 -0.47409 2.69369 0.82144 -2.29397 -3.07076 0.09702 0.00934 -3.10745 3.12683 0.01005 -1.22269 1.88019 2.98151 -0.19879 0.84400 -2.33631 3.09326 -0.04137 -0.01053 3.13802 -3.11020 0.03778 -0.00880 3.13918 3.12834 0.02201 -0.02020 -3.12653 0.01702 -3.13753 -3.13094 -0.00230 -3.12244 0.02779 -0.01398 3.13625 -0.00573 3.12697 -3.13438 -0.00168 -3.10971 0.03499 -0.00630 3.13840 3.11544 -0.02472 0.01237 -3.12779 -0.00431 -3.14000 3.13410 -0.00159 -0.00784 -3.14087 3.13229 -0.00074 0.00868 -3.13652 -3.13885 -0.00086 -0.00252 -3.14050 3.13039 -0.00759 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000010 0.001739 0.000410 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.354850e-08 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 1.9141 1.9107 1.3651 1.4552 1.2072 1.3733 1.3918 1.1518 1.514 1.5241 1.5181 1.5212 1.5533 1.4708 1.0832 1.4819 1.0829 1.0937 1.0939 1.0854 1.0941 1.0928 1.0939 1.333 1.0816 1.5176 1.465 1.0932 1.3988 1.3921 1.3916 1.0826 1.3972 1.0831 1.3974 1.3875 1.0837 1.0829 1.3893 1.3919 1.3952 1.0831 1.3916 1.0814 1.394 1.0839 1.3958 1.0838 1.0838 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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121.3539 119.0281 119.2865 121.6852 119.1916 119.3528 121.4555 120.3178 119.5591 120.1223 120.2223 119.2336 120.5423 119.882 120.0243 120.0933 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 -1 180.269 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 15 15 13 13 13 23 23 20 20 10 10 11 11 10 10 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 12 12 29 29 7 7 9 9 29 29 7 7 8 8 30 30 8 8 37 37 3 3 17 17 38 38 15 15 19 19 15 15 18 18 16 16 39 39 16 16 40 40 5 5 18 18 19 19 41 41 5 5 25 25 5 5 24 24 23 23 43 43 23 23 44 44 24 24 45 45 25 25 46 3 3 3 3 3 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 13 13 15 15 15 20 20 23 23 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 4 9 16 17 38 18 22 24 25 12 29 12 29 13 30 13 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 13 30 13 30 14 37 14 37 14 37 3 4 3 4 3 4 1 2 1 2 18 19 18 19 18 19 20 39 20 39 21 40 21 40 5 22 5 22 22 41 22 41 21 42 21 42 20 42 20 42 26 43 26 43 27 44 27 44 28 45 28 45 28 46 28 46 27 47 27 47 26 47 26 6.3159 -172.1904 103.1473 -133.0091 -16.7444 21.54 -160.4123 -112.1731 69.98 3.1291 -145.0551 145.3298 -2.8544 -1.1342 145.9318 -143.1716 3.8944 -155.4951 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= 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0626174472 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 486.0482999999997 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0.1347792 0.1236016 0.1061258 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= 790 786 786 790 790 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= 1.06D-06 NBF= 782 NBsUse= 779 1.00D-06 EigRej= 8.87D-07 NBFU= 779 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= 798 795 796 796 798 MxSgAt= 47 MxSgA2= 47. 1 -3.48730427e-02 -1.19520537e+00 3.44203831e-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 0.002912068 -0.005223969 -0.014359242 0.009310785 0.008348081 0.008404115 -0.003772331 0.012947703 -0.003741756 0.003836919 -0.015145835 0.003620066 0.011941134 0.002090719 0.003019328 -0.004282478 0.003286647 0.005137017 -0.005528409 0.003425063 -0.000275496 0.006181051 0.004652671 -0.005888059 -0.000774667 -0.009306040 0.001558125 -0.000641645 0.002781138 0.003465372 -0.002560103 -0.000888149 -0.003335833 -0.003365102 -0.000137944 0.003262495 -0.004654749 0.001600379 -0.009983638 -0.005582480 -0.002291715 0.002918162 0.002911177 -0.001947109 0.012225730 -0.000294651 -0.001015750 0.000637061 0.001599406 -0.002951886 -0.001770420 -0.001894995 -0.005823521 -0.001486561 -0.003261738 0.003839671 0.003138276 -0.004531081 0.004851115 0.002587040 0.001373835 0.004374106 0.002009916 0.004706560 0.002247530 0.000660618 -0.002155439 -0.005485968 -0.004558533 0.003451686 -0.001884985 0.003578997 -0.001595912 0.005479999 -0.001845971 0.001570501 -0.005124379 0.000567913 -0.002898777 0.001607743 -0.004296865 -0.000973857 -0.003427561 -0.003827261 0.001117706 0.000452019 0.000113290 0.000399186 -0.000580717 0.001288080 -0.001563256 -0.001054502 0.000880591 -0.000807712 0.001739488 -0.001326430 0.001976514 -0.001654050 0.000773187 -0.001768108 -0.000651201 0.001233227 0.000723967 -0.001052041 -0.001112996 -0.000350190 0.002081667 -0.000642983 -0.000180321 -0.001066409 0.000617717 -0.000825090 -0.000069452 -0.002333543 0.000305691 0.000456675 -0.000707137 -0.001018801 -0.000044974 0.000141891 0.000381689 0.001383347 0.000579304 0.001008746 -0.000799150 -0.000992641 0.000211408 0.001035009 0.001183880 -0.000026180 0.000890774 0.001048181 0.000537072 -0.001481301 0.000161427 -0.000766276 0.000574423 -0.001254424 -0.000382747 -0.001037360 -0.001071219 0.015145835 0.003960029 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -6278.78715791454 -6278.78716792375 -0.000010009211 -6278.78716764980 0.000000273954 -6278.78716808648 -0.000000436685 -6278.78716809506 -0.000000008573 -6278.78716809907 -0.000000004018 -6278.78716809894 0.000000000138 -6278.78716809920 -0.000000000269 -6278.78716809916 0.000000000045 -6278.78716809942 -0.000000000256 -6278.78716809933 0.000000000084 -6278.78716810 11 6.267874878248e+03 -2.260787717093e+04 6.225131470513e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323280456 LenY= 11322617046 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) PT231858.800S Sun Sep 8 11:09:21 2024 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 0.052974 0.038500 0.288377 -0.172185 0.050220 -0.204334 -0.010453 -0.067996 -0.102855 -0.585945 -0.295174 -0.205694 -0.355622 0.032981 -0.182115 1.325012 -0.630530 0.776637 -0.591753 -1.024420 -0.404135 -0.051622 -0.785619 -0.008956 0.828142 -0.145730 -0.143625 -0.356766 0.163293 0.180604 0.160855 0.151532 0.153209 0.154705 0.135867 0.153796 0.167879 0.248126 0.170396 0.144124 0.132174 0.130970 0.128047 0.166790 0.129760 0.135672 0.124886 -0.00000 -482.85541 -482.85028 -62.50813 -62.50297 -56.32862 -56.32457 -56.32444 -56.32355 -56.31936 -56.31923 -19.19901 -19.17465 -19.13719 -14.33525 -10.33227 -10.29907 -10.28707 -10.25648 -10.24528 -10.22970 -10.22731 -10.22244 -10.21955 -10.21523 -10.21396 -10.19587 -10.19355 -10.19204 -10.19087 -10.18953 -10.18862 -10.18740 -10.18595 -10.18578 -10.18527 -10.17876 -8.71781 -8.71264 -6.54956 -6.54469 -6.53612 -6.53582 -6.53080 -6.53047 -2.66041 -2.65658 -2.65638 -2.65548 -2.65154 -2.65130 -2.64570 -2.64569 -2.64028 -2.64027 -1.13847 -1.09534 -1.05285 -0.93413 -0.91605 -0.88760 -0.87561 -0.86929 -0.82347 -0.79667 -0.77913 -0.77799 -0.76523 -0.76420 -0.75164 -0.73849 -0.71431 -0.68306 -0.65497 -0.63456 -0.62812 -0.61711 -0.60880 -0.59726 -0.57241 -0.56772 -0.54367 -0.53045 -0.51676 -0.50830 -0.50368 -0.50086 -0.49105 -0.48757 -0.48506 -0.47007 -0.46730 -0.45898 -0.45538 -0.44832 -0.44234 -0.43791 -0.43215 -0.42470 -0.41446 -0.41051 -0.40759 -0.40320 -0.39455 -0.39344 -0.38883 -0.38579 -0.38356 -0.37884 -0.37272 -0.37005 -0.36533 -0.35880 -0.35832 -0.34387 -0.34012 -0.33595 -0.32687 -0.32187 -0.31375 -0.30317 -0.29735 -0.27901 -0.27028 -0.26515 -0.25415 -0.24448 -0.05881 -0.05275 -0.04500 -0.02943 -0.02642 -0.02234 -0.01883 -0.01260 -0.00791 0.00022 0.00223 0.00434 0.00901 0.01054 0.01727 0.02013 0.02372 0.02833 0.03373 0.03462 0.03812 0.03965 0.04566 0.04699 0.04958 0.05245 0.05942 0.06198 0.06335 0.06580 0.06659 0.07227 0.07613 0.07805 0.07963 0.08444 0.08600 0.09139 0.09444 0.09732 0.09900 0.10124 0.10415 0.10772 0.10931 0.11177 0.11305 0.11419 0.11526 0.11964 0.12025 0.12495 0.12768 0.12822 0.13182 0.13482 0.13731 0.13944 0.14263 0.14395 0.14625 0.15165 0.15222 0.15406 0.15782 0.15893 0.16500 0.16868 0.16982 0.17173 0.17414 0.17535 0.17794 0.18028 0.18183 0.18516 0.18908 0.18953 0.19089 0.19334 0.19612 0.20050 0.20169 0.20278 0.20360 0.20688 0.21066 0.21146 0.21371 0.21642 0.21973 0.22109 0.22319 0.22792 0.22865 0.23123 0.23139 0.23498 0.23837 0.23927 0.24073 0.24207 0.24546 0.24881 0.24951 0.25061 0.25202 0.25536 0.25611 0.25880 0.26148 0.26423 0.26612 0.26953 0.27111 0.27417 0.27531 0.27855 0.28228 0.28371 0.28737 0.28903 0.28959 0.29282 0.29462 0.30091 0.30287 0.30324 0.31053 0.31077 0.31630 0.32137 0.32407 0.32510 0.33260 0.33423 0.34000 0.34184 0.34582 0.34876 0.35239 0.35616 0.36052 0.36575 0.36905 0.37207 0.37525 0.37679 0.38243 0.38464 0.38866 0.39152 0.39511 0.39860 0.40490 0.41036 0.41126 0.41888 0.43016 0.43320 0.43948 0.44720 0.45175 0.45714 0.46097 0.46469 0.47292 0.48370 0.49018 0.49587 0.50012 0.50668 0.50997 0.51224 0.52535 0.52783 0.53827 0.53898 0.54650 0.54981 0.55334 0.55775 0.56128 0.56293 0.56542 0.57163 0.57803 0.58050 0.58455 0.58694 0.59360 0.59747 0.59949 0.60477 0.60966 0.61205 0.62054 0.62458 0.62824 0.63115 0.63568 0.63730 0.64154 0.64571 0.64733 0.65441 0.65626 0.66098 0.66245 0.66869 0.67195 0.67203 0.67496 0.68126 0.68408 0.68489 0.68534 0.69200 0.69959 0.70060 0.70257 0.70662 0.71148 0.71588 0.71734 0.72468 0.73001 0.73435 0.73559 0.74109 0.74490 0.75100 0.75658 0.76102 0.76412 0.76949 0.77593 0.77970 0.78008 0.78538 0.79287 0.79881 0.79955 0.80564 0.81187 0.82012 0.82367 0.83108 0.83447 0.83654 0.84124 0.84381 0.84531 0.85201 0.85567 0.86304 0.86565 0.86994 0.87768 0.88791 0.89331 0.90156 0.90489 0.90947 0.91545 0.92531 0.93753 0.94037 0.94728 0.95081 0.95962 0.96178 0.96936 0.97282 0.97951 0.98527 0.99071 0.99589 1.00368 1.00655 1.01855 1.02558 1.03192 1.03721 1.04370 1.04728 1.05214 1.05644 1.05961 1.06927 1.07145 1.07727 1.08471 1.08878 1.09140 1.10331 1.11442 1.11925 1.12797 1.12931 1.14447 1.14477 1.16017 1.17228 1.18745 1.19210 1.20248 1.20902 1.23112 1.24048 1.25072 1.26868 1.28033 1.29622 1.30523 1.31331 1.31731 1.32426 1.33444 1.34900 1.36193 1.37455 1.38078 1.38777 1.39349 1.39819 1.41643 1.43262 1.43915 1.44985 1.45353 1.46593 1.47498 1.48674 1.49018 1.49725 1.50417 1.50870 1.51505 1.52094 1.52405 1.53261 1.54232 1.54525 1.54960 1.55475 1.56356 1.56694 1.57065 1.58045 1.58240 1.58921 1.59073 1.59771 1.60891 1.61804 1.62834 1.62970 1.64544 1.65095 1.65602 1.66187 1.66342 1.66754 1.67507 1.67872 1.68976 1.69215 1.69775 1.71208 1.71932 1.72194 1.73082 1.74350 1.74441 1.74717 1.75032 1.75930 1.76336 1.76969 1.77459 1.78619 1.79567 1.80911 1.82181 1.82558 1.83586 1.84883 1.86473 1.86745 1.87724 1.88439 1.89515 1.90716 1.91294 1.91752 1.92007 1.92455 1.93080 1.93510 1.94695 1.95029 1.95872 1.96230 1.96442 1.97724 1.98199 1.98307 1.99022 2.00397 2.00600 2.01414 2.02081 2.02474 2.02659 2.03461 2.04608 2.05718 2.05967 2.06973 2.07550 2.08536 2.08773 2.09782 2.09922 2.11295 2.11851 2.13379 2.13399 2.14391 2.15412 2.16256 2.17212 2.18409 2.19281 2.20562 2.22279 