Gaussian 16 GINC-DEPAZ01 VALENTIN Optimization Deltamethrin-trans/ CONF11 gas EM64L-G16RevC.01 10-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 47 47 126 126 782 (5D, 7F) 6-311+G(d,p) 135 135 C1[X(C22H19Br2NO3)] C1[X(C22H19Br2NO3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 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:-2.9665,1.6112,-1.1631;-4.2069,.4413,1.4945;2.5003,1.3769,-.1294;3.1143,1.8208,1.9739;1.9208,-3.6641,.1146;4.1537,1.0911,-2.9735;.0669,3.1479,.4561;-.2881,1.6933,.5268;.8642,2.2134,1.351;.6364,3.7016,-.8266;-.8072,4.1393,1.1866;-1.5088,1.2153,1.2128;2.2658,1.7982,1.1291;-2.6924,1.1168,.6208;3.7905,.8545,-.3962;3.9144,-.5939,.0186;3.9785,.989,-1.8431;2.8196,-1.4364,-.1252;5.1213,-1.0737,.4961;2.9405,-2.7745,.2207;5.2339,-2.4188,.8219;4.1535,-3.2703,.69;.6523,-3.1794,-.0875;.1474,-3.095,-1.3746;-.1114,-2.7956,1.0047;-1.1412,-2.6159,-1.567;-1.3986,-2.3231,.8008;-1.9148,-2.2267,-.4838;-.0149,1.111,-.3485;.6732,2.3472,2.4105;1.3204,4.5271,-.6222;-.1766,4.0929,-1.4398;1.1656,2.9639,-1.4231;-1.6678,4.4116,.5736;-.2483,5.0508,1.4028;-1.1884,3.7521,2.1312;-1.432,.9097,2.2505;4.5622,1.4483,.1046;1.8832,-1.0513,-.5064;5.967,-.4095,.6187;6.1722,-2.8047,1.1968;4.2348,-4.3166,.953;.7584,-3.4007,-2.2141;.2997,-2.8753,2.0029;-1.5397,-2.5453,-2.5702;-2.0034,-2.0293,1.6487;-2.9187,-1.8545,-.6377; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/valentin/opt-b3lyp-pople.com-5086251/Gau-24764.inp" -scrdir="/temporal/valentin/opt-b3lyp-pople.com-5086251/" chk=/home/valentin/Almacen/Insecticides/G3/Deltamethrin-trans/gaussian/gas/CONF #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-trans/ CONF11 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 1.8713 1.8743 1.3477 1.4173 1.1976 1.3573 1.3729 1.1485 1.4989 1.5198 1.5088 1.5101 1.5092 1.4796 1.0862 1.4785 1.0848 1.0914 1.0909 1.0863 1.0911 1.0909 1.0897 1.3271 1.0845 1.5118 1.4652 1.095 1.3889 1.3838 1.3874 1.0818 1.3885 1.0823 1.3919 1.3819 1.0816 1.0819 1.3852 1.3869 1.3882 1.0823 1.3863 1.0825 1.3867 1.0818 1.3878 1.0821 1.0817 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 13 20 8 8 9 9 10 7 7 9 9 12 7 7 8 8 13 7 7 7 31 31 32 7 7 7 34 34 35 8 8 14 3 3 4 1 1 2 3 3 3 16 16 17 15 15 18 16 16 20 16 16 21 5 5 18 19 19 22 20 20 21 5 5 24 23 23 26 23 23 27 24 24 28 25 25 28 26 26 27 3 5 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 15 23 10 11 10 11 11 12 29 12 29 29 13 30 13 30 30 31 32 33 32 33 33 34 35 36 35 36 36 14 37 37 4 9 9 2 12 12 16 17 38 17 38 38 18 19 19 20 39 39 21 40 40 18 22 22 22 41 41 21 42 42 24 25 25 26 43 43 27 44 44 28 45 45 28 46 46 27 47 47 116.7059 118.3128 119.0527 118.5014 121.8892 114.9902 112.8806 122.0533 115.0068 119.2105 115.6498 114.0729 125.5614 114.0066 123.0252 116.1965 110.3746 110.7892 109.1614 113.6672 107.5247 108.1311 107.3365 110.4011 110.3562 112.8638 107.8716 107.4461 107.717 123.5728 118.4408 117.9752 122.7731 113.1363 124.0891 114.91 122.432 122.6473 112.0934 105.5926 110.831 110.3894 109.6548 108.1459 119.2198 119.8909 120.8595 119.3727 120.1854 120.4416 119.1786 120.5184 120.3025 123.17 116.5901 120.2365 120.7382 119.8219 119.4341 119.6059 119.468 120.9247 119.6773 119.3769 120.9416 119.2177 119.8485 120.9338 119.3313 119.7779 120.889 120.4292 119.5358 120.0349 120.3398 119.7511 119.909 119.7385 120.2105 120.0501 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 -1 -2 181.4166 estimate D2E/DX2|estimate D2E/DX2 179.9883 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 15 15 13 13 13 23 23 20 20 10 10 11 11 10 10 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 12 12 29 29 7 7 9 9 29 29 7 7 8 8 30 30 8 8 37 37 3 3 17 17 38 38 15 15 19 19 15 15 18 18 16 16 39 39 16 16 40 40 5 5 18 18 19 19 41 41 5 5 25 25 5 5 24 24 23 23 43 43 23 23 44 44 24 24 45 45 25 25 46 46 3 3 3 3 3 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 13 13 15 15 15 20 20 23 23 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 4 9 16 17 38 18 22 24 25 12 29 12 29 13 30 13 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 13 30 13 30 14 37 14 37 14 37 3 4 3 4 3 4 1 2 1 2 18 19 18 19 18 19 20 39 20 39 21 40 21 40 5 22 5 22 22 41 22 41 21 42 21 42 20 42 20 42 26 43 26 43 27 44 27 44 28 45 28 45 28 46 28 46 27 47 27 47 26 47 26 47 4.7427 -174.8259 82.2599 -157.498 -40.6175 -13.2741 167.3972 95.3736 -85.3741 -139.864 5.5347 4.0127 149.4113 3.2618 145.1587 -139.4146 2.4823 -149.0944 92.683 -27.1007 -78.2591 163.5183 43.7346 65.1222 -53.1004 -172.884 -84.1165 156.7252 36.1469 -152.0989 88.7428 -31.8355 61.872 -57.2863 -177.8647 132.5637 -8.9344 -9.3328 -150.831 87.4663 -93.7776 159.3114 -21.9325 -58.2249 120.5312 -48.5837 131.8543 24.9559 -154.606 168.3808 -11.1812 -1.3361 177.4126 179.9025 -1.3488 35.5298 -146.4387 -81.8807 96.1507 159.0699 -22.8986 178.2754 -1.5405 0.2636 -179.5523 -177.4181 2.8361 0.5805 -179.1653 179.8231 -0.8717 -0.3615 178.9437 -0.8292 -179.9474 178.9172 -0.201 179.9788 -0.4504 0.6291 -179.8 0.2297 -179.3348 179.3513 -0.2132 179.368 -0.6755 0.1276 -179.9159 -179.1473 0.3737 0.0953 179.6162 -0.0231 179.8358 -179.9791 -0.1202 -0.4251 179.5039 -179.9405 -0.0115 -0.3031 -179.9611 179.8387 0.1806 0.5294 -179.8121 -179.3996 0.259 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3714.6842498073 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= 1.27D-06 NBF= 782 NBsUse= 779 1.00D-06 EigRej= 9.01D-07 NBFU= 779 Berny optimization. local minimum Step number 79 out of a maximum of 250 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00010 0.00122 0.00225 0.00234 0.00287 0.00434 0.01382 0.01688 0.01844 0.01960 0.02107 0.02128 0.02197 0.02228 0.02235 0.02252 0.02255 0.02266 0.02271 0.02275 0.02280 0.02287 0.02295 0.02316 0.02320 0.02375 0.02443 0.02546 0.02837 0.03015 0.03160 0.03568 0.04301 0.04780 0.05165 0.05531 0.05601 0.05848 0.05921 0.06659 0.07047 0.07522 0.07728 0.09196 0.09480 0.10466 0.11120 