2.23192 2.23508 2.25901 2.26497 2.27597 2.28349 2.32643 2.33254 2.33742 2.34717 2.35156 2.36651 2.39612 2.40584 2.41588 2.42248 2.42732 2.43719 2.45780 2.47189 2.48081 2.49099 2.49364 2.50488 2.51159 2.51946 2.52493 2.53350 2.54939 2.56336 2.60424 2.61389 2.62629 2.63215 2.63452 2.65427 2.66114 2.66190 2.67879 2.68525 2.69782 2.70450 2.71059 2.71685 2.73255 2.74054 2.74600 2.74773 2.75258 2.75652 2.76075 2.77207 2.77554 2.78129 2.78712 2.80122 2.80618 2.81245 2.81516 2.82286 2.84104 2.84354 2.84786 2.85167 2.86427 2.86683 2.87375 2.88015 2.89099 2.89472 2.90139 2.90364 2.92828 2.93023 2.93946 2.94762 2.96617 2.97280 2.97613 2.98514 3.00334 3.00497 3.01755 3.04011 3.05197 3.05592 3.06706 3.07936 3.08006 3.09643 3.10213 3.12251 3.14133 3.14624 3.15667 3.16669 3.17451 3.17540 3.19748 3.21907 3.22771 3.25253 3.27898 3.31751 3.32468 3.34362 3.35497 3.36067 3.38289 3.38553 3.41344 3.42098 3.45190 3.51867 3.54014 3.54402 3.55891 3.56700 3.61716 3.62434 3.65642 3.67808 3.68586 3.70550 3.73461 3.77530 3.79555 3.80289 3.83352 3.84078 3.87918 3.98459 3.99437 4.00080 4.01093 4.02672 4.02946 4.08275 4.10211 4.10920 4.14507 4.14787 4.15124 4.15230 4.16793 4.17677 4.18374 4.19957 4.21080 4.22342 4.25028 4.26195 4.27589 4.28485 4.33456 4.39958 4.53692 4.54343 4.55500 4.57808 4.62486 4.83781 4.84901 5.12372 5.14946 5.16683 5.24941 5.39655 5.45264 5.63086 5.89390 5.89765 6.80739 6.83646 7.60029 7.61696 7.64736 7.66942 7.74158 7.74786 23.56781 23.61244 23.64020 23.76657 23.78860 23.84606 23.87974 23.93414 23.94245 23.94595 23.96107 23.98529 23.98741 23.99679 24.06870 24.07426 24.08520 24.09285 24.17726 24.18777 24.19227 24.35691 35.88439 48.05456 48.08090 49.93065 49.98753 50.02429 289.79418 289.81125 289.84212 289.87123 289.95577 289.968331020 .880341020 .91209 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 0.048914 0.032712 0.246084 -0.169212 0.000104 -0.198399 0.093414 -0.059936 -0.165696 -0.584978 -0.296782 -0.161103 -0.357996 -0.024409 -0.052223 0.831931 -0.682119 0.140724 -0.274647 -0.350049 -0.415692 0.002253 -0.451943 -0.179991 0.683035 -0.057869 -0.098762 -0.452579 0.162491 0.181904 0.159039 0.152216 0.160688 0.156124 0.136593 0.155154 0.179015 0.254626 0.186910 0.145328 0.134010 0.132439 0.129477 0.133598 0.131196 0.138782 0.125623 -0.00000 9.83714357e-01 -6.54194620e-01 4.65566864e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5004 -1.6628 1.1834 3.2275 -215.7298 -177.8462 -184.3914 -3.6675 4.6875 -6.3883 -23.0740 14.8096 8.2644 -3.6675 4.6875 -6.3883 303.6575 -101.3719 -108.1956 22.9685 -20.4022 1.5689 63.3111 11.8571 -4.8804 6.3547 -6990.7340 -5846.5255 -3507.3686 -316.7260 -356.3919 -116.5234 28.0144 -11.5159 3.2922 -2007.7899 -1568.9383 -1436.6755 -37.9790 -67.0951 -37.7408 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -6278.7871681 2.68E-9 6.927E-6 0.9766376,3.6532478,-4.6298854,0.3461464,15.4510342,3.4721686 C01 [X(C22H19Br2N1O3)] -0.1094621 -0.2113823 -1.2472981 -0.000000014 0.000009352 -0.000006919 0.000002412 0.000005319 0.000005728 -0.000005396 -0.000017841 -0.000015659 0.000006945 -0.000018911 0.000000168 -0.000018303 0.000020692 -0.000013086 0.000000938 0.000001265 0.000000613 -0.000010406 -0.000004716 -0.000011993 0.000004691 0.000000303 0.000005943 0.000003473 -0.000000250 -0.000002485 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Gaussian 16 GINC-FUENLABRADA ALCAMI Optimization Deltamethrin-cis CONF80 gas 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-cis CONF80 gas 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: "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 1.9141 1.9107 1.3651 1.4552 1.2072 1.3733 1.3918 1.1518 1.514 1.5241 1.5181 1.5212 1.5533 1.4708 1.0832 1.4819 1.0829 1.0937 1.0939 1.0854 1.0941 1.0928 1.0939 1.333 1.0816 1.5176 1.465 1.0932 1.3988 1.3921 1.3916 1.0826 1.3972 1.0831 1.3974 1.3875 1.0837 1.0829 1.3893 1.3919 1.3952 1.0831 1.3916 1.0814 1.394 1.0839 1.3958 1.0838 1.0838 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 47 117.4464 118.235 121.1911 115.8084 122.5277 114.4141 112.5225 122.9336 115.3227 121.2135 112.422 114.3388 128.2613 115.6594 122.9737 113.7424 109.0186 109.9067 109.0525 113.7539 107.8826 107.6188 108.4564 110.3724 112.0742 110.1443 108.0628 108.0688 107.9921 126.1423 117.8079 116.0362 122.979 113.6115 123.3915 114.6607 124.2992 121.0264 109.0966 106.5281 107.9423 114.2967 110.3191 108.419 116.6293 122.7665 120.5667 119.4517 120.342 120.2051 119.2225 120.5652 120.2113 122.8804 116.6426 120.4481 120.8083 119.6235 119.5641 119.4881 118.8073 121.7027 118.8625 119.7475 121.3539 119.0281 119.2865 121.6852 119.1916 119.3528 121.4555 120.3178 119.5591 120.1223 120.2223 119.2336 120.5423 119.882 120.0243 120.0933 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 10 10 -1 -2 180.269 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.9885 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 15 15 13 13 13 23 23 20 20 10 10 11 11 10 10 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 12 12 29 29 7 7 9 9 29 29 7 7 8 8 30 30 8 8 37 37 3 3 17 17 38 38 15 15 19 19 15 15 18 18 16 16 39 39 16 16 40 40 5 5 18 18 19 19 41 41 5 5 25 25 5 5 24 24 23 23 43 43 23 23 44 44 24 24 45 45 25 25 46 46 3 3 3 3 3 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 13 13 15 15 15 20 20 23 23 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 4 9 16 17 38 18 22 24 25 12 29 12 29 13 30 13 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 13 30 13 30 14 37 14 37 14 37 3 4 3 4 3 4 1 2 1 2 18 19 18 19 18 19 20 39 20 39 21 40 21 40 5 22 5 22 22 41 22 41 21 42 21 42 20 42 20 42 26 43 26 43 27 44 27 44 28 45 28 45 28 46 28 46 27 47 27 47 26 47 26 47 6.3159 -172.1904 103.1473 -133.0091 -16.7444 21.54 -160.4123 -112.1731 69.98 3.1291 -145.0551 145.3298 -2.8544 -1.1342 145.9318 -143.1716 3.8944 -155.4951 86.4336 -34.7591 -81.4877 160.441 39.2483 61.1833 -56.888 -178.0807 154.4464 33.9487 -86.3029 85.7063 -34.7914 -155.043 -60.136 179.3663 59.1147 -5.6779 -140.8899 134.7948 -0.4171 -146.1313 35.2694 142.1142 -36.4851 2.3338 -176.2655 -27.1604 154.3404 47.069 -131.4302 -175.9385 5.5622 0.533 -178.0455 179.1542 0.5757 -70.0714 107.7096 170.8108 -11.4083 48.342 -133.877 177.2292 -2.3712 -0.6037 179.7959 -178.1984 2.1677 -0.5022 179.8639 179.2351 1.2593 -1.164 -179.1398 0.9738 -179.7682 -179.3909 -0.133 -178.8966 1.5964 -0.7984 179.6946 -0.3295 179.1627 -179.5879 -0.0956 -178.1727 2.0053 -0.3618 179.8162 178.5005 -1.4171 0.7086 -179.2089 -0.2462 -179.9084 179.5714 -0.0908 -0.4486 -179.9578 179.4672 -0.0421 0.4973 -179.7095 -179.8423 -0.0492 -0.1455 -179.9385 179.3573 -0.4357 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00044 0.00145 0.00194 0.00226 0.00252 0.00498 0.00979 0.01491 0.01625 0.01705 0.01740 0.01751 0.01791 0.01839 0.01929 0.01980 0.02074 0.02123 0.02210 0.02253 0.02267 0.02397 0.02436 0.02556 0.02621 0.02725 0.02825 0.02927 0.02936 0.02969 0.03066 0.03182 0.03945 0.03957 0.04426 0.04489 0.04625 0.04762 0.05069 0.05846 0.06166 0.06264 0.07148 0.07293 0.07652 0.08978 0.09341 0.10677 0.10857 0.10896 0.10977 0.11213 0.11392 0.11845 0.12008 0.12102 0.12180 0.12210 0.12366 0.12541 0.12564 0.13733 0.14208 0.14418 0.14869 0.15150 0.15774 0.16799 0.17099 0.17394 0.17516 0.18036 0.18402 0.18975 0.19042 0.19422 0.19602 0.20260 0.20391 0.20840 0.21898 0.22135 0.22622 0.22898 0.23982 0.25290 0.25862 0.26913 0.28839 0.29221 0.29481 0.30124 0.30407 0.31549 0.31730 0.32826 0.32990 0.33089 0.33151 0.33291 0.33558 0.33731 0.34103 0.35146 0.35390 0.35505 0.35578 0.35611 0.35676 0.35775 0.35856 0.35951 0.36071 0.36100 0.36235 0.36345 0.36575 0.37084 0.39076 0.41191 0.41765 0.43264 0.44484 0.46424 0.46534 0.46686 0.46838 0.48785 0.51075 0.51862 0.53759 0.61706 0.85548 1.04271 1.25602 Angle between quadratic step and forces= 84.41 degrees. 1 2 3 0.00419933 0.00001420 0.00000000 0.00000463 0.00000003 0.00000003 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 3.61709 3.61064 2.57958 2.74985 2.28122 2.59512 2.63006 2.17653 2.86108 2.88011 2.86887 2.87458 2.93539 2.77944 2.04692 2.80043 2.04640 2.06672 2.06709 2.05109 2.06752 2.06514 2.06722 2.51904 2.04386 2.86783 2.76844 2.06585 2.64340 2.63061 2.62970 2.04577 2.64041 2.04667 2.64065 2.62200 2.04791 2.04633 2.62543 2.63039 2.63661 2.04680 2.62980 2.04361 2.63436 2.04832 2.63759 2.04802 2.04801 2.04983 2.06359 2.11518 2.02124 2.13851 1.99690 1.96389 2.14560 2.01276 2.11557 1.96213 1.99559 2.23858 2.01864 2.14630 1.98518 1.90273 1.91823 1.90332 1.98538 1.88291 1.87830 1.89292 1.92636 1.95606 1.92238 1.88605 1.88616 1.88482 2.20160 2.05614 2.02521 2.14639 1.98290 2.15359 2.00121 2.16943 2.11231 1.90409 1.85927 1.88395 1.99485 1.92543 1.89227 2.03557 2.14268 2.10429 2.08483 2.10036 2.09797 2.08082 2.10426 2.09808 2.14467 2.03580 2.10222 2.10850 2.08782 2.08679 2.08546 2.07358 2.12411 2.07454 2.08999 2.11803 2.07743 2.08194 2.12381 2.08029 2.08310 2.11980 2.09994 2.08670 2.09653 2.09827 2.08102 2.10386 2.09234 2.09482 2.09602 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3.877476 2.141099 3.400514 1.083764 2.158717 3.580274 4.404988 7.504743 7.188565 6.684782 6.922874 5.477783 6.567683 4.989882 6.516282 4.448141 7.950574 8.029270 6.575989 4.960253 2.485350 4.299196 0.000000 5.683274 7.245637 6.829560 5.398748 5.248287 9.874396 6.970235 5.865753 5.732266 8.271875 7.421094 6.201701 5.834676 6.153301 7.290391 7.078425 8.734333 5.869562 8.229466 6.040951 8.341454 7.358553 3.856874 3.400630 3.398236 2.151699 2.153968 1.083760 5.419323 5.210220 8.839875 8.940791 8.264498 8.043354 6.696131 8.147369 6.825194 6.965328 5.000249 9.168271 9.350318 7.715982 4.308908 4.304055 2.480286 2.489914 0.000000 C22H19Br2NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 486.0482999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nBr0Br0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.0317,-1.6958,-.5577;1.1803,-.1119,-2.6624;-2.4684,-.7242,.6279;-2.0168,-.156,2.7698;.6424,3.4766,-.0461;-5.5234,-.2029,-.6138;-1.0379,-3.3591,1.0513;.0858,-2.3852,.7667;-.9576,-2.0801,1.8763;-2.1389,-3.6078,.036;-.6461,-4.6201,1.8065;.152,-1.577,-.4604;-1.8577,-.9037,1.8354;1.2615,-1.2147,-1.1043;-3.2326,.4995,.438;-2.4252,1.4622,-.4131;-4.5142,.1034,-.1509;-1.2925,2.027,.1823;-2.7468,1.7493,-1.7367;-.4769,2.8724,-.5637;-1.9298,2.6186,-2.4641;-.7978,3.1782,-1.8889;1.2334,2.9128,1.0809;1.1874,3.6097,2.2819;1.8941,1.6921,.9767;1.812,3.0657,3.4046;2.5078,1.1541,2.1039;2.4671,1.8381,3.3199;1.0516,-2.6609,1.1723;-.571,-2.194,2.8814;-3.0398,-3.9641,.5434;-1.8141,-4.3875,-.6591;-2.4113,-2.7277,-.5379;-1.5065,-5.0211,2.3504;.1542,-4.4352,2.5273;-.3001,-5.3862,1.1066;-.7785,-1.2184,-.8791;-3.4245,.933,1.4231;-1.0476,1.8038,1.213;-3.6226,1.3102,-2.1984;-2.1761,2.8496,-3.4938;-.1472,3.843,-2.4433;.6664,4.5583,2.3244;1.9206,1.1834,.0227;1.7802,3.6014,4.3464;3.023,.204,2.0233;2.9467,1.4176,4.1961; 0.1347792 0.1236016 0.1061258 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= 1.06D-06 NBF= 782 NBsUse= 779 1.00D-06 EigRej= 8.87D-07 NBFU= 779 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= 798 795 796 796 798 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -6278.78716809906 -6278.78716810 1 6.267874877980e+03 -2.260787717049e+04 6.225131470347e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323280456 LenY= 11322617046 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 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. 14490 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 141 IRICut= 352 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 76.79% of shell-pairs survive, threshold= 0.20 IRatSp=77. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 8.23D-14 1.00D-09 XBig12= 3.54D+02 5.65D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 8.23D-14 1.00D-09 XBig12= 8.39D+01 1.55D+00. 141 vectors produced by pass 2 Test12= 8.23D-14 1.00D-09 XBig12= 1.79D+00 7.66D-02. 141 vectors produced by pass 3 Test12= 8.23D-14 1.00D-09 XBig12= 1.36D-02 8.37D-03. 141 vectors produced by pass 4 Test12= 8.23D-14 1.00D-09 XBig12= 5.18D-05 6.28D-04. 136 vectors produced by pass 5 Test12= 8.23D-14 1.00D-09 XBig12= 9.99D-08 2.44D-05. 62 vectors produced by pass 6 Test12= 8.23D-14 1.00D-09 XBig12= 1.41D-10 8.01D-07. 3 vectors produced by pass 7 Test12= 8.23D-14 1.00D-09 XBig12= 1.75D-13 2.62D-08. 1 vectors produced by pass 8 Test12= 8.23D-14 1.00D-09 XBig12= 3.22D-16 1.74D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 907 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 303.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 312.359 8.470 290.407 23.942 -18.689 306.395 480.331 10.556 433.137 30.752 -28.552 515.519 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT89995.600S Sun Sep 8 14:20:13 2024 -482.85541 -482.85028 -62.50813 -62.50297 -56.32862 -56.32457 -56.32444 -56.32355 -56.31936 -56.31923 -19.19901 -19.17465 -19.13719 -14.33525 -10.33227 -10.29907 -10.28707 -10.25648 -10.24528 -10.22970 -10.22731 -10.22244 -10.21955 -10.21523 -10.21396 -10.19587 -10.19355 -10.19204 -10.19087 -10.18953 -10.18862 -10.18740 -10.18595 -10.18578 -10.18527 -10.17876 -8.71781 -8.71264 -6.54956 -6.54469 -6.53612 -6.53582 -6.53080 -6.53047 -2.66041 -2.65658 -2.65638 -2.65548 -2.65154 -2.65130 -2.64570 -2.64569 -2.64028 -2.64027 -1.13847 -1.09534 -1.05285 -0.93413 -0.91605 -0.88760 -0.87561 -0.86929 -0.82347 -0.79667 -0.77913 -0.77799 -0.76523 -0.76420 -0.75164 -0.73849 -0.71431 -0.68306 -0.65497 -0.63456 -0.62812 -0.61711 -0.60880 -0.59726 -0.57241 -0.56772 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0.17794 0.18028 0.18183 0.18516 0.18908 0.18953 0.19089 0.19334 0.19612 0.20050 0.20169 0.20278 0.20360 0.20688 0.21066 0.21146 0.21371 0.21642 0.21973 0.22109 0.22319 0.22792 0.22865 0.23123 0.23139 0.23498 0.23837 0.23927 0.24073 0.24207 0.24546 0.24881 0.24951 0.25061 0.25202 0.25536 0.25611 0.25880 0.26148 0.26423 0.26612 0.26953 0.27111 0.27417 0.27531 0.27855 0.28228 0.28371 0.28737 0.28903 0.28959 0.29282 0.29462 0.30091 0.30287 0.30324 0.31053 0.31077 0.31630 0.32137 0.32407 0.32510 0.33260 0.33423 0.34000 0.34184 0.34582 0.34876 0.35239 0.35616 0.36052 0.36575 0.36905 0.37207 0.37525 0.37679 0.38243 0.38464 0.38866 0.39152 0.39511 0.39860 0.40490 0.41036 0.41126 0.41888 0.43016 0.43320 0.43948 0.44720 0.45175 0.45714 0.46097 0.46469 0.47292 0.48370 0.49018 0.49587 0.50012 0.50668 0.50997 0.51224 0.52535 0.52783 0.53827 0.53898 0.54650 0.54981 0.55334 0.55775 0.56128 0.56293 0.56542 0.57163 0.57803 0.58050 0.58455 0.58694 0.59360 0.59747 0.59949 0.60477 0.60966 0.61205 0.62054 0.62458 0.62824 0.63115 0.63568 0.63730 0.64154 0.64571 0.64733 0.65441 0.65626 0.66098 0.66245 0.66869 0.67195 0.67203 0.67496 0.68126 0.68408 0.68489 0.68534 0.69200 0.69959 0.70060 0.70257 0.70662 0.71148 0.71588 0.71734 0.72468 0.73001 0.73435 0.73559 0.74109 0.74490 0.75100 0.75658 0.76102 0.76412 0.76949 0.77593 0.77970 0.78008 0.78538 0.79287 0.79881 0.79955 0.80564 0.81187 0.82012 0.82367 0.83108 0.83447 0.83654 0.84124 0.84381 0.84531 0.85201 0.85567 0.86304 0.86565 0.86994 0.87768 0.88791 0.89331 0.90156 0.90489 0.90947 0.91545 0.92531 0.93753 0.94037 0.94728 0.95081 0.95962 0.96178 0.96936 0.97282 0.97951 0.98527 0.99071 0.99589 1.00368 1.00655 1.01855 1.02558 1.03192 1.03721 1.04370 1.04728 1.05214 1.05644 1.05961 1.06927 1.07145 1.07727 1.08471 1.08878 1.09140 1.10331 1.11442 1.11925 1.12797 1.12931 1.14447 1.14477 1.16017 1.17228 1.18745 1.19210 1.20248 1.20902 1.23112 1.24048 1.25072 1.26868 1.28033 1.29622 1.30523 1.31331 1.31731 1.32426 1.33444 1.34900 1.36193 1.37455 1.38078 1.38777 1.39349 1.39819 1.41643 1.43262 1.43915 1.44985 1.45353 1.46593 1.47498 1.48674 1.49018 1.49725 1.50417 1.50870 1.51505 1.52094 1.52405 1.53261 1.54232 1.54525 1.54960 1.55475 1.56356 1.56694 1.57065 1.58045 1.58240 1.58921 1.59073 1.59771 1.60891 1.61804 1.62834 1.62970 1.64544 1.65095 1.65602 1.66187 1.66342 1.66754 1.67507 1.67872 1.68976 1.69215 1.69775 1.71208 1.71932 1.72194 1.73082 1.74350 1.74441 1.74717 1.75032 1.75930 1.76336 1.76969 1.77459 1.78619 1.79567 1.80911 1.82181 1.82558 1.83586 1.84883 1.86473 1.86745 1.87724 1.88439 1.89515 1.90716 1.91294 1.91752 1.92007 1.92455 1.93080 1.93510 1.94695 1.95029 1.95872 1.96230 1.96442 1.97724 1.98199 1.98307 1.99022 2.00397 2.00600 2.01414 2.02081 2.02474 2.02659 2.03461 2.04608 2.05718 2.05967 2.06973 2.07550 2.08536 2.08773 2.09782 2.09922 2.11295 2.11851 2.13379 2.13399 2.14391 2.15412 2.16256 2.17212 2.18409 2.19281 2.20562 2.22279 2.23192 2.23508 2.25901 2.26497 2.27597 2.28349 2.32643 2.33254 2.33742 2.34717 2.35156 2.36651 2.39612 2.40584 2.41588 2.42248 2.42732 2.43719 2.45780 2.47189 2.48081 2.49099 2.49364 2.50488 2.51159 2.51946 2.52493 2.53350 2.54939 2.56336 2.60424 2.61389 2.62629 2.63215 2.63452 2.65427 2.66114 2.66190 2.67879 2.68525 2.69782 2.70450 2.71059 2.71685 2.73255 2.74054 2.74600 2.74773 2.75258 2.75652 2.76075 2.77207 2.77554 2.78129 2.78712 2.80122 2.80618 2.81245 2.81516 2.82286 2.84104 2.84354 2.84786 2.85167 2.86427 2.86683 2.87375 2.88015 2.89099 2.89472 2.90139 2.90364 2.92828 2.93023 2.93946 2.94762 2.96617 2.97280 2.97613 2.98514 3.00334 3.00497 3.01755 3.04011 3.05197 3.05592 3.06706 3.07936 3.08006 3.09643 3.10213 3.12251 3.14133 3.14624 3.15667 3.16669 3.17451 3.17540 3.19748 3.21907 3.22771 3.25253 3.27898 3.31751 3.32468 3.34362 3.35497 3.36067 3.38289 3.38553 3.41344 3.42098 3.45190 3.51867 3.54014 3.54402 3.55891 3.56700 3.61716 3.62434 3.65642 3.67808 3.68586 3.70550 3.73461 3.77530 3.79555 3.80289 3.83352 3.84078 3.87918 3.98459 3.99437 4.00080 4.01093 4.02672 4.02946 4.08275 4.10211 4.10920 4.14507 4.14787 4.15124 4.15230 4.16793 4.17677 4.18374 4.19957 4.21080 4.22342 4.25028 4.26195 4.27589 4.28485 4.33456 4.39958 4.53692 4.54343 4.55500 4.57808 4.62486 4.83781 4.84901 5.12372 5.14946 5.16683 5.24941 5.39655 5.45264 5.63086 5.89390 5.89765 6.80739 6.83646 7.60029 7.61696 7.64736 7.66942 7.74158 7.74786 23.56781 23.61244 23.64020 23.76657 23.78860 23.84606 23.87974 23.93414 23.94245 23.94595 23.96107 23.98529 23.98741 23.99679 24.06870 24.07426 24.08520 24.09285 24.17726 24.18777 24.19227 24.35691 35.88439 48.05456 48.08090 49.93065 49.98753 50.02429 289.79418 289.81125 289.84212 289.87123 289.95577 289.968331020 .880341020 .91209 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 0.048914 0.032712 0.246084 -0.169212 0.000104 -0.198399 0.093414 -0.059936 -0.165696 -0.584978 -0.296782 -0.161103 -0.357996 -0.024410 -0.052223 0.831931 -0.682119 0.140724 -0.274647 -0.350049 -0.415692 0.002253 -0.451943 -0.179991 0.683035 -0.057869 -0.098762 -0.452579 0.162491 0.181904 0.159039 0.152216 0.160688 0.156124 0.136593 0.155154 0.179015 0.254626 0.186910 0.145328 0.134010 0.132439 0.129477 0.133598 0.131196 0.138782 0.125623 -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 0.048914 0.032712 0.246084 -0.169212 0.000104 -0.198399 0.093414 0.102555 0.016208 -0.113035 0.151089 0.017912 -0.357996 -0.024410 0.202403 0.831931 -0.682119 0.327635 -0.129319 -0.350049 -0.281683 0.134692 -0.451943 -0.050514 0.816633 0.073326 0.040020 -0.326956 -0.00000 9.83714519e-01 -6.54194573e-01 4.65566810e-01 3.12359268e+02 8.47033616e+00 2.90407351e+02 2.39421458e+01 -1.86888301e+01 3.06394967e+02 -3.4700 -1.8208 0.0075 0.0086 0.0103 2.3182 11.9655 14.3428 26.3422 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.9100 14.2639 26.3415 32.2127 36.1134 44.6935 46.6064 56.3175 63.5690 76.2991 85.8501 102.3106 120.2056 141.4760 164.1876 175.4289 182.8477 205.4616 217.6024 234.3581 238.6893 258.2394 273.1545 291.5643 309.1867 318.7392 347.4483 374.6068 386.7902 412.4544 418.8732 423.3458 435.2854 451.3522 477.6487 489.4837 491.9540 506.4643 553.9353 570.2795 577.8034 591.2638 629.4183 637.5233 656.5515 669.6409 702.6551 706.7388 721.0665 747.5522 766.2822 791.0260 793.3702 812.9227 839.6869 844.3836 860.2300 896.1262 899.5976 905.3512 913.3149 926.5553 938.9619 954.0636 973.5591 978.2218 985.4595 993.1606 999.4921 1005.1593 1014.1754 1015.8080 1019.5833 1043.1650 1044.5604 1059.3588 1095.2015 1096.4436 1112.1912 1145.5645 1167.8901 1174.7586 1187.3894 1188.6258 1197.7658 1214.0516 1227.1236 1268.5632 1281.7294 1306.6701 1311.5588 1322.9591 1333.2426 1339.2629 1345.7364 1354.6526 1363.2858 1382.5475 1417.5915 1425.7088 1443.1123 1474.2374 1483.8409 1485.8711 1493.4329 1510.2465 1516.0975 1517.6700 1524.0612 1626.7173 1630.9765 1638.6172 1644.4501 1656.1381 1771.4652 2363.5383 3019.9303 3033.4476 3066.7354 3082.2193 3086.3401 3093.0075 3161.3292 3166.5145 3167.5734 3173.5131 3174.6657 3177.8338 3188.5215 3191.0978 3194.8175 3196.8243 3199.7037 3204.8132 3219.3899 5.2166 6.0158 9.5182 7.5036 9.2419 5.7919 8.7347 7.4377 7.2110 7.3878 5.2213 5.7477 8.4410 3.9769 4.6489 3.5788 2.9389 1.9305 4.0254 2.4326 2.1504 4.2402 5.8552 4.6363 5.3455 3.6756 5.6846 5.4702 3.1736 6.1074 4.2266 3.0635 5.9833 4.2081 3.8484 3.1946 3.9413 4.0382 6.5464 4.8074 6.4523 5.9465 5.9226 4.9830 4.3926 5.8613 2.9633 1.8385 3.6435 6.7899 2.8511 5.0946 1.7368 2.4394 4.4493 1.2474 4.4447 2.5091 1.6010 1.6835 1.5173 1.8261 2.8064 4.2743 1.7269 1.8310 1.3650 1.3157 1.9866 1.3119 3.8980 1.6914 5.9948 2.1469 2.9795 2.1140 1.3545 1.4944 1.6074 1.7793 2.7413 1.7024 1.1365 1.2218 1.1880 2.6289 3.1869 3.9211 2.2793 1.4988 1.7056 2.2983 1.5006 1.8977 1.9988 1.3964 2.9983 1.4643 1.2744 1.6443 1.3940 2.8529 2.2565 1.0444 1.0546 1.0697 1.0933 2.2750 2.4185 5.7255 5.9962 6.0378 5.7802 7.1638 