0.12712 0.13630 0.13802 0.15548 0.15700 0.15897 0.15931 0.15971 0.15989 0.15998 0.16006 0.16007 0.16016 0.16029 0.16069 0.16107 0.16117 0.16169 0.16418 0.17734 0.19024 0.19650 0.20138 0.20567 0.21799 0.22040 0.22156 0.22191 0.22664 0.22875 0.23630 0.24041 0.24332 0.24861 0.24960 0.25767 0.26468 0.26694 0.28167 0.30064 0.30726 0.31264 0.31472 0.31859 0.33326 0.34289 0.34646 0.34664 0.34705 0.34706 0.34847 0.34888 0.35243 0.35413 0.35437 0.35542 0.35705 0.35722 0.35739 0.35767 0.35781 0.35800 0.35841 0.35907 0.36105 0.36967 0.37264 0.38693 0.41971 0.42957 0.43337 0.43728 0.45322 0.47347 0.47631 0.47826 0.48039 0.48260 0.48369 0.48582 0.51031 0.51771 0.54277 0.57524 0.66327 1.05915 1.36440 2.25631 -7.95112953e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 3.60022 3.61734 2.58184 2.72826 2.27863 2.59790 2.61879 2.17717 2.86456 2.89318 2.86793 2.86954 2.89076 2.78316 2.04476 2.79913 2.04750 2.06862 2.06698 2.05716 2.06748 2.06665 2.06187 2.51999 2.04982 2.87204 2.77584 2.06569 2.63426 2.63282 2.63286 2.04533 2.63408 2.04814 2.63627 2.62777 2.04774 2.04628 2.63097 2.63596 2.63149 2.04667 2.63316 2.04653 2.63363 2.04843 2.63358 2.04782 2.04552 2.02363 2.11015 2.05292 2.09101 2.10417 2.02278 1.97436 2.14208 1.99019 2.08411 1.99084 2.00981 2.16507 2.00372 2.13658 2.04600 1.92984 1.92677 1.90948 1.96496 1.88178 1.89161 1.88700 1.92132 1.91923 1.97176 1.88534 1.88367 1.87998 2.19650 2.05488 2.03180 2.14344 1.96588 2.17387 2.00769 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0.00002 0.00002 -0.00002 0.00000 -0.00003 0.00000 -0.00003 -0.00003 -0.00002 0.00000 0.00002 0.00003 0.00002 -0.00001 -0.00002 0.00006 0.00001 0.00005 -0.00001 0.00001 0.00000 0.00002 0.00001 -0.00006 -0.00005 -0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00003 -0.00002 0.00001 0.00002 0.00003 0.00000 -0.00001 -0.00004 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00003 0.00004 -0.00002 0.00000 -0.00001 0.00001 0.00002 -0.00000 0.00001 -0.00001 3.60023 3.61733 2.58185 2.72827 2.27863 2.59791 2.61877 2.17717 2.86455 2.89315 2.86794 2.86953 2.89077 2.78317 2.04476 2.79913 2.04751 2.06863 2.06698 2.05716 2.06748 2.06665 2.06188 2.51999 2.04982 2.87203 2.77584 2.06569 2.63424 2.63284 2.63288 2.04533 2.63407 2.04814 2.63626 2.62779 2.04774 2.04628 2.63099 2.63596 2.63148 2.04667 2.63317 2.04653 2.63365 2.04843 2.63357 2.04782 2.04552 2.02363 2.11022 2.05288 2.09107 2.10414 2.02280 1.97436 2.14209 1.99021 2.08408 1.99087 2.00980 2.16513 2.00368 2.13661 2.04594 1.92984 1.92678 1.90949 1.96497 1.88178 1.89161 1.88698 1.92133 1.91924 1.97177 1.88534 1.88366 1.87997 2.19651 2.05487 2.03180 2.14344 1.96587 2.17388 2.00771 2.16421 2.11127 1.95174 1.84278 1.90554 1.95504 1.91011 1.89667 2.08585 2.08974 2.10752 2.07963 2.10490 2.09853 2.08436 2.09889 2.09986 2.13990 2.03623 2.10550 2.10248 2.09240 2.08812 2.08650 2.07332 2.12334 2.03336 2.13714 2.11029 2.08347 2.07531 2.12438 2.07811 2.09577 2.10929 2.10171 2.08550 2.09595 2.10529 2.08599 2.09191 2.08745 2.10102 2.09461 3.16370 3.12996 0.03122 -3.11033 1.43590 -2.71681 -0.68049 -0.66303 2.53811 2.51470 -0.70061 -2.46041 0.10733 0.05554 2.62329 0.07276 2.53747 -2.41475 0.04996 -2.64749 1.56754 -0.53098 -1.42467 2.79036 0.69183 1.07948 -0.98867 -3.08720 -1.44487 2.76310 0.66221 -2.65047 1.55751 -0.54339 1.09726 -0.97795 -3.07885 2.33133 -0.15817 -0.14400 -2.63351 2.33551 -0.80232 -2.69488 0.45048 -0.22641 2.91895 -0.97778 2.16385 0.28919 -2.85236 2.81649 -0.32506 -0.00301 3.14049 3.13486 -0.00482 0.66890 -2.48506 -1.39582 1.73340 2.78264 -0.37132 -3.13783 -0.01280 0.01627 3.14129 -3.12212 0.03196 0.00695 -3.12216 -3.10684 -0.02710 0.05126 3.13099 -0.01974 -3.14016 3.10936 -0.01106 3.09788 -0.05051 0.01459 -3.13380 0.00909 -3.12550 3.12956 -0.00503 3.06360 -0.06999 -0.00548 -3.13907 -3.06718 0.06911 -0.00249 3.13379 0.00744 3.14034 3.14079 -0.00949 0.00863 -3.13450 -3.12761 0.01244 -0.00142 3.12488 -3.13426 -0.00797 -0.00672 -3.13307 3.13641 0.01006 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000005 0.001049 0.000192 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.162348e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 3 3 4 5 5 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 15 15 15 16 16 18 18 19 19 20 21 21 22 23 23 24 24 25 25 26 26 27 27 28 14 14 13 15 13 20 23 17 8 9 10 11 9 12 29 13 30 31 32 33 34 35 36 14 37 16 17 38 18 19 20 39 21 40 22 22 41 42 24 25 26 43 27 44 28 45 28 46 47 1.9052 1.9142 1.3663 1.4437 1.2058 1.3748 1.3858 1.1521 1.5159 1.531 1.5176 1.5185 1.5297 1.4728 1.082 1.4812 1.0835 1.0947 1.0938 1.0886 1.0941 1.0936 1.0911 1.3335 1.0847 1.5198 1.4689 1.0931 1.394 1.3932 1.3933 1.0823 1.3939 1.0838 1.3951 1.3906 1.0836 1.0828 1.3923 1.3949 1.3925 1.0831 1.3934 1.083 1.3937 1.084 1.3936 1.0837 1.0824 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 13 20 8 8 9 9 10 7 7 9 9 12 7 7 8 8 13 7 7 7 31 31 32 7 7 7 34 34 35 8 8 14 3 3 4 1 1 2 3 3 3 16 16 17 15 15 18 16 16 20 16 16 21 5 5 18 19 19 22 20 20 21 5 5 24 23 23 26 23 23 27 24 24 28 25 25 28 26 26 27 3 5 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 15 23 10 11 10 11 11 12 29 12 29 29 13 30 13 30 30 31 32 33 32 33 33 34 35 36 35 36 36 14 37 37 4 9 9 2 12 12 16 17 38 17 38 38 18 19 19 20 39 39 21 40 40 18 22 22 22 41 41 21 42 42 24 25 25 26 43 43 27 44 44 28 45 45 28 46 46 27 47 47 115.9455 120.9029 117.6239 119.8062 120.56 115.8968 113.1226 122.732 114.0298 119.4106 114.0668 115.1535 124.0495 114.8049 122.4168 117.2271 110.5715 110.396 109.4049 112.5841 107.818 108.3813 108.1169 110.0833 109.9639 112.9736 108.0223 107.9261 107.7149 125.8503 117.736 116.4134 122.8098 112.6367 124.5535 115.0323 124.0008 120.9668 111.8273 105.5828 109.1797 112.0149 109.4411 108.6715 119.5097 119.7341 120.7524 119.1539 120.6026 120.2366 119.425 120.2581 120.313 122.6073 116.6672 120.6367 120.4632 119.8851 119.6407 119.5476 118.792 121.6592 116.5039 122.4475 120.9116 119.3736 118.9065 121.7182 119.0665 120.0785 120.8543 120.4186 119.4899 120.0896 120.6243 119.5186 119.8571 119.6026 120.3799 120.0116 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 -1 181.2644 -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 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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 -0.0619405511 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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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6.705330 7.683754 8.875828 9.130517 6.142757 7.921915 5.177511 7.991248 7.325799 8.244343 5.952862 8.282337 5.670968 8.070063 6.854765 3.385101 2.144827 3.875895 1.083984 3.393278 2.152231 6.214030 8.017918 9.876521 9.083370 8.417186 9.257888 10.133394 8.936796 6.790063 9.004626 5.299591 9.324527 8.990422 6.941601 2.495658 4.958803 0.000000 4.139171 3.367181 5.504739 5.758013 4.575560 8.159891 5.576111 4.213787 4.671945 6.781112 6.173842 3.389659 5.210226 3.198979 6.400232 5.931600 7.314857 4.943954 6.836679 5.014169 6.892628 6.061695 3.385432 3.870814 2.145662 3.391432 1.083661 2.149468 4.410486 4.507904 7.573864 7.268525 6.693889 6.627951 7.065019 5.632654 3.471319 7.094949 4.438119 7.690428 7.785867 6.421326 4.953564 2.482809 4.289475 0.000000 3.682188 3.133198 6.992345 7.821675 5.245862 9.029332 6.974573 5.500200 6.456121 7.976983 7.580449 4.517012 7.059595 3.557934 7.866984 7.397662 8.428487 6.168820 8.420763 6.126307 8.385916 7.327944 3.863485 3.399780 3.399892 2.154024 2.150102 1.082443 5.401812 6.531419 8.943645 8.193717 7.804143 7.721806 8.608134 7.162574 4.879395 8.751460 5.451851 9.378069 9.327964 7.554580 4.308913 4.298748 2.484559 2.474547 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:2.3372,-.1952,1.747;4.3167,-.3685,-.7891;-2.0185,1.8291,.2123;-2.4922,2.3582,-1.9328;-2.3541,-3.2838,-.0341;-3.8459,1.8479,2.9917;.5663,3.4552,-.3264;.8005,1.9634,-.1932;-.2292,2.4809,-1.1992;-.0987,4.1696,.8357;1.5839,4.317,-1.0527;2.0216,1.3021,-.6836;-1.6813,2.2294,-1.0498;2.7481,.4072,-.0131;-3.4134,1.5252,.427;-3.762,.1181,-.0296;-3.6402,1.709,1.8666;-2.8535,-.9176,.183;-4.9897,-.1255,-.6415;-3.1787,-2.2037,-.2427;-5.3125,-1.4227,-1.0366;-4.4101,-2.4632,-.8449;-.9778,-3.1585,-.1356;-.2178,-3.9148,.7525;-.3673,-2.3905,-1.1272;1.1703,-3.9071,.6422;1.0231,-2.3851,-1.2193;1.7957,-3.1432,-.3415;.367,1.5271,.697;.0527,2.4735,-2.2454;-.6528,5.0438,.4794;.6675,4.5204,1.533;-.7861,3.5272,1.3833;2.4026,4.5817,-.377;1.1133,5.2436,-1.3932;2.0148,3.8234,-1.9252;2.3722,1.5615,-1.6768;-4.0264,2.2471,-.1188;-1.9003,-.7255,.6583;-5.6826,.6888,-.819;-6.2648,-1.6204,-1.5144;-4.6347,-3.4752,-1.1578;-.7257,-4.5011,1.5084;-.9718,-1.8129,-1.8155;1.7638,-4.4943,1.3334;1.5052,-1.7858,-1.9827;2.8753,-3.1255,-.417; 0.1671884 0.1001919 0.0755276 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= 798 798 798 798 798 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= 1.14D-06 NBF= 782 NBsUse= 781 1.00D-06 EigRej= 6.11D-07 NBFU= 781 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= 791 791 791 791 791 MxSgAt= 47 MxSgA2= 47. 1 7.44758370e-01 -1.01168170e-01 -8.35122318e-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 -0.000993617 0.004019087 -0.015008829 -0.010710778 -0.005960538 0.008290699 -0.010684439 0.001611507 -0.009313084 0.011850969 0.000535823 0.011667651 0.001765094 -0.012266191 0.000955748 0.001183034 0.000350965 -0.008759470 -0.001389089 0.006184133 -0.003394226 -0.003556887 -0.006986974 -0.002991156 0.004955594 -0.001837742 0.006924785 0.001520815 0.000867620 -0.004073002 -0.002670507 0.002995533 0.002595041 0.003090225 -0.001550691 0.003482289 -0.010678800 0.003760112 0.002236511 0.005938116 0.000522136 0.003653757 0.010852027 -0.001899706 -0.004137790 0.000325998 0.000683184 0.000889625 0.000251131 0.001584912 0.003898670 -0.004831643 0.002360195 -0.002405268 0.004708805 0.002890340 0.000657836 0.005690216 0.003424682 0.001460410 0.004472894 -0.001885919 0.001787822 0.001591968 -0.005140496 0.001177222 -0.006671516 0.003022431 -0.001532935 0.001822352 -0.002059013 -0.004474906 0.000885017 -0.000691746 0.005202007 -0.002046870 0.000470273 -0.004989514 -0.003245047 0.001655875 0.004074391 -0.005125207 0.001733631 -0.000466707 0.000865591 0.000879825 0.000099332 0.001212019 -0.000621401 -0.000328957 0.001385505 0.001551617 0.000710281 -0.001830073 0.000798195 -0.000756918 0.001445461 -0.002288296 0.000772857 -0.001400512 0.000105039 -0.001471148 0.001324975 0.001612391 0.000040352 -0.000430204 -0.001091090 0.001010127 -0.000615448 -0.000179711 0.000522260 -0.001906257 0.000299708 0.001000406 0.000393120 0.000083770 0.000635221 0.000736151 0.000853382 0.000178872 0.001388572 -0.000516266 0.000580676 -0.001282731 -0.000932677 -0.000096584 0.001455252 -0.000312893 0.000126273 0.001517762 -0.000203663 0.000229462 -0.000596151 0.000054799 -0.001498554 -0.000883151 0.000641324 0.000887608 -0.001079733 0.000872519 -0.000049142 0.015008829 0.003953187 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -6278.78663374078 -6278.78664499605 -0.000011255268 -6278.78664494041 0.000000055639 -6278.78664512915 -0.000000188737 -6278.78664514344 -0.000000014297 -6278.78664514599 -0.000000002543 -6278.78664514621 -0.000000000224 -6278.78664514668 -0.000000000471 -6278.78664514656 0.000000000124 -6278.78664514657 -0.000000000007 -6278.78664514683 -0.000000000266 -6278.78664515 11 6.267871091413e+03 -2.236166861957e+04 6.102065300699e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245379432 LenY= 4244716022 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1342109.500S 2023-05-11T13:34:42.