11.4275 12.6729 1.0349 1.0424 1.0820 1.1022 1.1015 1.1024 1.0881 1.0860 1.0937 1.0884 1.0875 1.0898 1.0938 1.0918 1.0914 1.0964 1.0961 1.0869 1.0919 0.0004 0.0007 0.0039 0.0046 0.0071 0.0068 0.0112 0.0139 0.0172 0.0253 0.0227 0.0354 0.0719 0.0469 0.0738 0.0649 0.0579 0.0480 0.1123 0.0787 0.0722 0.1666 0.2574 0.2322 0.3011 0.2200 0.4043 0.4523 0.2797 0.6122 0.4369 0.3235 0.6679 0.5051 0.5173 0.4510 0.5620 0.6103 1.1835 0.9212 1.2692 1.2248 1.3824 1.1933 1.1156 1.5486 0.8620 0.5410 1.1161 2.2356 0.9864 1.8782 0.6441 0.9498 1.8483 0.5240 1.9379 1.1871 0.7634 0.8130 0.7457 0.9237 1.4578 2.2923 0.9644 1.0323 0.7810 0.7646 1.1693 0.7809 2.3622 1.0283 3.6717 1.3765 1.9154 1.3978 0.9572 1.0585 1.1715 1.3758 2.2030 1.3842 0.9441 1.0171 1.0042 2.2829 2.8275 3.7178 2.2062 1.5078 1.7287 2.3701 1.5716 2.0055 2.1327 1.5098 3.2832 1.6491 1.5089 1.9692 1.7105 3.6532 2.9273 1.3586 1.3859 1.4376 1.4807 3.0873 3.3098 8.9266 9.3976 9.5518 9.2095 11.5768 21.1285 41.7110 5.5606 5.6516 5.9957 6.1694 6.1819 6.2135 6.4069 6.4157 6.4655 6.4586 6.4579 6.4841 6.5517 6.5505 6.5636 6.6014 6.6120 6.5775 6.6676 0.0652 0.5380 0.1665 0.0611 0.0887 1.4749 1.8108 0.1552 0.9724 1.9430 0.9886 0.4058 2.6027 0.6481 0.2523 0.0775 0.2732 0.6662 0.7418 2.2624 0.8797 5.7920 2.1366 1.4848 3.8882 3.8838 1.5636 1.4768 4.5771 3.8264 6.6763 0.6580 11.8984 0.5016 10.9980 6.8291 2.3180 3.7205 3.1011 6.3686 1.2353 1.8967 1.3493 2.4027 0.6330 4.2005 13.4979 37.4148 15.8344 70.6585 2.3165 3.7054 56.6653 37.3704 5.7982 0.0936 16.2967 26.4326 38.9150 15.5805 0.3534 12.8340 29.7987 30.7975 9.9071 24.7040 0.6477 0.2054 83.0248 2.5003 2.6755 28.8774 0.0068 15.3842 15.4445 62.7837 28.4659 13.1543 2.2241 19.2549 2.1845 8.4609 1.0261 34.6602 6.4395 93.7704 98.9296 208.8833 165.7192 38.4321 18.5103 5.5406 18.2260 14.9840 0.0977 12.2184 25.1250 8.2318 7.5158 16.7123 3.5867 46.0673 3.9700 0.6758 6.1447 10.2826 4.8573 133.9858 30.6529 98.9958 5.0005 15.7906 22.0598 6.9113 339.3108 1.8887 28.3018 36.7822 14.4063 0.2045 36.2553 23.8261 1.0455 0.2581 6.4439 2.3718 5.7466 9.0958 15.8742 1.6064 1.0854 5.4574 3.3890 15.2811 0.5838 -0.01 0.02 -0.01 -0.02 -0.06 -0.05 0.00 -0.02 -0.02 0.00 0.00 -0.03 -0.09 0.10 0.14 0.03 -0.04 -0.10 0.00 -0.01 0.01 -0.00 -0.02 -0.02 0.01 0.00 -0.01 -0.01 -0.03 0.02 0.01 -0.00 0.02 -0.01 -0.04 -0.03 0.00 -0.00 -0.02 -0.01 -0.03 -0.03 -0.01 -0.02 -0.03 0.00 -0.00 0.00 0.01 -0.03 -0.07 -0.05 0.05 0.05 0.07 -0.04 -0.02 -0.03 0.05 0.08 0.08 -0.04 0.00 0.04 0.01 0.05 -0.04 0.07 0.09 0.18 0.13 0.06 -0.20 -0.02 0.09 0.24 0.12 0.02 -0.14 -0.03 0.04 0.09 0.04 0.01 0.00 -0.01 -0.02 0.01 0.02 -0.01 -0.00 -0.03 0.03 -0.01 -0.04 0.03 -0.02 -0.04 0.01 0.01 0.01 0.04 0.01 0.01 0.01 0.00 -0.01 0.03 -0.01 -0.06 -0.04 -0.04 -0.03 -0.03 -0.10 0.08 0.07 0.11 -0.08 -0.06 0.13 -0.07 -0.02 0.05 0.02 0.08 0.30 0.20 0.07 -0.36 -0.08 0.11 0.41 0.17 -0.00 -0.25 -0.10 0.04 0.13 0.03 -0.02 -0.01 0.01 0.07 0.03 0.03 0.05 0.00 -0.03 -0.01 0.05 -0.11 0.00 -0.00 0.01 -0.06 -0.04 0.06 0.14 -0.08 -0.09 -0.12 -0.05 -0.12 -0.08 -0.04 -0.13 -0.06 -0.09 -0.01 -0.13 -0.12 -0.13 -0.17 -0.02 -0.07 -0.04 0.01 -0.09 -0.02 -0.00 -0.02 0.01 0.03 -0.01 0.04 0.01 -0.02 0.02 -0.01 0.03 0.10 0.02 -0.01 -0.00 -0.01 -0.05 0.02 -0.00 -0.01 -0.03 -0.02 -0.06 -0.01 -0.02 -0.04 -0.03 0.02 0.06 -0.05 0.06 0.12 -0.08 0.01 0.05 -0.00 0.10 0.18 -0.07 0.04 0.11 0.01 0.09 0.17 -0.03 -0.06 -0.17 -0.09 -0.04 -0.18 -0.07 -0.10 -0.00 -0.14 -0.12 -0.00 -0.15 -0.06 0.02 -0.09 -0.14 -0.13 -0.19 -0.12 -0.19 -0.16 -0.15 -0.12 -0.20 -0.01 -0.07 -0.06 0.08 -0.02 0.06 0.03 0.01 -0.01 -0.02 -0.06 0.04 -0.04 -0.08 -0.01 -0.03 -0.04 -0.05 0.07 0.13 -0.12 -0.02 -0.00 0.02 0.13 0.23 -0.10 0.03 0.10 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Gaussian 16 8-Sep-2024 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 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 486.0482999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nBr0Br0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3609,1.0697,-3.3016;1.1743,2.5136,-.5412;-2.1725,-.4527,1.5836;-2.0442,-2.6555,1.088;3.0421,-1.1385,1.2436;-3.0889,.5036,4.6483;-3.6042,.029,-1.0406;-2.1423,-.0025,-1.4328;-2.7619,-1.1669,-.6124;-4.1309,1.0528,-.051;-4.5956,-.2673,-2.1557;-1.1367,.8945,-.8434;-2.3043,-1.526,.7506;-.0737,1.402,-1.4673;-1.5637,-.6844,2.8849;-.132,-.1816,2.8598;-2.4194,-.0182,3.8699;.7752,-.9112,2.0844;.2736,.9708,3.5272;2.0901,-.4694,1.9729;1.6033,1.3871,3.423;2.5113,.6784,2.6495;2.6151,-2.0105,.2464;2.8254,-3.3738,.4125;2.0306,-1.5035,-.9106;2.4335,-4.2478,-.602;1.6365,-2.3839,-1.9138;1.8353,-3.757,-1.7616;-1.9442,-.281,-2.4607;-2.9096,-2.0737,-1.1855;-5.0395,.6756,.4269;-4.3901,1.9691,-.5892;-3.426,1.3037,.7352;-5.5274,-.6638,-1.7415;-4.2048,-.9965,-2.8696;-4.8311,.6496,-2.7039;-1.246,1.1589,.1997;-1.585,-1.7598,3.0799;.4567,-1.8087,1.5696;-.4295,1.5369,4.1258;1.9269,2.2812,3.9429;3.5417,.9954,2.5479;3.2858,-3.7315,1.3253;1.8938,-.4355,-1.0113;2.5922,-5.3132,-.4809;1.1819,-1.9898,-2.8153;1.5285,-4.4406,-2.5446; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Deltamethrin-cis CONF80 gas 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 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2.498956 4.955848 0.000000 3.204871 5.044986 5.741497 5.107469 4.545222 8.953309 5.489263 4.112229 4.591715 6.717453 6.064789 4.193296 5.008386 3.859745 6.460169 6.099391 7.845215 5.033453 7.058091 5.105163 7.106131 6.224976 3.380593 3.877476 2.141099 3.400514 1.083764 2.158717 3.580274 4.404988 7.504743 7.188565 6.684782 6.922874 5.477783 6.567683 4.989882 6.516282 4.448141 7.950574 8.029270 6.575989 4.960253 2.485350 4.299196 0.000000 5.683274 7.245637 6.829560 5.398748 5.248287 9.874396 6.970235 5.865753 5.732266 8.271875 7.421094 6.201701 5.834676 6.153301 7.290391 7.078425 8.734333 5.869562 8.229466 6.040951 8.341454 7.358553 3.856874 3.400630 3.398236 2.151699 2.153968 1.083760 5.419323 5.210220 8.839875 8.940791 8.264498 8.043354 6.696131 8.147369 6.825194 6.965328 5.000249 9.168271 9.350318 7.715982 4.308908 4.304055 2.480286 2.489914 0.000000 C22H19Br2NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 486.0482999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nBr0Br0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.0317,-1.6958,-.5577;1.1803,-.1119,-2.6624;-2.4684,-.7242,.6279;-2.0168,-.156,2.7698;.6424,3.4766,-.0461;-5.5234,-.2029,-.6138;-1.0379,-3.3591,1.0513;.0858,-2.3852,.7667;-.9576,-2.0801,1.8763;-2.1389,-3.6078,.036;-.6461,-4.6201,1.8065;.152,-1.577,-.4604;-1.8577,-.9037,1.8354;1.2615,-1.2147,-1.1043;-3.2326,.4995,.438;-2.4252,1.4622,-.4131;-4.5142,.1034,-.1509;-1.2925,2.027,.1823;-2.7468,1.7493,-1.7367;-.4769,2.8724,-.5637;-1.9298,2.6186,-2.4641;-.7978,3.1782,-1.8889;1.2334,2.9128,1.0809;1.1874,3.6097,2.2819;1.8941,1.6921,.9767;1.812,3.0657,3.4046;2.5078,1.1541,2.1039;2.4671,1.8381,3.3199;1.0516,-2.6609,1.1723;-.571,-2.194,2.8814;-3.0398,-3.9641,.5434;-1.8141,-4.3875,-.6591;-2.4113,-2.7277,-.5379;-1.5065,-5.0211,2.3504;.1542,-4.4352,2.5273;-.3001,-5.3862,1.1066;-.7785,-1.2184,-.8791;-3.4245,.933,1.4231;-1.0476,1.8038,1.213;-3.6226,1.3102,-2.1984;-2.1761,2.8496,-3.4938;-.1472,3.843,-2.4433;.6664,4.5583,2.3244;1.9206,1.1834,.0227;1.7802,3.6014,4.3464;3.023,.204,2.0233;2.9467,1.4176,4.1961; 0.1347792 0.1236016 0.1061258 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= 1.06D-06 NBF= 782 NBsUse= 779 1.00D-06 EigRej= 8.87D-07 NBFU= 779 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= 798 795 796 796 798 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -6278.78716809949 -6278.78716810 1 6.267874878473e+03 -2.260787717071e+04 6.225131470069e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323280456 LenY= 11322617046 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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1.57065 1.58045 1.58240 1.58921 1.59073 1.59771 1.60891 1.61804 1.62834 1.62970 1.64544 1.65095 1.65602 1.66187 1.66342 1.66754 1.67507 1.67872 1.68976 1.69215 1.69775 1.71208 1.71932 1.72194 1.73082 1.74350 1.74441 1.74717 1.75032 1.75930 1.76336 1.76969 1.77459 1.78619 1.79567 1.80911 1.82181 1.82558 1.83586 1.84883 1.86473 1.86745 1.87724 1.88439 1.89515 1.90716 1.91294 1.91752 1.92007 1.92455 1.93080 1.93510 1.94695 1.95029 1.95872 1.96230 1.96442 1.97724 1.98199 1.98307 1.99022 2.00397 2.00600 2.01414 2.02081 2.02474 2.02659 2.03461 2.04608 2.05718 2.05967 2.06973 2.07550 2.08536 2.08773 2.09782 2.09922 2.11295 2.11851 2.13379 2.13399 2.14391 2.15412 2.16256 2.17212 2.18409 2.19281 2.20562 2.22279 2.23192 2.23508 2.25901 2.26497 2.27597 2.28349 2.32643 2.33254 2.33742 2.34717 2.35156 2.36651 2.39612 2.40584 2.41588 2.42248 2.42732 2.43719 2.45780 2.47189 2.48081 2.49099 2.49364 2.50488 2.51159 2.51946 2.52493 2.53350 2.54939 2.56336 2.60424 2.61389 2.62629 2.63215 2.63452 2.65427 2.66114 2.66190 2.67879 2.68525 2.69782 2.70450 2.71059 2.71685 2.73255 2.74054 2.74600 2.74773 2.75258 2.75652 2.76075 2.77207 2.77554 2.78129 2.78712 2.80122 2.80618 2.81245 2.81516 2.82286 2.84104 2.84354 2.84786 2.85167 2.86427 2.86683 2.87375 2.88015 2.89099 2.89472 2.90139 2.90364 2.92828 2.93023 2.93946 2.94762 2.96617 2.97280 2.97613 2.98514 3.00334 3.00497 3.01755 3.04011 3.05197 3.05592 3.06706 3.07936 3.08006 3.09643 3.10213 3.12251 3.14133 3.14624 3.15667 3.16669 3.17451 3.17540 3.19748 3.21907 3.22771 3.25253 3.27898 3.31751 3.32468 3.34362 3.35497 3.36067 3.38289 3.38553 3.41344 3.42098 3.45190 3.51867 3.54014 3.54402 3.55891 3.56700 3.61716 3.62434 3.65642 3.67808 3.68586 3.70550 3.73461 3.77530 3.79555 3.80289 3.83352 3.84078 3.87918 3.98459 3.99437 4.00080 4.01093 4.02672 4.02946 4.08275 4.10211 4.10920 4.14507 4.14787 4.15124 4.15230 4.16793 4.17677 4.18374 4.19957 4.21080 4.22342 4.25028 4.26195 4.27589 4.28485 4.33456 4.39958 4.53692 4.54343 4.55500 4.57808 4.62486 4.83781 4.84901 5.12372 5.14946 5.16683 5.24941 5.39655 5.45264 5.63086 5.89390 5.89765 6.80739 6.83646 7.60029 7.61696 7.64736 7.66942 7.74158 7.74786 23.56781 23.61244 23.64020 23.76657 23.78860 23.84606 23.87974 23.93414 23.94245 23.94595 23.96107 23.98529 23.98741 23.99679 24.06870 24.07426 24.08520 24.09285 24.17726 24.18777 24.19227 24.35691 35.88439 48.05456 48.08090 49.93065 49.98753 50.02429 289.79418 289.81125 289.84212 289.87123 289.95577 289.968331020 .880341020 .91209 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 0.048914 0.032712 0.246084 -0.169212 0.000104 -0.198399 0.093414 -0.059936 -0.165696 -0.584978 -0.296782 -0.161103 -0.357996 -0.024409 -0.052223 0.831931 -0.682119 0.140724 -0.274647 -0.350049 -0.415692 0.002253 -0.451943 -0.179991 0.683035 -0.057869 -0.098762 -0.452579 0.162491 0.181904 0.159039 0.152216 0.160688 0.156124 0.136593 0.155154 0.179015 0.254626 0.186910 0.145328 0.134010 0.132439 0.129477 0.133598 0.131196 0.138782 0.125623 -0.00000 2.5004 -1.6628 1.1834 3.2275 -215.7298 -177.8462 -184.3914 -3.6675 4.6875 -6.3883 -23.0740 14.8096 8.2644 -3.6675 4.6875 -6.3883 303.6575 -101.3719 -108.1955 22.9685 -20.4022 1.5689 63.3111 11.8571 -4.8804 6.3547 -6990.7340 -5846.5255 -3507.3686 -316.7260 -356.3919 -116.5233 28.0144 -11.5159 3.2923 -2007.7899 -1568.9383 -1436.6755 -37.9790 -67.0951 -37.7408 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA ALCAMI 2024-09-08T00:00:00.000 0 Wavefunction Deltamethrin-cis CONF80 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-6278.7871681 RMSD=4.779e-09 Dipole=-0.1094621,-0.2113824,-1.2472982 Quadrupole=0.9766354,3.6532501,-4.6298855,0.3461453,15.4510335,3.4721682 PG=C01 [X(C22H19Br2N1O3)] 0 0.3608600916 1.069704213 -3.3015952723 0 1.1742670288 2.5135737578 -0.541187305 0 -2.1724714617 -0.4526873674 1.5836382498 0 -2.0442109728 -2.6555201728 1.0879848241 0 3.04209603 -1.1385208138 1.2435540214 0 -3.0889488358 0.5036398269 4.6482774613 0 -3.6042464448 0.0289751665 -1.0405945959 0 -2.1422572094 -0.0025074845 -1.4328250307 0 -2.761948194 -1.1668526542 -0.612367564 0 -4.130932202 1.0527573699 -0.0510378893 0 -4.5956103797 -0.2672780319 -2.1556614355 0 -1.1367062798 0.8945462757 -0.8433660154 0 -2.3042994079 -1.5260134993 0.7505931657 0 -0.0736536916 1.4020029192 -1.4673399127 0 -1.5636920195 -0.6843779659 2.884863106 0 -0.1320301499 -0.1815821306 2.8598165073 0 -2.4193794445 -0.0182298545 3.8698824847 0 0.775249309 -0.9111861372 2.0844191373 0 0.2735619708 0.9707877051 3.5271737747 0 2.0901118907 -0.4693943708 1.9728662344 0 1.603257168 1.3871362259 3.4229921388 0 2.5113122668 0.6783816901 2.6495115548 0 2.6150923939 -2.0105372652 0.2464218577 0 2.825410173 -3.3737657381 0.4124784066 0 2.0305560601 -1.503543002 -0.9106309687 0 2.433545711 -4.2477769945 -0.6020280308 0 1.6364512159 -2.3838666268 -1.9138014358 0 1.8353374142 -3.7569651381 -1.7615997512 0 -1.9442347529 -0.2810053197 -2.4606941289 0 -2.9096375493 -2.0737464907 -1.1854519722 0 -5.0394622 0.6756012849 0.426894131 0 -4.3901169819 1.9691075008 -0.5892253091 0 -3.4260347698 1.303737946 0.7352222263 0 -5.5274169309 -0.6637654368 -1.7414705978 0 -4.2048136638 -0.9965338642 -2.8696166917 0 -4.831055618 0.6496179187 -2.7038738852 0 -1.2459816514 1.1589255316 0.1996792407 0 -1.584982986 -1.7598213964 3.0799436941 0 0.4567149326 -1.808677274 1.5696296242 0 -0.4294604728 1.5368855031 4.1257499601 0 1.9269281356 2.2812079501 3.9428853754 0 3.5417261972 0.9954460377 2.5478605229 0 3.2857737065 -3.7315288175 1.3252894276 0 1.8937918282 -0.4355239038 -1.0112744079 0 2.5921950995 -5.3131585988 -0.4808608217 0 1.1818888846 -1.9898034574 -2.8152622847 0 1.5285228386 -4.4405697957 -2.5445969248 Gaussian 16 8-Sep-2024 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 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:.3609,1.0697,-3.3016;1.1743,2.5136,-.5412;-2.1725,-.4527,1.5836;-2.0442,-2.6555,1.088;3.0421,-1.1385,1.2436;-3.0889,.5036,4.6483;-3.6042,.029,-1.0406;-2.1423,-.0025,-1.4328;-2.7619,-1.1669,-.6124;-4.1309,1.0528,-.051;-4.5956,-.2673,-2.1557;-1.1367,.8945,-.8434;-2.3043,-1.526,.7506;-.0737,1.402,-1.4673;-1.5637,-.6844,2.8849;-.132,-.1816,2.8598;-2.4194,-.0182,3.8699;.7752,-.9112,2.0844;.2736,.9708,3.5272;2.0901,-.4694,1.9729;1.6033,1.3871,3.423;2.5113,.6784,2.6495;2.6151,-2.0105,.2464;2.8254,-3.3738,.4125;2.0306,-1.5035,-.9106;2.4335,-4.2478,-.602;1.6365,-2.3839,-1.9138;1.8353,-3.757,-1.7616;-1.9442,-.281,-2.4607;-2.9096,-2.0737,-1.1855;-5.0395,.6756,.4269;-4.3901,1.9691,-.5892;-3.426,1.3037,.7352;-5.5274,-.6638,-1.7415;-4.2048,-.9965,-2.8696;-4.8311,.6496,-2.7039;-1.246,1.1589,.1997;-1.585,-1.7598,3.0799;.4567,-1.8087,1.5696;-.4295,1.5369,4.1258;1.9269,2.2812,3.9429;3.5417,.9954,2.5479;3.2858,-3.7315,1.3253;1.8938,-.4355,-1.0113;2.5922,-5.3132,-.4809;1.1819,-1.9898,-2.8153;1.5285,-4.4406,-2.5446; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 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=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 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-cis CONF80 gas 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 3836.1485153222 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 -0.0648612540 0.000000 3.219665 0.000000 5.709724 4.951186 0.000000 6.239397 6.303359 2.261547 0.000000 5.720460 4.473464 5.270459 5.309991 0.000000 8.684589 7.010377 3.338638 4.873136 7.202676 0.000000 4.681593 5.408958 3.027966 3.764449 7.124202 5.731850 0.000000 3.302656 4.257348 3.050021 3.660952 5.943993 6.175129 1.514017 0.000000 4.688930 5.389285 2.383266 2.371176 6.093618 5.529183 1.524090 1.553341 0.000000 5.544602 5.524434 2.962110 4.404895 7.611176 4.844670 1.518140 2.641543 2.667560 0.000000 5.259970 6.605388 4.459635 4.768079 8.405254 7.011271 1.521165 2.571291 2.559943 2.527422 0.000000 2.883795 2.837809 2.962802 4.142059 5.094211 5.841422 2.622378 1.470816 2.635173 3.101323 3.877625 0.000000 5.501005 5.485197 1.365054 1.207172 5.383039 4.463979 2.704849 2.667329 1.481925 3.260254 3.909071 3.124594 0.000000 1.914084 1.910669 4.141664 5.184233 4.848825 6.877488 3.812139 2.500592 3.815354 4.311542 4.869125 1.333018 4.297475 0.000000 6.712151 5.427811 1.455156 2.710179 4.910542 2.616758 4.481289 4.409321 3.728166 4.269412 5.896897 4.071242 2.410800 5.051225 0.000000 6.306477 4.531788 2.421886 3.593910 3.688240 3.522994 5.226263 4.743401 4.465791 5.097831 6.714604 3.985096 3.312865 4.608192 1.517592 0.000000 7.768103 6.227508 2.340220 3.851624 6.162821 1.151768 5.051626 5.309967 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7.986141 3.674640 3.024892 2.594958 3.090815 3.797484 0.000000 5.030042 6.832053 4.925207 4.804482 8.334029 7.746897 2.181209 2.703072 2.684407 3.485605 1.092826 4.134629 4.122890 4.978538 6.339322 7.076589 7.040291 7.025011 8.052647 7.959498 8.888897 8.852823 7.566308 8.114643 6.555495 7.731776 6.079363 6.732838 2.406120 2.382075 3.789414 3.745604 4.346563 1.769951 0.000000 5.243065 6.649470 5.163904 5.750533 8.986999 7.557141 2.157952 3.044745 3.457625 2.773127 1.093924 4.143633 4.801168 4.972723 6.609780 7.329828 7.033952 7.536214 8.061403 8.427731 8.915313 9.086800 8.439537 9.193516 7.411716 9.009809 7.187133 8.046530 3.042849 3.662535 3.137804 2.531248 3.772180 1.770908 1.769029 0.000000 3.853417 2.870812 2.317547 3.997031 4.975494 4.859625 2.894215 2.194836 2.892545 2.897770 4.336093 1.081564 2.938101 2.052411 3.272449 3.180280 4.029013 3.452967 3.662872 4.114017 4.308130 4.511082 4.995555 6.096458 4.365458 6.588937 5.032554 6.124306 3.104601 3.890567 3.830891 3.341310 2.249535 5.041920 4.777161 4.641419 0.000000 7.246831 6.244034 2.071876 2.231830 5.016792 3.137649 4.925044 4.874812 3.920462 4.918892 6.221183 4.758044 2.449073 5.740996 1.093201 2.156471 2.086471 2.698508 3.333231 4.049339 4.492872 4.786412 5.072705 5.401088 5.390963 5.991278 5.975329 6.255215 5.745836 4.477372 4.990329 5.936033 4.274645 6.323777 6.545486 7.056552 4.114599 0.000000 5.658896 4.863361 2.958298 2.683981 2.690656 5.234178 5.165428 4.362527 3.941173 5.644544 6.463722 3.958403 2.893773 4.451173 2.660062 2.158389 4.094971 1.082572 3.404548 2.150410 3.868170 3.401908 2.539728 3.065814 2.953265 3.817481 3.722487 4.097989 4.933746 4.358103 6.138847 6.513378 5.045702 6.934266 6.488169 7.229562 3.685459 2.540072 0.000000 7.483871 5.030523 3.668626 5.423256 5.245623 2.900605 6.248534 6.016740 5.932997 5.601859 7.750351 5.060129 4.928291 5.606019 2.785730 2.155037 2.538431 3.407552 1.083052 3.874056 2.155976 3.400655 6.074759 6.963983 6.376599 8.000688 7.491093 8.234989 6.998608 6.884534 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2.498956 4.955848 0.000000 3.204871 5.044986 5.741497 5.107469 4.545222 8.953309 5.489263 4.112229 4.591715 6.717453 6.064789 4.193296 5.008386 3.859745 6.460169 6.099391 7.845215 5.033453 7.058091 5.105163 7.106131 6.224976 3.380593 3.877476 2.141099 3.400514 1.083764 2.158717 3.580274 4.404988 7.504743 7.188565 6.684782 6.922874 5.477783 6.567683 4.989882 6.516282 4.448141 7.950574 8.029270 6.575989 4.960253 2.485350 4.299196 0.000000 5.683274 7.245637 6.829560 5.398748 5.248287 9.874396 6.970235 5.865753 5.732266 8.271875 7.421094 6.201701 5.834676 6.153301 7.290391 7.078425 8.734333 5.869562 8.229466 6.040951 8.341454 7.358553 3.856874 3.400630 3.398236 2.151699 2.153968 1.083760 5.419323 5.210220 8.839875 8.940791 8.264498 8.043354 6.696131 8.147369 6.825194 6.965328 5.000249 9.168271 9.350318 7.715982 4.308908 4.304055 2.480286 2.489914 0.000000 C22H19Br2NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 486.0482999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nBr0Br0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.0317,-1.6958,-.5577;1.1803,-.1119,-2.6624;-2.4684,-.7242,.6279;-2.0168,-.156,2.7698;.6424,3.4766,-.0461;-5.5234,-.2029,-.6138;-1.0379,-3.3591,1.0513;.0858,-2.3852,.7667;-.9576,-2.0801,1.8763;-2.1389,-3.6078,.036;-.6461,-4.6201,1.8065;.152,-1.577,-.4604;-1.8577,-.9037,1.8354;1.2615,-1.2147,-1.1043;-3.2326,.4995,.438;-2.4252,1.4622,-.4131;-4.5142,.1034,-.1509;-1.2925,2.027,.1823;-2.7468,1.7493,-1.7367;-.4769,2.8724,-.5637;-1.9298,2.6186,-2.4641;-.7978,3.1782,-1.8889;1.2334,2.9128,1.0809;1.1874,3.6097,2.2819;1.8941,1.6921,.9767;1.812,3.0657,3.4046;2.5078,1.1541,2.1039;2.4671,1.8381,3.3199;1.0516,-2.6609,1.1723;-.571,-2.194,2.8814;-3.0398,-3.9641,.5434;-1.8141,-4.3875,-.6591;-2.4113,-2.7277,-.5379;-1.5065,-5.0211,2.3504;.1542,-4.4352,2.5273;-.3001,-5.3862,1.1066;-.7785,-1.2184,-.8791;-3.4245,.933,1.4231;-1.0476,1.8038,1.213;-3.6226,1.3102,-2.1984;-2.1761,2.8496,-3.4938;-.1472,3.843,-2.4433;.6664,4.5583,2.3244;1.9206,1.1834,.0227;1.7802,3.6014,4.3464;3.023,.204,2.0233;2.9467,1.4176,4.1961; 0.1347792 0.1236016 0.1061258 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= 1.06D-06 NBF= 782 NBsUse= 779 1.00D-06 EigRej= 8.87D-07 NBFU= 779 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= 798 795 796 796 798 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -6278.78716809948 -6278.78716809965 -0.000000000175 -6278.78716810 2 6.267874878173e+03 -2.260787717059e+04 6.225131470252e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323280456 LenY= 11322617046 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 4.2999 288.34 0.0006 0.000 125 127 0.61738 125 128 0.17701 126 127 -0.27306 -6278.62914796 2 Singlet-A 4.4909 276.08 0.0116 0.000 125 127 0.23821 126 127 0.61772 126 128 -0.20633 3 Singlet-A 4.5834 270.51 0.0160 0.000 125 127 0.11712 126 127 0.19729 126 128 0.64067 4 Singlet-A 4.8156 257.47 0.0279 0.000 125 127 0.10480 125 128 -0.32748 126 128 0.11143 126 129 0.58874 