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 Br Br O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.016553 0.077901 0.146160 -0.154440 -0.019382 -0.219544 0.712010 0.014974 -0.289608 -0.553375 -0.433901 -0.471431 -0.531421 -0.189140 0.709358 0.797956 -0.664110 -0.045889 -0.413024 -0.642980 -0.139673 0.038684 -0.079879 -0.294438 -0.122455 -0.265506 0.167369 0.000939 0.199712 0.178457 0.152902 0.155708 0.169167 0.161786 0.157434 0.140275 0.160662 0.198570 0.162390 0.112310 0.132360 0.130377 0.130322 0.131648 0.132575 0.139346 0.135396 -0.00000 -482.85274 -482.85143 -62.50546 -62.50411 -56.32600 -56.32467 -56.32185 -56.32176 -56.32050 -56.32040 -19.20016 -19.17633 -19.13752 -14.33254 -10.33057 -10.30145 -10.28759 -10.25691 -10.24742 -10.22831 -10.22748 -10.21854 -10.21737 -10.21670 -10.21574 -10.19754 -10.19633 -10.19484 -10.19241 -10.18699 -10.18631 -10.18562 -10.18544 -10.18270 -10.17988 -10.17827 -8.71512 -8.71380 -6.54704 -6.54578 -6.53327 -6.53311 -6.53194 -6.53174 -2.65785 -2.65659 -2.65390 -2.65381 -2.65262 -2.65248 -2.64287 -2.64286 -2.64150 -2.64149 -1.14053 -1.09635 -1.05351 -0.93124 -0.91778 -0.88903 -0.87590 -0.86682 -0.82395 -0.79617 -0.78096 -0.77812 -0.76662 -0.76155 -0.75133 -0.73787 -0.71608 -0.68252 -0.65792 -0.63999 -0.62375 -0.61121 -0.60372 -0.59354 -0.57489 -0.56781 -0.55176 -0.52827 -0.51723 -0.50849 -0.50352 -0.49875 -0.49750 -0.48790 -0.48375 -0.47259 -0.46434 -0.45699 -0.45522 -0.45219 -0.43818 -0.43294 -0.43166 -0.42166 -0.41748 -0.41421 -0.40740 -0.40554 -0.39899 -0.39607 -0.38889 -0.38669 -0.38130 -0.37798 -0.37273 -0.37009 -0.36148 -0.35824 -0.35564 -0.34518 -0.34273 -0.33643 -0.32566 -0.31687 -0.31201 -0.30505 -0.29746 -0.27966 -0.27016 -0.26683 -0.25394 -0.23671 -0.05694 -0.04930 -0.04513 -0.03567 -0.02589 -0.02140 -0.01827 -0.01179 -0.00732 -0.00099 -0.00082 0.00416 0.00776 0.01594 0.01603 0.02080 0.02212 0.02702 0.03245 0.03493 0.03665 0.03985 0.04361 0.04559 0.04709 0.05289 0.05536 0.05816 0.05993 0.06701 0.06748 0.07059 0.07393 0.07555 0.08030 0.08226 0.08373 0.08722 0.08980 0.09221 0.09616 0.09904 0.10029 0.10082 0.10406 0.10707 0.11161 0.11307 0.11438 0.11797 0.11968 0.12111 0.12688 0.13100 0.13170 0.13573 0.13909 0.14031 0.14103 0.14241 0.14538 0.14735 0.14989 0.15181 0.15413 0.15816 0.16038 0.16189 0.16775 0.17031 0.17246 0.17265 0.17679 0.17965 0.18079 0.18427 0.18734 0.18883 0.19116 0.19470 0.19739 0.19795 0.20156 0.20275 0.20440 0.20640 0.20735 0.21063 0.21215 0.21459 0.21530 0.22033 0.22149 0.22241 0.22381 0.22736 0.23128 0.23240 0.23383 0.23520 0.23576 0.23994 0.24110 0.24524 0.24648 0.25025 0.25086 0.25494 0.25596 0.25757 0.26028 0.26107 0.26262 0.26661 0.26989 0.27095 0.27308 0.27670 0.27862 0.28003 0.28119 0.28411 0.28818 0.28901 0.29441 0.29901 0.29905 0.30201 0.30591 0.30615 0.31211 0.31930 0.32005 0.32338 0.32514 0.32585 0.32988 0.33116 0.33771 0.33953 0.34203 0.34737 0.34988 0.35158 0.35403 0.35940 0.36084 0.36527 0.37077 0.37315 0.37673 0.38103 0.38322 0.39218 0.39868 0.40490 0.40823 0.40972 0.41153 0.42111 0.43175 0.43309 0.44172 0.44472 0.45125 0.45483 0.46084 0.47116 0.47464 0.47964 0.48454 0.48893 0.49525 0.50077 0.50875 0.51824 0.52136 0.52342 0.53399 0.54428 0.54549 0.54689 0.55390 0.55447 0.55967 0.56189 0.56425 0.57033 0.57259 0.57852 0.58207 0.58759 0.59170 0.59452 0.59761 0.59978 0.60792 0.61038 0.62025 0.62381 0.62568 0.62945 0.63727 0.64268 0.64494 0.64716 0.65246 0.65618 0.65810 0.66174 0.66432 0.66866 0.67204 0.67410 0.67707 0.68271 0.68563 0.68929 0.69099 0.69496 0.69779 0.69806 0.70523 0.70887 0.71085 0.71478 0.71770 0.72150 0.72557 0.72982 0.73518 0.74137 0.74278 0.75069 0.75075 0.75714 0.75733 0.76305 0.76835 0.77466 0.77702 0.78469 0.78689 0.79175 0.79725 0.79919 0.80560 0.81169 0.81256 0.81594 0.82206 0.82761 0.82833 0.83555 0.83944 0.84659 0.84973 0.85575 0.86068 0.86472 0.86967 0.87522 0.88890 0.89831 0.90885 0.91433 0.91503 0.92516 0.93263 0.93607 0.93706 0.94040 0.95026 0.95786 0.96321 0.96745 0.97585 0.98269 0.98854 0.99135 0.99242 1.00613 1.01378 1.01472 1.02537 1.02690 1.03619 1.03973 1.04340 1.05293 1.05695 1.06417 1.06932 1.08136 1.08648 1.09053 1.09632 1.09772 1.10721 1.11404 1.12059 1.13222 1.13816 1.14329 1.15179 1.16480 1.18357 1.18415 1.18868 1.19621 1.20936 1.24179 1.25127 1.27196 1.29117 1.29678 1.29982 1.31419 1.31881 1.33420 1.34062 1.35144 1.35912 1.36154 1.36344 1.37979 1.38877 1.39877 1.40611 1.42021 1.42988 1.44373 1.45113 1.45939 1.47104 1.47676 1.48550 1.49392 1.49712 1.50490 1.50793 1.51298 1.51918 1.52650 1.54354 1.54571 1.55117 1.55744 1.56012 1.56462 1.57345 1.58056 1.58262 1.58419 1.59919 1.60415 1.61429 1.61693 1.62403 1.62856 1.63563 1.64439 1.65311 1.65854 1.66243 1.66564 1.67062 1.67843 1.68552 1.70065 1.70454 1.71433 1.71769 1.71894 1.72501 1.73248 1.73620 1.74688 1.75135 1.75915 1.76995 1.77797 1.78984 1.79729 1.80258 1.80747 1.80931 1.82075 1.83031 1.83736 1.84336 1.85135 1.86878 1.87385 1.88417 1.89232 1.90340 1.90911 1.92127 1.92740 1.93047 1.93557 1.94380 1.94958 1.95874 1.96820 1.97452 1.97486 1.98219 1.99274 1.99450 1.99877 2.01005 2.01108 2.02229 2.03006 2.03266 2.03807 2.04367 2.04740 2.05421 2.07478 2.07733 2.07946 2.08527 2.08828 2.09268 2.09655 2.10672 2.11353 2.11504 2.12434 2.13624 2.16717 2.17835 2.19156 2.19440 2.20331 2.21110 2.22741 2.23613 2.25099 2.25613 2.25915 2.28655 2.31738 2.32821 2.33772 2.33933 2.34768 2.37009 2.38174 2.39956 2.40687 2.40919 2.43135 2.44444 2.44887 2.45819 2.46923 2.47887 2.49564 2.50185 2.50239 2.51160 2.52341 2.54398 2.54621 2.59131 2.60433 2.61033 2.62422 2.62640 2.63501 2.64658 2.65133 2.66083 2.67490 2.67767 2.69512 2.70345 2.70732 2.71684 2.72272 2.72829 2.73800 2.74671 2.75346 2.75508 2.76130 2.77227 2.77529 2.78169 2.78410 2.78525 2.79717 2.80162 2.80479 2.81323 2.82162 2.82689 2.83955 2.84518 2.85565 2.86273 2.86943 2.87495 2.88898 2.89862 2.90591 2.91120 2.92976 2.93475 2.94211 2.94447 2.96026 2.97271 2.98370 2.98766 2.99737 3.00720 3.01772 3.03028 3.04132 3.06551 3.07348 3.08271 3.10142 3.10404 3.11066 3.11669 3.13813 3.14502 3.16033 3.16756 3.17890 3.19481 3.20192 3.20731 3.23704 3.25372 3.25716 