5 Singlet-A 4.8513 255.57 0.0119 0.000 125 127 -0.16115 125 128 0.57939 126 129 0.35160 6 Singlet-A 5.0493 245.55 0.0042 0.000 124 127 0.60793 124 128 -0.25136 126 130 -0.10941 7 Singlet-A 5.1068 242.78 0.0130 0.000 123 133 -0.12735 124 127 0.32771 124 128 0.41470 124 131 -0.10457 126 130 0.19280 126 131 -0.28332 126 133 0.10006 8 Singlet-A 5.1311 241.63 0.0748 0.000 123 127 0.18996 124 127 0.11039 125 129 0.60633 125 132 -0.13231 126 130 0.11287 9 Singlet-A 5.1865 239.05 0.0307 0.000 123 127 0.45245 124 128 0.19056 126 130 -0.45235 126 131 -0.11642 10 Singlet-A 5.2063 238.14 0.0283 0.000 123 127 -0.33973 123 128 -0.12013 124 128 0.35818 125 129 0.10034 126 130 -0.24335 126 131 0.35380 126 133 -0.11188 PT38889.500S Sun Sep 8 15:43:26 2024 -482.85541 -482.85028 -62.50813 -62.50297 -56.32862 -56.32457 -56.32444 -56.32355 -56.31936 -56.31923 -19.19901 -19.17465 -19.13719 -14.33525 -10.33227 -10.29907 -10.28707 -10.25648 -10.24528 -10.22970 -10.22731 -10.22244 -10.21955 -10.21523 -10.21396 -10.19587 -10.19355 -10.19204 -10.19087 -10.18953 -10.18862 -10.18740 -10.18595 -10.18578 -10.18527 -10.17876 -8.71781 -8.71264 -6.54956 -6.54469 -6.53612 -6.53582 -6.53080 -6.53047 -2.66041 -2.65658 -2.65638 -2.65548 -2.65154 -2.65130 -2.64570 -2.64569 -2.64028 -2.64027 -1.13847 -1.09534 -1.05285 -0.93413 -0.91605 -0.88760 -0.87561 -0.86929 -0.82347 -0.79667 -0.77913 -0.77799 -0.76523 -0.76420 -0.75164 -0.73849 -0.71431 -0.68306 -0.65497 -0.63456 -0.62812 -0.61711 -0.60880 -0.59726 -0.57241 -0.56772 -0.54367 -0.53045 -0.51676 -0.50830 -0.50368 -0.50086 -0.49105 -0.48757 -0.48506 -0.47007 -0.46730 -0.45898 -0.45538 -0.44832 -0.44234 -0.43791 -0.43215 -0.42470 -0.41446 -0.41051 -0.40759 -0.40320 -0.39455 -0.39344 -0.38883 -0.38579 -0.38356 -0.37884 -0.37272 -0.37005 -0.36533 -0.35880 -0.35832 -0.34387 -0.34012 -0.33595 -0.32687 -0.32187 -0.31375 -0.30317 -0.29735 -0.27901 -0.27028 -0.26515 -0.25415 -0.24448 -0.05881 -0.05275 -0.04500 -0.02943 -0.02642 -0.02234 -0.01883 -0.01260 -0.00791 0.00022 0.00223 0.00434 0.00901 0.01054 0.01727 0.02013 0.02372 0.02833 0.03373 0.03462 0.03812 0.03965 0.04566 0.04699 0.04958 0.05245 0.05942 0.06198 0.06335 0.06580 0.06659 0.07227 0.07613 0.07805 0.07963 0.08444 0.08600 0.09139 0.09444 0.09732 0.09900 0.10124 0.10415 0.10772 0.10931 0.11177 0.11305 0.11419 0.11526 0.11964 0.12025 0.12495 0.12768 0.12822 0.13182 0.13482 0.13731 0.13944 0.14263 0.14395 0.14625 0.15165 0.15222 0.15406 0.15782 0.15893 0.16500 0.16868 0.16982 0.17173 0.17414 0.17535 0.17794 0.18028 0.18183 0.18516 0.18908 0.18953 0.19089 0.19334 0.19612 0.20050 0.20169 0.20278 0.20360 0.20688 0.21066 0.21146 0.21371 0.21642 0.21973 0.22109 0.22319 0.22792 0.22865 0.23123 0.23139 0.23498 0.23837 0.23927 0.24073 0.24207 0.24546 0.24881 0.24951 0.25061 0.25202 0.25536 0.25611 0.25880 0.26148 0.26423 0.26612 0.26953 0.27111 0.27417 0.27531 0.27855 0.28228 0.28371 0.28737 0.28903 0.28959 0.29282 0.29462 0.30091 0.30287 0.30324 0.31053 0.31077 0.31630 0.32137 0.32407 0.32510 0.33260 0.33423 0.34000 0.34184 0.34582 0.34876 0.35239 0.35616 0.36052 0.36575 0.36905 0.37207 0.37525 0.37679 0.38243 0.38464 0.38866 0.39152 0.39511 0.39860 0.40490 0.41036 0.41126 0.41888 0.43016 0.43320 0.43948 0.44720 0.45175 0.45714 0.46097 0.46469 0.47292 0.48370 0.49018 0.49587 0.50012 0.50668 0.50997 0.51224 0.52535 0.52783 0.53827 0.53898 0.54650 0.54981 0.55334 0.55775 0.56128 0.56293 0.56542 0.57163 0.57803 0.58050 0.58455 0.58694 0.59360 0.59747 0.59949 0.60477 0.60966 0.61205 0.62054 0.62458 0.62824 0.63115 0.63568 0.63730 0.64154 0.64571 0.64733 0.65441 0.65626 0.66098 0.66245 0.66869 0.67195 0.67203 0.67496 0.68126 0.68408 0.68489 0.68534 0.69200 0.69959 0.70060 0.70257 0.70662 0.71148 0.71588 0.71734 0.72468 0.73001 0.73435 0.73559 0.74109 0.74490 0.75100 0.75658 0.76102 0.76412 0.76949 0.77593 0.77970 0.78008 0.78538 0.79287 0.79881 0.79955 0.80564 0.81187 0.82012 0.82367 0.83108 0.83447 0.83654 0.84124 0.84381 0.84531 0.85201 0.85567 0.86304 0.86565 0.86994 0.87768 0.88791 0.89331 0.90156 0.90489 0.90947 0.91545 0.92531 0.93753 0.94037 0.94728 0.95081 0.95962 0.96178 0.96936 0.97282 0.97951 0.98527 0.99071 0.99589 1.00368 1.00655 1.01855 1.02558 1.03192 1.03721 1.04370 1.04728 1.05214 1.05644 1.05961 1.06927 1.07145 1.07727 1.08471 1.08878 1.09140 1.10331 1.11442 1.11925 1.12797 1.12931 1.14447 1.14477 1.16017 1.17228 1.18745 1.19210 1.20248 1.20902 1.23112 1.24048 1.25072 1.26868 1.28033 1.29622 1.30523 1.31331 1.31731 1.32426 1.33444 1.34900 1.36193 1.37455 1.38078 1.38777 1.39349 1.39819 1.41643 1.43262 1.43915 1.44985 1.45353 1.46593 1.47498 1.48674 1.49018 1.49725 1.50417 1.50870 1.51505 1.52094 1.52405 1.53261 1.54232 1.54525 1.54960 1.55475 1.56356 1.56694 1.57065 1.58045 1.58240 1.58921 1.59073 1.59771 1.60891 1.61804 1.62834 1.62970 1.64544 1.65095 1.65602 1.66187 1.66342 1.66754 1.67507 1.67872 1.68976 1.69215 1.69775 1.71208 1.71932 1.72194 1.73082 1.74350 1.74441 1.74717 1.75032 1.75930 1.76336 1.76969 1.77459 1.78619 1.79567 1.80911 1.82181 1.82558 1.83586 1.84883 1.86473 1.86745 1.87724 1.88439 1.89515 1.90716 1.91294 1.91752 1.92007 1.92455 1.93080 1.93510 1.94695 1.95029 1.95872 1.96230 1.96442 1.97724 1.98199 1.98307 1.99022 2.00397 2.00600 2.01414 2.02081 2.02474 2.02659 2.03461 2.04608 2.05718 2.05967 2.06973 2.07550 2.08536 2.08773 2.09782 2.09922 2.11295 2.11851 2.13379 2.13399 2.14391 2.15412 2.16256 2.17212 2.18409 2.19281 2.20562 2.22279 2.23192 2.23508 2.25901 2.26497 2.27597 2.28349 2.32643 2.33254 2.33742 2.34717 2.35156 2.36651 2.39612 2.40584 2.41588 2.42248 2.42732 2.43719 2.45780 2.47189 2.48081 2.49099 2.49364 2.50488 2.51159 2.51946 2.52493 2.53350 2.54939 2.56336 2.60424 2.61389 2.62629 2.63215 2.63452 2.65427 2.66114 2.66190 2.67879 2.68525 2.69782 2.70450 2.71059 2.71685 2.73255 2.74054 2.74600 2.74773 2.75258 2.75652 2.76075 2.77207 2.77554 2.78129 2.78712 2.80122 2.80618 2.81245 2.81516 2.82286 2.84104 2.84354 2.84786 2.85167 2.86427 2.86683 2.87375 2.88015 2.89099 2.89472 2.90139 2.90364 2.92828 2.93023 2.93946 2.94762 2.96617 2.97280 2.97613 2.98514 3.00334 3.00497 3.01755 3.04011 3.05197 3.05592 3.06706 3.07936 3.08006 3.09643 3.10213 3.12251 3.14133 3.14624 3.15667 3.16669 3.17451 3.17540 3.19748 3.21907 3.22771 3.25253 3.27898 3.31751 3.32468 3.34362 3.35497 3.36067 3.38289 3.38553 3.41344 3.42098 3.45190 3.51867 3.54014 3.54402 3.55891 3.56700 3.61716 3.62434 3.65642 3.67808 3.68586 3.70550 3.73461 3.77530 3.79555 3.80289 3.83352 3.84078 3.87918 3.98459 3.99437 4.00080 4.01093 4.02672 4.02946 4.08275 4.10211 4.10920 4.14507 4.14787 4.15124 4.15230 4.16793 4.17677 4.18374 4.19957 4.21080 4.22342 4.25028 4.26195 4.27589 4.28485 4.33456 4.39958 4.53692 4.54343 4.55500 4.57808 4.62486 4.83781 4.84901 5.12372 5.14946 5.16683 5.24941 5.39655 5.45264 5.63086 5.89390 5.89765 6.80739 6.83646 7.60029 7.61696 7.64736 7.66942 7.74158 7.74786 23.56781 23.61244 23.64020 23.76657 23.78860 23.84606 23.87974 23.93414 23.94245 23.94595 23.96107 23.98529 23.98741 23.99679 24.06870 24.07426 24.08520 24.09285 24.17726 24.18777 24.19227 24.35691 35.88439 48.05456 48.08090 49.93065 49.98753 50.02429 289.79418 289.81125 289.84212 289.87123 289.95577 289.968331020 .880341020 .91209 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 0.048914 0.032712 0.246084 -0.169212 0.000104 -0.198399 0.093414 -0.059936 -0.165696 -0.584978 -0.296782 -0.161103 -0.357996 -0.024409 -0.052223 0.831931 -0.682119 0.140724 -0.274647 -0.350049 -0.415692 0.002253 -0.451943 -0.179991 0.683035 -0.057869 -0.098762 -0.452579 0.162491 0.181904 0.159039 0.152216 0.160688 0.156124 0.136593 0.155154 0.179015 0.254626 0.186910 0.145328 0.134010 0.132439 0.129477 0.133598 0.131196 0.138782 0.125623 -0.00000 2.5004 -1.6628 1.1834 3.2275 -215.7298 -177.8462 -184.3914 -3.6675 4.6875 -6.3883 -23.0740 14.8096 8.2644 -3.6675 4.6875 -6.3883 303.6575 -101.3719 -108.1956 22.9685 -20.4022 1.5689 63.3111 11.8571 -4.8804 6.3547 -6990.7340 -5846.5256 -3507.3686 -316.7260 -356.3919 -116.5234 28.0144 -11.5159 3.2922 -2007.7899 -1568.9383 -1436.6755 -37.9790 -67.0951 -37.7408 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA ALCAMI 2024-09-08T00:00:00.000 0 Electronic spectrum Deltamethrin-cis CONF80 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-6278.7871681 RMSD=2.072e-09 PG=C01 [X(C22H19Br2N1O3)] 0 0.3608600916 1.069704213 -3.3015952723 0 1.1742670288 2.5135737578 -0.541187305 0 -2.1724714617 -0.4526873674 1.5836382498 0 -2.0442109728 -2.6555201728 1.0879848241 0 3.04209603 -1.1385208138 1.2435540214 0 -3.0889488358 0.5036398269 4.6482774613 0 -3.6042464448 0.0289751665 -1.0405945959 0 -2.1422572094 -0.0025074845 -1.4328250307 0 -2.761948194 -1.1668526542 -0.612367564 0 -4.130932202 1.0527573699 -0.0510378893 0 -4.5956103797 -0.2672780319 -2.1556614355 0 -1.1367062798 0.8945462757 -0.8433660154 0 -2.3042994079 -1.5260134993 0.7505931657 0 -0.0736536916 1.4020029192 -1.4673399127 0 -1.5636920195 -0.6843779659 2.884863106 0 -0.1320301499 -0.1815821306 2.8598165073 0 -2.4193794445 -0.0182298545 3.8698824847 0 0.775249309 -0.9111861372 2.0844191373 0 0.2735619708 0.9707877051 3.5271737747 0 2.0901118907 -0.4693943708 1.9728662344 0 1.603257168 1.3871362259 3.4229921388 0 2.5113122668 0.6783816901 2.6495115548 0 2.6150923939 -2.0105372652 0.2464218577 0 2.825410173 -3.3737657381 0.4124784066 0 2.0305560601 -1.503543002 -0.9106309687 0 2.433545711 -4.2477769945 -0.6020280308 0 1.6364512159 -2.3838666268 -1.9138014358 0 1.8353374142 -3.7569651381 -1.7615997512 0 -1.9442347529 -0.2810053197 -2.4606941289 0 -2.9096375493 -2.0737464907 -1.1854519722 0 -5.0394622 0.6756012849 0.426894131 0 -4.3901169819 1.9691075008 -0.5892253091 0 -3.4260347698 1.303737946 0.7352222263 0 -5.5274169309 -0.6637654368 -1.7414705978 0 -4.2048136638 -0.9965338642 -2.8696166917 0 -4.831055618 0.6496179187 -2.7038738852 0 -1.2459816514 1.1589255316 0.1996792407 0 -1.584982986 -1.7598213964 3.0799436941 0 0.4567149326 -1.808677274 1.5696296242 0 -0.4294604728 1.5368855031 4.1257499601 0 1.9269281356 2.2812079501 3.9428853754 0 3.5417261972 0.9954460377 2.5478605229 0 3.2857737065 -3.7315288175 1.3252894276 0 1.8937918282 -0.4355239038 -1.0112744079 0 2.5921950995 -5.3131585988 -0.4808608217 0 1.1818888846 -1.9898034574 -2.8152622847 0 1.5285228386 -4.4405697957 -2.5445969248 Gaussian 16 8-Sep-2024 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 