3.27633 3.32861 3.34842 3.36276 3.37897 3.38759 3.39545 3.40459 3.43077 3.45598 3.52540 3.54214 3.55130 3.56592 3.58477 3.61180 3.64061 3.64840 3.68868 3.69917 3.70965 3.72126 3.74813 3.78024 3.80570 3.82140 3.83327 3.89271 3.94329 3.97085 3.99161 4.01475 4.02517 4.03584 4.07272 4.10228 4.13705 4.14279 4.14625 4.15246 4.16545 4.17115 4.18128 4.18180 4.19972 4.20472 4.22163 4.25171 4.25770 4.27261 4.29235 4.32484 4.40318 4.52053 4.54253 4.54891 4.57997 4.63894 4.84039 4.84805 5.11663 5.13857 5.14877 5.24202 5.41222 5.43382 5.64785 5.88199 5.89500 6.78954 6.80230 7.58414 7.59741 7.63024 7.65518 7.72774 7.75481 23.54367 23.59298 23.62236 23.76418 23.78131 23.85952 23.88538 23.93885 23.95009 23.95511 23.96339 23.97542 23.97804 23.99464 24.06255 24.07388 24.08148 24.09787 24.17355 24.18195 24.19466 24.35920 35.88199 48.03851 48.04975 49.91618 49.97908 50.02247 289.77956 289.79085 289.82426 289.85848 289.94314 289.972961020 .858911020 .87307 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 -0.013482 0.073356 0.132516 -0.143384 0.046391 -0.214230 0.464672 0.196744 -0.277149 -0.475402 -0.414892 -0.911686 -0.617593 0.354722 0.580387 1.081958 -0.588257 0.672482 -0.373075 -1.321186 -0.294520 -0.112448 -0.751885 -0.075238 0.056177 -0.085945 0.442987 -0.245804 0.177091 0.173358 0.151241 0.151820 0.158838 0.159204 0.159467 0.126426 0.148113 0.196601 0.169028 0.115147 0.136172 0.134910 0.128929 0.135545 0.128628 0.123120 0.140146 -0.00000 6.10362060e-01 4.09082586e-01 -1.06149262e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5514 1.0398 -2.6980 3.2814 -188.3147 -182.4341 -202.9817 7.0472 9.0166 -6.4567 2.9288 8.8094 -11.7382 7.0472 9.0166 -6.4567 144.1872 36.3561 -4.1269 93.2689 -39.9402 -68.7620 141.1093 -40.6630 20.5952 -5.7543 -8958.5362 -6360.7773 -1839.5440 -10.9076 369.3600 -36.6872 -135.7165 178.1940 -111.2754 -2598.9946 -2083.8358 -1411.4958 -7.5946 70.7605 125.8151 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 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Gaussian 16 GINC-DEPAZ01 VALENTIN Optimization Deltamethrin-trans/ CONF11 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-trans/ CONF11 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: "/home/valentin/Almacen/Insecticides/G3/Deltamethrin-trans/gaussian/gas/CONF11/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 1.9052 1.9142 1.3663 1.4437 1.2058 1.3748 1.3858 1.1521 1.5159 1.531 1.5176 1.5185 1.5297 1.4728 1.082 1.4812 1.0835 1.0947 1.0938 1.0886 1.0941 1.0936 1.0911 1.3335 1.0847 1.5198 1.4689 1.0931 1.394 1.3932 1.3933 1.0823 1.3939 1.0838 1.3951 1.3906 1.0836 1.0828 1.3923 1.3949 1.3925 1.0831 1.3934 1.083 1.3937 1.084 1.3936 1.0837 1.0824 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 47 115.9455 120.9029 117.6239 119.8062 120.56 115.8968 113.1226 122.732 114.0298 119.4106 114.0668 115.1535 124.0495 114.8049 122.4168 117.2271 110.5715 110.396 109.4049 112.5841 107.818 108.3813 108.1169 110.0833 109.9639 112.9736 108.0223 107.9261 107.7149 125.8503 117.736 116.4134 122.8098 112.6367 124.5535 115.0323 124.0008 120.9668 111.8273 105.5828 109.1797 112.0149 109.4411 108.6715 119.5097 119.7341 120.7524 119.1539 120.6026 120.2366 119.425 120.2581 120.313 122.6073 116.6672 120.6367 120.4632 119.8851 119.6407 119.5476 118.792 121.6592 116.5039 122.4475 120.9116 119.3736 118.9065 121.7182 119.0665 120.0785 120.8543 120.4186 119.4899 120.0896 120.6243 119.5186 119.8571 119.6026 120.3799 120.0116 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 1 -1 -2 181.2644 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.3329 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 1.7878 -178.2109 82.2677 -155.6657 -38.9929 -37.9855 145.4235 144.0716 -40.1503 -140.9676 6.1522 3.1848 150.3046 4.1659 145.3809 -138.3595 2.8555 -151.6841 89.82 -30.4171 -81.6208 159.8833 39.6462 61.8578 -56.6381 -176.8752 -82.7773 158.3221 37.9497 -151.8507 89.2487 -31.1238 62.876 -56.0246 -176.3971 133.5802 -9.0604 -8.2471 -150.8877 133.8172 -45.9645 -154.4012 25.8172 -12.968 167.2503 -56.0195 123.9818 16.5702 -163.4285 161.3776 -18.6211 -0.1711 179.9386 179.613 -0.2773 38.3243 -142.3825 -79.9751 99.3181 159.4336 -21.2732 -179.7822 -0.7323 0.932 179.9819 -178.8856 1.8302 0.3986 -178.8855 -178.0126 -1.5534 2.9339 179.3931 -1.1319 -179.9182 178.1519 -0.6345 177.499 -2.891 0.8365 -179.5535 0.521 -179.0774 179.3103 -0.2881 175.5329 -4.0089 -0.3147 -179.8564 -175.7384 3.9592 -0.1424 179.5553 0.4262 179.9283 179.9546 -0.5433 0.4948 -179.5938 -179.2004 0.711 -0.0801 179.0422 -179.5792 -0.4569 -0.386 -179.5116 179.7029 0.5773 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00007 0.00116 0.00175 0.00197 0.00234 0.00373 0.01227 0.01547 0.01692 0.01724 0.01741 0.01758 0.01804 0.01833 0.01912 0.01979 0.01992 0.02151 0.02213 0.02238 0.02285 0.02325 0.02492 0.02583 0.02609 0.02747 0.02790 0.02809 0.02876 0.02980 0.03078 0.03231 0.03666 0.04325 0.04444 0.04564 0.04618 0.04749 0.05371 0.05875 0.06186 0.06352 0.07026 0.07455 0.07511 0.08819 0.09553 0.10521 0.10815 0.10931 0.11143 0.11270 0.11430 0.11526 0.11693 0.11877 0.11909 0.12123 0.12213 0.12416 0.12445 0.12627 0.12819 0.13912 0.14330 0.14999 0.15742 0.16122 0.16553 0.17600 0.17724 0.18142 0.18323 0.18602 0.19058 0.19356 0.19419 0.19633 0.19717 0.20491 0.20881 0.21575 0.22513 0.22799 0.23862 0.24711 0.25792 0.26103 0.28573 0.29363 0.29692 0.29888 0.30322 0.31560 0.32505 0.32643 0.32920 0.33089 0.33136 0.33412 0.33569 0.33807 0.34336 0.34798 0.35402 0.35449 0.35503 0.35543 0.35679 0.35737 0.35876 0.35925 0.36033 0.36058 0.36062 0.36154 0.36392 0.37725 0.39138 0.40104 0.41312 0.43550 0.44082 0.46200 0.46391 0.46647 0.46750 0.48445 0.50991 0.51971 0.55970 0.61595 0.86200 1.25222 2.73799 Angle between quadratic step and forces= 86.99 degrees. 1 2 0.00075692 0.00000062 0.00000015 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 3.60022 3.61734 2.58184 2.72826 2.27863 2.59790 2.61879 2.17717 2.86456 2.89318 2.86793 2.86954 2.89076 2.78316 2.04476 2.79913 2.04750 2.06862 2.06698 2.05716 2.06748 2.06665 2.06187 2.51999 2.04982 2.87204 2.77584 2.06569 2.63426 2.63282 2.63286 2.04533 2.63408 2.04814 2.63627 2.62777 2.04774 2.04628 2.63097 2.63596 2.63149 2.04667 2.63316 2.04653 2.63363 2.04843 2.63358 2.04782 2.04552 2.02363 2.11015 2.05292 2.09101 2.10417 2.02278 1.97436 2.14208 1.99019 2.08411 1.99084 2.00981 2.16507 2.00372 2.13658 2.04600 1.92984 1.92677 1.90948 1.96496 1.88178 1.89161 1.88700 1.92132 1.91923 1.97176 1.88534 1.88367 1.87998 2.19650 2.05488 2.03180 2.14344 1.96588 2.17387 2.00769 2.16422 2.11127 1.95176 1.84277 1.90555 1.95503 1.91011 1.89667 2.08584 2.08975 2.10753 2.07963 2.10491 2.09853 2.08436 2.09890 2.09986 2.13990 2.03623 2.10551 2.10248 2.09239 2.08812 2.08650 2.07331 2.12335 2.03338 2.13711 2.11031 2.08346 2.07531 2.12438 2.07810 2.09576 2.10931 2.10170 2.08549 2.09596 2.10529 2.08599 2.09190 2.08746 2.10103 2.09460 3.16366 3.12995 0.03120 -3.11037 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3.385432 3.870814 2.145662 3.391432 1.083661 2.149468 4.410486 4.507904 7.573864 7.268525 6.693889 6.627951 7.065019 5.632654 3.471319 7.094949 4.438119 7.690428 7.785867 6.421326 4.953564 2.482809 4.289475 0.000000 3.682188 3.133198 6.992345 7.821675 5.245862 9.029332 6.974573 5.500200 6.456121 7.976983 7.580449 4.517012 7.059595 3.557934 7.866984 7.397662 8.428487 6.168820 8.420763 6.126307 8.385916 7.327944 3.863485 3.399780 3.399892 2.154024 2.150102 1.082443 5.401812 6.531419 8.943645 8.193717 7.804143 7.721806 8.608134 7.162574 4.879395 8.751460 5.451851 9.378069 9.327964 7.554580 4.308913 4.298748 2.484559 2.474547 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:2.3372,-.1952,1.747;4.3167,-.3685,-.7891;-2.0185,1.8291,.2123;-2.4922,2.3582,-1.9328;-2.3541,-3.2838,-.0341;-3.8459,1.8479,2.9917;.5663,3.4552,-.3264;.8005,1.9634,-.1932;-.2292,2.4809,-1.1992;-.0987,4.1696,.8357;1.5839,4.317,-1.0527;2.0216,1.3021,-.6836;-1.6813,2.2294,-1.0498;2.7481,.4072,-.0131;-3.4134,1.5252,.427;-3.762,.1181,-.0296;-3.6402,1.709,1.8666;-2.8535,-.9176,.183;-4.9897,-.1255,-.6415;-3.1787,-2.2037,-.2427;-5.3125,-1.4227,-1.0366;-4.4101,-2.4632,-.8449;-.9778,-3.1585,-.1356;-.2178,-3.9148,.7525;-.3673,-2.3905,-1.1272;1.1703,-3.9071,.6422;1.0231,-2.3851,-1.2193;1.7957,-3.1432,-.3415;.367,1.5271,.697;.0527,2.4735,-2.2454;-.6528,5.0438,.4794;.6675,4.5204,1.533;-.7861,3.5272,1.3833;2.4026,4.5817,-.377;1.1133,5.2436,-1.3932;2.0148,3.8234,-1.9252;2.3722,1.5615,-1.6768;-4.0264,2.2471,-.1188;-1.9003,-.7255,.6583;-5.6826,.6888,-.819;-6.2648,-1.6204,-1.5144;-4.6347,-3.4752,-1.1578;-.7257,-4.5011,1.5084;-.9718,-1.8129,-1.8155;1.7638,-4.4943,1.3334;1.5052,-1.7858,-1.9827;2.8753,-3.1255,-.417; 0.1671884 0.1001919 0.0755276 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= 1.14D-06 NBF= 782 NBsUse= 781 1.00D-06 EigRej= 6.11D-07 NBFU= 781 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= 791 791 791 791 791 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -6278.78664514620 -6278.78664515 1 6.267871091705e+03 -2.236166861945e+04 6.102065300288e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245379432 LenY= 4244716022 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 47. Will process 48 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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. 14532 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 141 IRICut= 352 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. 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 74.87% of shell-pairs survive, threshold= 0.20 IRatSp=75. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 8.25D-14 1.00D-09 XBig12= 3.72D+02 6.00D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 8.25D-14 1.00D-09 XBig12= 7.32D+01 1.26D+00. 141 vectors produced by pass 2 Test12= 8.25D-14 1.00D-09 XBig12= 2.08D+00 1.14D-01. 141 vectors produced by pass 3 Test12= 8.25D-14 1.00D-09 XBig12= 1.41D-02 1.40D-02. 141 vectors produced by pass 4 Test12= 8.25D-14 1.00D-09 XBig12= 7.43D-05 1.25D-03. 137 vectors produced by pass 5 Test12= 8.25D-14 1.00D-09 XBig12= 1.42D-07 4.23D-05. 59 vectors produced by pass 6 Test12= 8.25D-14 1.00D-09 XBig12= 2.20D-10 1.01D-06. 3 vectors produced by pass 7 Test12= 8.25D-14 1.00D-09 XBig12= 3.05D-13 3.26D-08. 2 vectors produced by pass 8 Test12= 8.25D-14 1.00D-09 XBig12= 5.79D-16 1.80D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 906 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 307.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 361.447 -22.931 308.627 4.905 -10.626 252.621 522.348 -43.538 452.512 20.974 -36.442 450.588 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT210606.400S 2023-05-11T16:01:01.000 -482.85274 -482.85143 -62.50546 -62.50411 -56.32600 -56.32467 -56.32185 -56.32176 -56.32050 -56.32040 -19.20016 -19.17633 -19.13752 -14.33254 -10.33057 -10.30145 -10.28759 -10.25691 -10.24742 -10.22831 -10.22748 -10.21854 -10.21737 -10.21670 -10.21574 -10.19754 -10.19633 -10.19484 -10.19241 -10.18699 -10.18631 -10.18562 -10.18544 -10.18270 -10.17988 -10.17827 -8.71512 -8.71380 -6.54704 -6.54578 -6.53327 -6.53311 -6.53194 -6.53174 -2.65785 -2.65659 -2.65390 -2.65381 -2.65262 -2.65248 -2.64287 -2.64286 -2.64150 -2.64149 -1.14053 -1.09635 -1.05351 -0.93124 -0.91778 -0.88903 -0.87590 -0.86682 -0.82395 -0.79617 -0.78096 -0.77812 -0.76662 -0.76155 -0.75133 -0.73787 -0.71608 -0.68252 -0.65792 -0.63999 -0.62375 -0.61121 -0.60372 -0.59354 -0.57489 -0.56781 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0.61038 0.62025 0.62381 0.62568 0.62945 0.63727 0.64268 0.64494 0.64716 0.65246 0.65618 0.65810 0.66174 0.66432 0.66866 0.67204 0.67410 0.67707 0.68271 0.68563 0.68929 0.69099 0.69496 0.69779 0.69806 0.70523 0.70887 0.71085 0.71478 0.71770 0.72150 0.72557 