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:.3609,1.0697,-3.3016;1.1743,2.5136,-.5412;-2.1725,-.4527,1.5836;-2.0442,-2.6555,1.088;3.0421,-1.1385,1.2436;-3.0889,.5036,4.6483;-3.6042,.029,-1.0406;-2.1423,-.0025,-1.4328;-2.7619,-1.1669,-.6124;-4.1309,1.0528,-.051;-4.5956,-.2673,-2.1557;-1.1367,.8945,-.8434;-2.3043,-1.526,.7506;-.0737,1.402,-1.4673;-1.5637,-.6844,2.8849;-.132,-.1816,2.8598;-2.4194,-.0182,3.8699;.7752,-.9112,2.0844;.2736,.9708,3.5272;2.0901,-.4694,1.9729;1.6033,1.3871,3.423;2.5113,.6784,2.6495;2.6151,-2.0105,.2464;2.8254,-3.3738,.4125;2.0306,-1.5035,-.9106;2.4335,-4.2478,-.602;1.6365,-2.3839,-1.9138;1.8353,-3.757,-1.7616;-1.9442,-.281,-2.4607;-2.9096,-2.0737,-1.1855;-5.0395,.6756,.4269;-4.3901,1.9691,-.5892;-3.426,1.3037,.7352;-5.5274,-.6638,-1.7415;-4.2048,-.9965,-2.8696;-4.8311,.6496,-2.7039;-1.246,1.1589,.1997;-1.585,-1.7598,3.0799;.4567,-1.8087,1.5696;-.4295,1.5369,4.1258;1.9269,2.2812,3.9429;3.5417,.9954,2.5479;3.2858,-3.7315,1.3253;1.8938,-.4355,-1.0113;2.5922,-5.3132,-.4809;1.1819,-1.9898,-2.8153;1.5285,-4.4406,-2.5446; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Deltamethrin-cis CONF80 gas 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 3836.1485153222 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 -0.0648612540 0.000000 3.219665 0.000000 5.709724 4.951186 0.000000 6.239397 6.303359 2.261547 0.000000 5.720460 4.473464 5.270459 5.309991 0.000000 8.684589 7.010377 3.338638 4.873136 7.202676 0.000000 4.681593 5.408958 3.027966 3.764449 7.124202 5.731850 0.000000 3.302656 4.257348 3.050021 3.660952 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4.110110 3.526047 5.364237 4.469019 5.544075 4.381827 6.251092 6.158498 7.384570 7.321790 7.871101 8.114192 8.846118 7.518165 9.008007 7.707595 8.467586 4.339781 3.833370 0.000000 5.544156 5.591165 3.937560 5.450091 8.261611 5.592144 2.141364 3.106735 3.533513 1.093856 2.738133 3.435688 4.285046 4.441233 5.205666 5.886651 5.264690 6.490414 6.300102 7.382680 7.235822 7.732084 8.099928 9.034021 7.306685 9.231045 7.551318 8.539242 3.814150 4.346490 1.768419 0.000000 5.539968 4.925008 2.318676 4.208278 6.932514 4.008215 2.193241 2.838096 2.891509 1.085392 3.491877 2.810766 3.044014 4.012405 3.470141 4.191723 3.547823 4.937308 4.646812 5.924832 5.703055 6.269582 6.907862 7.814331 6.353270 8.181824 6.800332 7.715366 3.862774 3.919574 1.758627 1.768144 0.000000 6.333302 7.513237 4.728273 4.909748 9.086931 6.938144 2.160949 3.462922 3.029156 2.784633 1.094084 4.744815 4.164414 5.838329 6.092167 7.107358 6.447007 7.377144 8.005107 8.477076 9.040154 9.257605 8.489168 9.041754 7.649737 8.804567 7.369495 7.986141 3.674640 3.024892 2.594958 3.090815 3.797484 0.000000 5.030042 6.832053 4.925207 4.804482 8.334029 7.746897 2.181209 2.703072 2.684407 3.485605 1.092826 4.134629 4.122890 4.978538 6.339322 7.076589 7.040291 7.025011 8.052647 7.959498 8.888897 8.852823 7.566308 8.114643 6.555495 7.731776 6.079363 6.732838 2.406120 2.382075 3.789414 3.745604 4.346563 1.769951 0.000000 5.243065 6.649470 5.163904 5.750533 8.986999 7.557141 2.157952 3.044745 3.457625 2.773127 1.093924 4.143633 4.801168 4.972723 6.609780 7.329828 7.033952 7.536214 8.061403 8.427731 8.915313 9.086800 8.439537 9.193516 7.411716 9.009809 7.187133 8.046530 3.042849 3.662535 3.137804 2.531248 3.772180 1.770908 1.769029 0.000000 3.853417 2.870812 2.317547 3.997031 4.975494 4.859625 2.894215 2.194836 2.892545 2.897770 4.336093 1.081564 2.938101 2.052411 3.272449 3.180280 4.029013 3.452967 3.662872 4.114017 4.308130 4.511082 4.995555 6.096458 4.365458 6.588937 5.032554 6.124306 3.104601 3.890567 3.830891 3.341310 2.249535 5.041920 4.777161 4.641419 0.000000 7.246831 6.244034 2.071876 2.231830 5.016792 3.137649 4.925044 4.874812 3.920462 4.918892 6.221183 4.758044 2.449073 5.740996 1.093201 2.156471 2.086471 2.698508 3.333231 4.049339 4.492872 4.786412 5.072705 5.401088 5.390963 5.991278 5.975329 6.255215 5.745836 4.477372 4.990329 5.936033 4.274645 6.323777 6.545486 7.056552 4.114599 0.000000 5.658896 4.863361 2.958298 2.683981 2.690656 5.234178 5.165428 4.362527 3.941173 5.644544 6.463722 3.958403 2.893773 4.451173 2.660062 2.158389 4.094971 1.082572 3.404548 2.150410 3.868170 3.401908 2.539728 3.065814 2.953265 3.817481 3.722487 4.097989 4.933746 4.358103 6.138847 6.513378 5.045702 6.934266 6.488169 7.229562 3.685459 2.540072 0.000000 7.483871 5.030523 3.668626 5.423256 5.245623 2.900605 6.248534 6.016740 5.932997 5.601859 7.750351 5.060129 4.928291 5.606019 2.785730 2.155037 2.538431 3.407552 1.083052 3.874056 2.155976 3.400655 6.074759 6.963983 6.376599 8.000688 7.491093 8.234989 6.998608 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3.851408 6.002791 3.534188 5.782037 4.669118 2.139061 1.083122 3.396886 2.169645 3.876618 3.410762 7.320708 6.887321 9.462529 9.750996 8.411329 9.822857 9.010346 10.065362 6.761682 5.539920 3.429378 7.028637 6.697109 4.889221 0.000000 3.140249 3.071787 4.823729 4.984289 2.626225 7.598701 5.517703 4.081042 4.729681 6.279676 6.591682 3.313789 4.681593 2.730447 5.214979 4.376504 6.527118 3.325765 5.019997 2.990783 4.803043 3.876012 2.140734 3.395328 1.081433 3.871962 2.162595 3.405639 4.105501 5.078095 7.167492 6.741505 5.863091 7.460538 6.400090 7.018974 3.723823 5.531158 3.257577 5.973016 5.650259 4.175021 4.273265 0.000000 7.326414 7.954363 7.112551 5.569612 4.539121 9.613459 8.200462 7.178042 6.773182 9.268769 8.940381 7.250636 6.311466 7.292001 7.072843 6.701836 8.490060 5.409188 7.805663 5.452973 7.817418 6.760498 3.381830 2.147950 3.874702 1.083923 3.398164 2.152873 7.058435 6.423426 9.743278 10.089392 9.026698 9.441085 8.398734 9.777584 7.555303 6.538681 4.587611 8.790584 8.813995 7.062100 2.498956 4.955848 0.000000 3.204871 5.044986 5.741497 5.107469 4.545222 8.953309 5.489263 4.112229 4.591715 6.717453 6.064789 4.193296 5.008386 3.859745 6.460169 6.099391 7.845215 5.033453 7.058091 5.105163 7.106131 6.224976 3.380593 3.877476 2.141099 3.400514 1.083764 2.158717 3.580274 4.404988 7.504743 7.188565 6.684782 6.922874 5.477783 6.567683 4.989882 6.516282 4.448141 7.950574 8.029270 6.575989 4.960253 2.485350 4.299196 0.000000 5.683274 7.245637 6.829560 5.398748 5.248287 9.874396 6.970235 5.865753 5.732266 8.271875 7.421094 6.201701 5.834676 6.153301 7.290391 7.078425 8.734333 5.869562 8.229466 6.040951 8.341454 7.358553 3.856874 3.400630 3.398236 2.151699 2.153968 1.083760 5.419323 5.210220 8.839875 8.940791 8.264498 8.043354 6.696131 8.147369 6.825194 6.965328 5.000249 9.168271 9.350318 7.715982 4.308908 4.304055 2.480286 2.489914 0.000000 C22H19Br2NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 486.0482999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nBr0Br0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.0317,-1.6958,-.5577;1.1803,-.1119,-2.6624;-2.4684,-.7242,.6279;-2.0168,-.156,2.7698;.6424,3.4766,-.0461;-5.5234,-.2029,-.6138;-1.0379,-3.3591,1.0513;.0858,-2.3852,.7667;-.9576,-2.0801,1.8763;-2.1389,-3.6078,.036;-.6461,-4.6201,1.8065;.152,-1.577,-.4604;-1.8577,-.9037,1.8354;1.2615,-1.2147,-1.1043;-3.2326,.4995,.438;-2.4252,1.4622,-.4131;-4.5142,.1034,-.1509;-1.2925,2.027,.1823;-2.7468,1.7493,-1.7367;-.4769,2.8724,-.5637;-1.9298,2.6186,-2.4641;-.7978,3.1782,-1.8889;1.2334,2.9128,1.0809;1.1874,3.6097,2.2819;1.8941,1.6921,.9767;1.812,3.0657,3.4046;2.5078,1.1541,2.1039;2.4671,1.8381,3.3199;1.0516,-2.6609,1.1723;-.571,-2.194,2.8814;-3.0398,-3.9641,.5434;-1.8141,-4.3875,-.6591;-2.4113,-2.7277,-.5379;-1.5065,-5.0211,2.3504;.1542,-4.4352,2.5273;-.3001,-5.3862,1.1066;-.7785,-1.2184,-.8791;-3.4245,.933,1.4231;-1.0476,1.8038,1.213;-3.6226,1.3102,-2.1984;-2.1761,2.8496,-3.4938;-.1472,3.843,-2.4433;.6664,4.5583,2.3244;1.9206,1.1834,.0227;1.7802,3.6014,4.3464;3.023,.204,2.0233;2.9467,1.4176,4.1961; 0.1347792 0.1236016 0.1061258 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= 1.01D-06 NBF= 1315 NBsUse= 1309 1.00D-06 EigRej= 9.30D-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= 1437 1428 1432 1432 1437 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -6278.79248658996 -6278.87300743009 -0.080520840129 -6278.87275782632 0.000249603767 -6278.87340157571 -0.000643749385 -6278.87346518611 -0.000063610407 -6278.87347347985 -0.000008293740 -6278.87347526811 -0.000001788259 -6278.87347546628 -0.000000198172 -6278.87347548784 -0.000000021560 -6278.87347548909 -0.000000001244 -6278.87347548892 0.000000000166 -6278.87347548958 -0.000000000655 -6278.87347549 12 6.267571862940e+03 -2.260811221096e+04 6.225583218464e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11320173252 LenY= 11317960596 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. PT34234S Sun Sep 8 16:55:25 2024 -482.85315 -482.84820 -62.50601 -62.50102 -56.32629 -56.32244 -56.32229 -56.32139 -56.31741 -56.31727 -19.19786 -19.17464 -19.13512 -14.33243 -10.32868 -10.29631 -10.28526 -10.25449 -10.24353 -10.22745 -10.22610 -10.22082 -10.21772 -10.21335 -10.21202 -10.19420 -10.19160 -10.19010 -10.18913 -10.18817 -10.18715 -10.18585 -10.18439 -10.18431 -10.18377 -10.17767 -8.71701 -8.71201 -6.54762 -6.54288 -6.53588 -6.53552 -6.53073 -6.53038 -2.65871 -2.65535 -2.65508 -2.65391 -2.65044 -2.65018 -2.64567 -2.64566 -2.64044 -2.64044 -1.13423 -1.09244 -1.04868 -0.92972 -0.91397 -0.88524 -0.87289 -0.86735 -0.82080 -0.79497 -0.77756 -0.77596 -0.76352 -0.76233 -0.75008 -0.73664 -0.71358 -0.68117 -0.65292 -0.63262 -0.62664 -0.61494 -0.60698 -0.59530 -0.57063 -0.56636 -0.54164 -0.52889 -0.51555 -0.50671 -0.50211 -0.49922 -0.48943 -0.48619 -0.48348 -0.46856 -0.46618 -0.45760 -0.45381 -0.44683 -0.44109 -0.43653 -0.43093 -0.42411 -0.41364 -0.40993 -0.40674 -0.40252 -0.39410 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0.22919 0.23212 0.23381 0.23445 0.23669 0.23877 0.24132 0.24228 0.24515 0.24713 0.24961 0.25119 0.25389 0.25433 0.25738 0.25944 0.26029 0.26394 0.26672 0.27012 0.27238 0.27429 0.27664 0.27847 0.28043 0.28253 0.28508 0.28718 0.29113 0.29186 0.29557 0.29834 0.30070 0.30385 0.30469 0.30934 0.31182 0.31475 0.31855 0.32048 0.32240 0.32499 0.32876 0.33375 0.33705 0.34126 0.34345 0.34685 0.34817 0.35043 0.35146 0.35334 0.35537 0.35745 0.36055 0.36376 0.36669 0.36882 0.37003 0.37361 0.37673 0.37863 0.38375 0.38638 0.39328 0.39441 0.39693 0.40426 0.40754 0.41200 0.41441 0.41646 0.41943 0.42255 0.42310 0.42753 0.43135 0.43575 0.43999 0.44325 0.44505 0.44987 0.45129 0.45506 0.45697 0.46188 0.46352 0.46507 0.46766 0.47324 0.47427 0.47937 0.48646 0.48879 0.48978 0.49763 0.49812 0.50074 0.50699 0.50962 0.51507 0.51696 0.52088 0.52239 0.52417 0.52855 0.53151 0.53309 0.53575 0.53917 0.53979 0.54187 0.54420 0.54741 0.55165 0.55325 0.55471 0.55776 0.55985 0.56378 0.56876 0.57114 0.57306 0.57443 0.57712 0.57829 0.58091 0.58195 0.58918 0.59129 0.59467 0.59671 0.59840 0.60167 0.60260 0.60649 0.60896 0.61400 0.61556 0.61792 0.61969 0.62102 0.62719 0.63161 0.63591 0.63959 0.64231 0.64436 0.64793 0.65074 0.65250 0.65539 0.65702 0.66121 0.66196 0.66658 0.67078 0.67783 0.68285 0.68751 0.68986 0.69194 0.69877 0.70134 0.70293 0.70820 0.70930 0.71238 0.71338 0.72387 0.73001 0.73198 0.73559 0.73830 0.74032 0.74251 0.75182 0.75341 0.75476 0.75976 0.76401 0.76658 0.76866 0.77102 0.77391 0.77981 0.78103 0.78470 0.79173 0.79432 0.79655 0.80232 0.80587 0.80978 0.81312 0.81685 0.82040 0.82365 0.82457 0.82820 0.83022 0.83795 0.84365 0.84481 0.85483 0.85714 0.86030 0.86224 0.86841 0.87013 0.87315 0.88232 0.89091 0.89599 0.90722 0.90822 0.91369 0.91864 0.91942 0.92690 0.93630 0.93821 0.94116 0.94393 0.94575 0.95312 0.95683 0.95909 0.96399 0.96955 0.97286 0.97716 0.98128 0.98349 0.99094 0.99382 0.99995 1.00326 1.00920 1.01127 1.01762 1.01994 1.02751 1.03208 1.03681 1.04354 1.04566 1.05105 1.05369 1.05689 1.05846 1.06209 1.07082 1.07306 1.07403 1.07899 1.07980 1.08453 1.09004 1.09666 1.09753 1.10283 1.10538 1.10937 1.11179 1.11716 1.12473 1.12622 1.12876 1.13286 1.13877 1.14286 1.14852 1.15039 1.15671 1.16160 1.16501 1.16781 1.17340 1.17562 1.17759 1.18077 1.18469 1.18691 1.19047 1.19822 1.20319 1.20409 1.20922 1.21305 1.21777 1.22269 1.22657 1.22743 1.23057 1.23532 1.24169 1.24357 1.24564 1.24845 1.25437 1.25695 1.25891 1.26887 1.27479 1.27766 1.28342 1.28596 1.29584 1.29606 1.30096 1.30615 1.30921 1.31241 1.31478 1.31969 1.32155 1.32629 1.33008 1.33436 1.33999 1.34126 1.34190 1.34716 1.35082 1.35509 1.35672 1.36098 1.36404 1.36556 1.36765 1.37038 1.37649 1.37931 1.38145 1.38817 1.39295 1.39607 1.40354 1.40684 1.41175 1.41237 1.41642 1.42256 1.42557 1.42710 1.42890 1.43275 1.43484 1.44213 1.44416 1.45054 1.45316 1.46005 1.46493 1.46646 1.46861 1.47193 1.47596 1.48188 1.48774 1.49312 1.49533 1.50034 1.50321 1.50575 1.51221 1.51323 1.52366 1.52772 1.53069 1.53628 1.54103 1.54574 1.54980 1.55408 1.55713 1.56063 1.56785 1.57053 1.57465 1.58281 1.58739 1.59022 1.59142 1.59703 1.60002 1.61257 1.61445 1.61496 1.61820 1.62373 1.63216 1.63453 1.63502 1.64255 1.64789 1.65134 1.65310 1.65687 1.66291 1.66732 1.66824 1.67039 1.68153 1.69830 1.69917 1.70518 1.71701 1.72282 1.72744 1.73244 1.73546 1.73969 1.75023 1.75382 1.76546 1.76810 1.77389 1.77958 1.78534 1.78935 1.79264 1.79334 1.80505 1.81012 1.81716 1.82280 1.82946 1.83313 1.83450 1.84432 1.84847 1.86128 1.86284 1.86824 1.87538 1.88169 1.88770 1.89514 1.90064 1.90612 1.91752 1.93183 1.93639 1.94102 1.94816 1.95764 1.96302 1.97027 1.97868 1.99026 1.99295 1.99728 2.00246 2.01087 2.01946 2.02585 2.03131 2.03995 2.04360 2.05148 2.06136 2.07365 2.07996 2.08647 2.09167 2.09636 2.10445 2.11517 2.12107 2.12557 2.13529 2.14262 2.14700 2.15490 2.15791 2.16282 2.17127 2.18281 2.19015 2.19496 2.20800 2.21276 2.21783 2.22815 2.24062 2.24464 2.25407 2.26417 2.27138 2.27720 2.29297 2.30127 2.31446 2.32622 2.33159 2.33964 2.34567 2.36155 2.37824 2.37992 2.38979 2.39112 2.40182 2.40632 2.40837 2.41757 2.42148 2.42484 2.43842 2.44519 2.44843 2.45613 2.46123 2.46853 2.48586 2.49190 2.49295 2.50994 2.51530 2.51875 2.53300 2.54447 2.55684 2.56487 2.59787 2.61340 2.63507 2.64220 2.66054 2.66958 2.68305 2.69770 2.70177 2.70799 2.71882 2.74396 2.74563 2.76913 2.77856 2.78400 2.78830 2.79085 2.79676 2.80001 2.80936 2.81070 2.81498 2.82925 2.83142 2.83280 2.84137 2.84860 2.85382 2.85789 2.85942 2.86727 2.87404 2.88325 2.88657 2.89422 2.89865 2.90056 2.90381 2.90838 2.91204 2.92128 2.92525 2.92900 2.93660 2.94014 2.94801 2.95379 2.95830 2.96353 2.97407 2.98001 2.98755 2.99238 2.99579 3.00413 3.01380 3.01509 3.02237 3.02761 3.03085 3.04135 3.05262 3.05719 3.05916 3.07205 3.07679 3.07912 3.08214 3.08945 3.09478 3.09698 3.09981 3.11094 3.11520 3.12408 3.12769 3.13610 3.14677 3.15573 3.16372 3.16655 3.17398 3.18344 3.18630 3.19442 3.20751 3.21293 3.22479 3.22829 3.23236 3.23622 3.23973 3.24513 3.24951 3.25252 3.25730 3.26366 3.27027 3.27265 3.27706 3.28127 3.28731 3.29857 3.30117 3.30383 3.31789 3.32190 3.32546 3.33108 3.33510 3.33844 3.35049 3.35452 3.35649 3.36632 3.36690 3.37318 3.38349 3.38599 3.39207 3.40142 3.41136 3.41811 3.42076 3.42742 3.43592 3.44121 3.44437 3.44964 3.45437 3.46176 3.46837 3.48284 3.48663 3.49219 3.49666 3.50039 3.50526 3.51523 3.52177 3.52928 3.53542 3.54709 3.55147 3.55520 3.55664 3.56777 3.57132 3.57375 3.58050 3.59005 3.59417 3.60083 3.60524 3.61196 3.62049 3.62561 3.63403 3.64099 3.64993 3.65438 3.66312 3.66425 3.66981 3.67436 3.67932 3.68022 3.68836 3.69294 3.69798 3.70139 3.71174 3.71719 3.72820 3.74298 3.74641 3.75589 3.76801 3.77158 3.77878 3.78486 3.79037 3.79352 3.79677 3.80918 3.81274 3.82085 3.83064 3.84377 3.85255 3.85436 3.87479 3.87953 3.89203 3.90169 3.91170 3.92880 3.93338 3.95190 3.95961 3.97608 3.97917 3.99511 3.99875 4.01306 4.01761 4.04685 4.07002 4.08393 4.09061 4.12225 4.14206 4.14795 4.15737 4.16692 4.17060 4.18113 4.18823 4.19928 4.20602 4.21190 4.21715 4.22173 4.24100 4.24292 4.25183 4.25737 4.26993 4.27498 4.27803 4.29914 4.30326 4.30945 4.32160 4.32272 4.33266 4.33736 4.34288 4.34568 4.35450 4.35982 4.36412 4.36544 4.37182 4.37806 4.38159 4.38544 4.39655 4.39723 4.40501 4.40795 4.42373 4.42896 4.44011 4.45112 4.45409 4.46109 4.47053 4.47983 4.48116 4.48858 4.49175 4.49445 4.50781 4.51520 4.52594 4.53087 4.53854 4.54763 4.55190 4.55814 4.56356 4.56794 4.57873 4.58753 4.59173 4.60576 4.60869 4.61943 4.62453 4.64010 4.64777 4.66183 4.66884 4.69914 4.70548 4.72902 4.73288 4.74627 4.75612 4.76142 4.76424 4.76902 4.80273 4.81713 4.82901 4.83920 4.85084 4.87230 4.88879 4.90862 4.91660 4.94280 4.97865 4.98897 4.98931 5.02389 5.04912 5.08396 5.13290 5.16956 5.17649 5.19780 5.21008 5.23027 5.24948 5.32954 5.33878 5.35091 5.36605 5.37945 5.42087 5.44297 5.49278 5.50017 5.51105 5.53014 5.54432 5.57176 5.58548 5.59029 5.60147 5.63227 5.65188 5.67477 5.69083 5.70143 5.72670 5.73048 5.75305 5.77131 5.77601 5.78277 5.81181 5.82085 5.83627 5.86273 5.87063 5.88992 5.90222 5.91392 5.92771 5.94661 5.95421 5.97901 5.98754 5.99392 6.00341 6.01653 6.12017 6.15478 6.20390 6.26541 6.28423 6.35386 6.45477 6.51077 6.62218 6.65752 6.68998 6.77082 6.83232 6.91593 6.96248 6.97098 7.04728 7.05373 7.07413 7.08963 7.09358 7.10398 7.11720 7.14220 7.14372 7.16483 7.17521 7.18808 7.19778 7.19836 7.21215 7.21368 7.23106 7.24775 7.26020 7.27159 7.27711 7.29423 7.30290 7.30931 7.31188 7.32508 7.32692 7.33154 7.35116 7.35524 7.36433 7.37159 7.39239 7.40021 7.41937 7.42581 7.44294 7.44367 7.45681 7.46336 7.46557 7.47161 7.48248 7.49052 7.50731 7.52953 7.53520 7.55534 7.57636 7.59559 7.60125 7.62678 7.63531 7.63741 7.64342 7.66502 7.67087 7.68117 7.68897 7.69798 7.70584 7.71890 7.73083 7.74653 7.75483 7.79140 7.79910 7.81906 7.85887 7.86319 7.88718 7.89566 7.90852 7.92225 7.93471 7.93881 7.94472 7.95126 7.96624 7.96893 7.98337 7.98935 8.00857 8.02019 8.02334 8.05107 8.08430 8.10074 8.11119 8.12028 8.13199 8.17576 8.18704 8.20036 8.22788 8.25446 8.27597 8.29339 8.29592 8.30478 8.33834 8.36976 8.39941 8.45726 8.46027 8.48056 8.52787 8.58682 8.59867 8.61072 8.66307 8.71291 8.72531 8.74625 8.78062 8.78493 8.78694 8.82789 8.84100 8.87841 8.88360 8.91132 8.98111 8.99639 9.11078 9.37971 9.38820 10.20391 10.21562 10.89286 10.91375 11.17649 14.41949 14.45087 14.46958 14.48063 14.51381 14.51863 14.60656 14.64675 14.69477 14.79756 14.94856 15.05203 15.10229 15.13126 15.21116 23.96177 24.09575 24.12381 24.30885 24.42662 24.54162 24.61790 24.63217 24.72389 24.96597 24.96946 24.97484 24.98518 25.13896 25.25628 25.38011 25.39391 25.40303 25.40648 25.70342 25.79360 25.81192 37.02692 48.23195 48.24413 50.24142 50.31175 50.51030 289.89546 289.92321 289.95720 290.00211 290.26476 290.444621021 .099951021 .11414 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 -0.043566 -0.017494 -0.229387 -0.682111 -0.819806 -1.053028 0.037515 -0.136521 -0.133893 -0.451553 -0.286616 0.181489 0.352797 -0.331280 0.418060 0.640016 0.536860 -0.467137 -0.428890 0.304659 -0.155530 -0.040130 0.117056 -0.252974 0.342594 -0.015351 0.055424 -0.532617 0.149838 0.157222 0.148586 0.142182 0.207120 0.150729 0.147635 0.150851 0.205673 0.222401 0.224981 0.157263 0.139073 0.145009 0.146231 0.182279 0.133748 0.148594 0.132001 -0.00000 2.5738 -1.6087 1.1320 3.2394 -215.5961 -177.0612 -184.4456 -3.3728 4.2223 -6.1506 -23.2285 15.3064 7.9221 -3.3728 4.2223 -6.1506 303.8057 -98.7014 -107.8180 23.4509 -19.2818 1.2496 62.7779 10.0659 -5.9135 6.5518 -6988.5707 -5832.5459 -3512.4598 -311.2421 -360.6206 -114.8550 27.5916 -19.5890 4.9126 -2001.4249 -1568.4210 -1440.2171 -36.0944 -68.6778 -38.9607 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA ALCAMI 2024-09-08T00:00:00.000 0 Single Point Deltamethrin-cis CONF80 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-6278.8734755 RMSD=6.135e-09 Dipole=-0.0714242,-0.1987903,-1.2568385 Quadrupole=1.3735485,3.5820802,-4.9556287,0.210711,15.4628434,3.0807788 PG=C01 [X(C22H19Br2N1O3)] 0 0.3608600916 1.069704213 -3.3015952723 0 1.1742670288 2.5135737578 -0.541187305 0 -2.1724714617 -0.4526873674 1.5836382498 0 -2.0442109728 -2.6555201728 1.0879848241 0 3.04209603 -1.1385208138 1.2435540214 0 -3.0889488358 0.5036398269 4.6482774613 0 -3.6042464448 0.0289751665 -1.0405945959 0 -2.1422572094 -0.0025074845 -1.4328250307 0 -2.761948194 -1.1668526542 -0.612367564 0 -4.130932202 1.0527573699 -0.0510378893 0 -4.5956103797 -0.2672780319 -2.1556614355 0 -1.1367062798 0.8945462757 -0.8433660154 0 -2.3042994079 -1.5260134993 0.7505931657 0 -0.0736536916 1.4020029192 -1.4673399127 0 -1.5636920195 -0.6843779659 2.884863106 0 -0.1320301499 -0.1815821306 2.8598165073 0 -2.4193794445 -0.0182298545 3.8698824847 0 0.775249309 -0.9111861372 2.0844191373 0 0.2735619708 0.9707877051 3.5271737747 0 2.0901118907 -0.4693943708 1.9728662344 0 1.603257168 1.3871362259 3.4229921388 0 2.5113122668 0.6783816901 2.6495115548 0 2.6150923939 -2.0105372652 0.2464218577 0 2.825410173 -3.3737657381 0.4124784066 0 2.0305560601 -1.503543002 -0.9106309687 0 2.433545711 -4.2477769945 -0.6020280308 0 1.6364512159 -2.3838666268 -1.9138014358 0 1.8353374142 -3.7569651381 -1.7615997512 0 -1.9442347529 -0.2810053197 -2.4606941289 0 -2.9096375493 -2.0737464907 -1.1854519722 0 -5.0394622 0.6756012849 0.426894131 0 -4.3901169819 1.9691075008 -0.5892253091 0 -3.4260347698 1.303737946 0.7352222263 0 -5.5274169309 -0.6637654368 -1.7414705978 0 -4.2048136638 -0.9965338642 -2.8696166917 0 -4.831055618 0.6496179187 -2.7038738852 0 -1.2459816514 1.1589255316 0.1996792407 0 -1.584982986 -1.7598213964 3.0799436941 0 0.4567149326 -1.808677274 1.5696296242 0 -0.4294604728 1.5368855031 4.1257499601 0 1.9269281356 2.2812079501 3.9428853754 0 3.5417261972 0.9954460377 2.5478605229 0 3.2857737065 -3.7315288175 1.3252894276 0 1.8937918282 -0.4355239038 -1.0112744079 0 2.5921950995 -5.3131585988 -0.4808608217 0 1.1818888846 -1.9898034574 -2.8152622847 0 1.5285228386 -4.4405697957 -2.5445969248