0.72982 0.73518 0.74137 0.74278 0.75069 0.75075 0.75714 0.75733 0.76305 0.76835 0.77466 0.77702 0.78469 0.78689 0.79175 0.79725 0.79919 0.80560 0.81169 0.81256 0.81594 0.82206 0.82761 0.82833 0.83555 0.83944 0.84659 0.84973 0.85575 0.86068 0.86472 0.86967 0.87522 0.88890 0.89831 0.90885 0.91433 0.91503 0.92516 0.93263 0.93607 0.93706 0.94040 0.95026 0.95786 0.96321 0.96745 0.97585 0.98269 0.98854 0.99135 0.99242 1.00613 1.01378 1.01472 1.02537 1.02690 1.03619 1.03973 1.04340 1.05293 1.05695 1.06417 1.06932 1.08136 1.08648 1.09053 1.09632 1.09772 1.10721 1.11404 1.12059 1.13222 1.13816 1.14329 1.15179 1.16480 1.18357 1.18415 1.18868 1.19621 1.20936 1.24179 1.25127 1.27196 1.29117 1.29678 1.29982 1.31419 1.31881 1.33420 1.34062 1.35144 1.35912 1.36154 1.36344 1.37979 1.38877 1.39877 1.40611 1.42021 1.42988 1.44373 1.45113 1.45939 1.47104 1.47676 1.48550 1.49392 1.49712 1.50490 1.50793 1.51298 1.51918 1.52650 1.54354 1.54571 1.55117 1.55744 1.56012 1.56462 1.57345 1.58056 1.58262 1.58419 1.59919 1.60415 1.61429 1.61693 1.62403 1.62856 1.63563 1.64439 1.65311 1.65854 1.66243 1.66564 1.67062 1.67843 1.68552 1.70065 1.70454 1.71433 1.71769 1.71894 1.72501 1.73248 1.73620 1.74688 1.75135 1.75915 1.76995 1.77797 1.78984 1.79729 1.80258 1.80747 1.80931 1.82075 1.83031 1.83736 1.84336 1.85135 1.86878 1.87385 1.88417 1.89232 1.90340 1.90911 1.92127 1.92740 1.93047 1.93557 1.94380 1.94958 1.95874 1.96820 1.97452 1.97486 1.98219 1.99274 1.99450 1.99877 2.01005 2.01108 2.02229 2.03006 2.03266 2.03807 2.04367 2.04740 2.05421 2.07478 2.07733 2.07946 2.08527 2.08828 2.09268 2.09655 2.10672 2.11353 2.11504 2.12434 2.13624 2.16717 2.17835 2.19156 2.19440 2.20331 2.21110 2.22741 2.23613 2.25099 2.25613 2.25915 2.28655 2.31738 2.32821 2.33772 2.33933 2.34768 2.37009 2.38174 2.39956 2.40687 2.40919 2.43135 2.44444 2.44887 2.45819 2.46923 2.47887 2.49564 2.50185 2.50239 2.51160 2.52341 2.54398 2.54621 2.59131 2.60433 2.61033 2.62422 2.62640 2.63501 2.64658 2.65133 2.66083 2.67490 2.67767 2.69512 2.70345 2.70732 2.71684 2.72272 2.72829 2.73800 2.74671 2.75346 2.75508 2.76130 2.77227 2.77529 2.78169 2.78410 2.78525 2.79717 2.80162 2.80479 2.81323 2.82162 2.82689 2.83955 2.84518 2.85565 2.86273 2.86943 2.87495 2.88898 2.89862 2.90591 2.91120 2.92976 2.93475 2.94211 2.94447 2.96026 2.97271 2.98370 2.98766 2.99737 3.00720 3.01772 3.03028 3.04132 3.06551 3.07348 3.08271 3.10142 3.10404 3.11066 3.11669 3.13813 3.14502 3.16033 3.16756 3.17890 3.19481 3.20192 3.20731 3.23704 3.25372 3.25716 3.27633 3.32861 3.34842 3.36276 3.37897 3.38759 3.39545 3.40459 3.43077 3.45598 3.52540 3.54214 3.55130 3.56592 3.58477 3.61180 3.64061 3.64840 3.68868 3.69917 3.70965 3.72126 3.74813 3.78024 3.80570 3.82140 3.83327 3.89271 3.94329 3.97085 3.99161 4.01475 4.02517 4.03584 4.07272 4.10228 4.13705 4.14279 4.14625 4.15246 4.16545 4.17115 4.18128 4.18180 4.19972 4.20472 4.22163 4.25171 4.25770 4.27261 4.29235 4.32484 4.40318 4.52053 4.54253 4.54891 4.57997 4.63894 4.84039 4.84805 5.11663 5.13857 5.14877 5.24202 5.41222 5.43382 5.64785 5.88199 5.89500 6.78954 6.80230 7.58414 7.59741 7.63024 7.65518 7.72774 7.75481 23.54367 23.59298 23.62236 23.76418 23.78131 23.85952 23.88538 23.93885 23.95009 23.95511 23.96339 23.97542 23.97804 23.99464 24.06255 24.07388 24.08148 24.09787 24.17355 24.18195 24.19466 24.35920 35.88199 48.03851 48.04975 49.91618 49.97908 50.02247 289.77956 289.79085 289.82426 289.85848 289.94314 289.972961020 .858911020 .87307 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 -0.013482 0.073356 0.132516 -0.143384 0.046391 -0.214230 0.464672 0.196744 -0.277149 -0.475402 -0.414892 -0.911686 -0.617593 0.354722 0.580387 1.081958 -0.588257 0.672482 -0.373075 -1.321186 -0.294520 -0.112448 -0.751885 -0.075238 0.056177 -0.085945 0.442987 -0.245804 0.177091 0.173358 0.151241 0.151820 0.158838 0.159204 0.159467 0.126426 0.148113 0.196601 0.169028 0.115147 0.136172 0.134910 0.128929 0.135545 0.128628 0.123120 0.140146 -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 -0.013482 0.073356 0.132516 -0.143384 0.046391 -0.214230 0.464672 0.373836 -0.103791 -0.013502 0.030205 -0.763574 -0.617593 0.354722 0.776988 1.081958 -0.588257 0.841510 -0.257928 -1.321186 -0.158348 0.022462 -0.751885 0.053691 0.191722 0.042683 0.566107 -0.105658 -0.00000 6.10361952e-01 4.09082836e-01 -1.06149276e+00 3.61447108e+02 -2.29306697e+01 3.08627281e+02 4.90521458e+00 -1.06257626e+01 2.52620979e+02 -2.7171 -0.9854 -0.0055 -0.0046 0.0015 2.6325 3.2575 16.4257 19.6309 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 3.0803 16.4154 19.6201 36.9071 43.9425 48.0058 53.0659 60.8628 70.3120 81.7605 86.9646 90.5714 117.4944 152.9212 166.2583 173.7989 195.7425 209.8052 216.7144 226.9559 235.7338 246.7887 269.2722 290.7378 309.7168 314.7977 324.4121 377.9501 394.5722 406.0403 419.7372 423.3897 424.8574 438.3943 470.3363 487.0844 496.3247 516.7187 557.2822 573.2325 583.2492 591.6209 629.7602 646.4189 653.5203 660.1364 705.1757 710.6378 717.1156 745.6489 758.4821 785.8981 795.3654 802.5827 839.5397 843.5161 852.8760 881.3488 902.8394 912.4311 921.9701 925.6739 955.2030 974.4689 980.8654 981.9556 991.5956 998.2588 1003.8072 1007.9773 1015.8361 1017.1563 1022.2362 1041.9897 1045.9077 1079.6590 1103.6986 1110.7428 1112.4535 1134.6354 1150.5818 1166.1394 1189.4421 1193.5428 1195.7736 1227.8470 1238.4571 1260.2349 1270.7064 1289.1736 1308.3859 1310.0235 1322.4515 1331.5096 1350.8052 1352.1783 1365.3625 1375.8612 1418.2804 1431.8729 1448.3918 1476.1057 1488.0307 1488.6561 1493.9545 1512.6573 1514.9972 1516.8659 1521.6359 1628.4039 1628.7394 1639.9836 1645.6326 1654.6803 1783.9639 2358.8775 3023.8424 3027.9120 3066.6485 3078.9727 3085.9209 3106.0640 3137.5318 3163.9716 3166.9661 3170.0101 3171.3435 3175.5822 3185.0055 3185.6592 3190.9121 3194.3771 3197.7045 3200.1199 3202.3193 10.2076 6.7594 7.0474 5.6125 13.3506 4.4980 8.2570 6.0797 7.3545 7.1415 8.0756 8.8050 4.4157 3.3688 9.2365 3.3679 4.4192 1.4259 3.5915 4.9936 1.5333 7.2354 5.7475 3.2628 3.7360 6.0440 5.8418 5.0556 2.8921 3.4331 4.4294 4.1950 4.6500 4.2502 3.8385 4.2065 3.2776 4.2669 5.0266 5.1916 7.7472 5.9851 6.2969 5.2093 5.0029 5.9444 2.2620 1.9700 4.6673 6.0044 2.7481 2.2936 6.1670 1.6698 1.3455 3.2349 4.4464 1.6567 1.5904 1.4998 1.5786 3.2886 2.9677 4.8175 1.4444 1.3594 1.3250 1.6967 1.3026 1.9216 5.8730 5.3215 2.1715 3.2288 2.0542 1.5503 1.5034 1.6018 1.6110 2.3163 2.3904 1.8037 1.1598 1.1785 1.1905 2.9917 2.5120 2.4749 2.3560 2.9256 1.3751 1.7052 2.1076 1.8049 1.9309 2.0572 1.6571 1.4402 1.2815 1.3439 1.8724 2.6267 2.3503 1.0454 1.0492 1.0706 1.0984 2.3198 2.3589 5.6417 6.0055 6.1647 5.9049 7.2884 11.8784 12.6678 1.0388 1.0378 1.0832 1.1012 1.1017 1.1005 1.0971 1.0884 1.0893 1.0864 1.0876 1.0886 1.0865 1.0925 1.0920 1.0939 1.0912 1.0957 1.0974 0.0001 0.0011 0.0016 0.0045 0.0152 0.0061 0.0137 0.0133 0.0214 0.0281 0.0360 0.0426 0.0359 0.0464 0.1504 0.0599 0.0998 0.0370 0.0994 0.1515 0.0502 0.2596 0.2455 0.1625 0.2111 0.3529 0.3622 0.4255 0.2653 0.3335 0.4598 0.4431 0.4945 0.4813 0.5003 0.5880 0.4757 0.6712 0.9198 1.0051 1.5528 1.2343 1.4714 1.2825 1.2589 1.5263 0.6627 0.5861 1.4141 1.9669 0.9315 0.8346 2.2986 0.6337 0.5587 1.3561 1.9056 0.7582 0.7638 0.7357 0.7906 1.6603 1.5954 2.6953 0.8187 0.7723 0.7676 0.9962 0.7733 1.1503 3.5707 3.2438 1.3370 2.0655 1.3240 1.0648 1.0790 1.1644 1.1747 1.7569 1.8645 1.4452 0.9668 0.9891 1.0030 2.6574 2.2700 2.3159 2.2414 2.8648 1.3870 1.7241 2.1717 1.8854 2.0758 2.2161 1.8201 1.6063 1.5188 1.6234 2.3144 3.3720 3.0662 1.3649 1.3797 1.4433 1.4854 3.1448 3.2179 8.8142 9.3864 9.7689 9.4217 11.7575 22.2730 41.5301 5.5961 5.6060 6.0020 6.1506 6.1812 6.2553 6.3631 6.4193 6.4369 6.4323 6.4445 6.4678 6.4938 6.5324 6.5508 6.5764 6.5739 6.6110 6.6304 0.0646 0.1308 0.7661 1.2836 0.3836 0.1702 1.0588 0.7473 1.2392 1.3022 2.6774 2.3921 0.3560 1.7365 0.6199 0.3711 1.9420 0.5136 1.5116 0.5810 0.1794 0.0763 6.5365 1.7486 1.2545 2.7173 3.2384 2.3411 0.5225 0.6550 2.7413 3.9258 5.6359 1.5822 15.1266 4.2022 18.2643 6.3030 5.2638 11.4077 0.3026 4.1836 1.0382 5.7444 3.5260 2.5128 38.4439 22.6727 0.4922 43.0209 6.6760 72.9443 38.9872 24.5664 4.8242 29.9354 8.2865 27.3301 23.7346 8.2286 7.6571 18.8414 7.8920 15.6463 8.1104 0.5762 0.2550 10.2742 1.5101 44.1852 2.3608 1.5331 5.7079 133.5536 9.5780 36.8681 8.4952 3.9438 3.4396 103.3140 15.8821 14.1577 12.9580 24.4829 4.7154 70.7940 118.1081 99.8301 320.3417 145.7549 15.7208 22.4806 11.8744 22.2316 2.9868 14.4150 24.9160 8.8432 9.1988 10.0886 8.0218 37.2079 14.8766 2.5967 7.1398 4.7399 3.7113 162.9342 14.8616 38.0956 106.7625 20.0770 4.9577 2.9881 332.0607 2.2455 14.6856 47.6888 6.4942 8.8779 26.9210 22.0742 6.3331 1.8790 1.7410 6.1250 3.1254 5.9091 1.1249 9.3686 5.8459 7.9393 0.6420 4.5810 4.4562 0.18 0.13 0.05 0.00 -0.02 -0.07 -0.02 -0.06 0.02 -0.03 0.04 0.04 -0.10 -0.05 -0.18 0.01 -0.15 0.03 -0.00 -0.06 0.04 -0.02 -0.06 -0.00 -0.02 -0.03 0.02 0.01 -0.08 0.06 0.00 -0.05 0.05 -0.03 -0.06 -0.04 -0.02 -0.01 0.03 0.04 0.01 -0.02 -0.02 -0.05 0.02 -0.04 -0.02 -0.04 -0.00 -0.10 0.03 -0.06 -0.04 -0.08 -0.05 0.03 -0.05 -0.08 -0.02 -0.13 -0.07 0.05 -0.11 -0.09 0.02 -0.15 -0.09 -0.02 -0.04 -0.16 0.03 0.06 -0.01 -0.05 -0.01 -0.15 0.06 0.20 -0.01 -0.01 0.12 -0.07 0.04 0.23 -0.01 -0.08 -0.01 -0.03 -0.00 0.02 0.02 -0.07 0.09 0.02 -0.11 0.07 0.01 -0.09 0.05 0.01 -0.07 0.06 0.01 -0.04 0.08 -0.01 -0.04 0.04 -0.10 -0.12 -0.08 -0.01 -0.01 0.05 -0.06 -0.08 -0.07 -0.03 0.04 -0.02 -0.07 0.08 -0.12 -0.10 0.04 -0.19 -0.22 0.04 0.03 0.03 -0.09 -0.09 -0.20 0.10 0.28 0.05 -0.03 0.15 -0.07 0.07 0.34 -0.02 0.02 0.04 0.05 0.01 0.09 0.04 -0.05 0.02 -0.02 -0.11 0.01 -0.04 -0.02 -0.19 0.15 -0.05 0.09 -0.00 -0.01 -0.12 0.03 0.01 -0.02 0.00 -0.08 -0.05 -0.01 0.06 -0.17 -0.03 -0.04 -0.20 0.04 -0.00 0.01 0.01 -0.09 -0.00 0.02 0.01 0.04 0.04 -0.02 0.07 -0.01 -0.01 0.06 0.11 -0.04 0.08 0.00 -0.02 -0.05 -0.07 0.02 0.16 -0.04 -0.01 -0.07 -0.11 0.03 0.15 -0.10 0.02 0.03 -0.04 0.00 -0.14 -0.05 0.01 -0.12 -0.02 0.02 -0.12 -0.04 0.04 -0.08 -0.02 0.06 -0.07 -0.03 0.07 -0.06 0.04 0.06 0.01 -0.01 -0.15 -0.05 -0.03 0.02 -0.22 -0.01 0.12 -0.20 0.01 0.08 -0.11 -0.03 0.03 -0.23 -0.06 -0.07 -0.25 -0.04 -0.08 -0.17 0.06 -0.01 0.02 0.04 -0.00 0.10 0.04 -0.04 -0.13 -0.08 0.03 0.25 -0.15 0.06 0.23 -0.14 0.03 0.02 -0.06 -0.00 -0.14 -0.02 0.01 -0.13 -0.05 0.05 -0.07 -0.01 0.07 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Gaussian 16 11-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C22H19Br2NO3)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 486.0482999999997 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oldchk=/home/valentin/Almacen/Insecticides/G3/Deltamethrin-trans/gaussian/gas/C #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-trans/ CONF11 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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6.941601 2.495658 4.958803 0.000000 4.139171 3.367181 5.504739 5.758013 4.575560 8.159891 5.576111 4.213787 4.671945 6.781112 6.173842 3.389659 5.210226 3.198979 6.400232 5.931600 7.314857 4.943954 6.836679 5.014169 6.892628 6.061695 3.385432 3.870814 2.145662 3.391432 1.083661 2.149468 4.410486 4.507904 7.573864 7.268525 6.693889 6.627951 7.065019 5.632654 3.471319 7.094949 4.438119 7.690428 7.785867 6.421326 4.953564 2.482809 4.289475 0.000000 3.682188 3.133198 6.992345 7.821675 5.245862 9.029332 6.974573 5.500200 6.456121 7.976983 7.580449 4.517012 7.059595 3.557934 7.866984 7.397662 8.428487 6.168820 8.420763 6.126307 8.385916 7.327944 3.863485 3.399780 3.399892 2.154024 2.150102 1.082443 5.401812 6.531419 8.943645 8.193717 7.804143 7.721806 8.608134 7.162574 4.879395 8.751460 5.451851 9.378069 9.327964 7.554580 4.308913 4.298748 2.484559 2.474547 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:2.3372,-.1952,1.747;4.3167,-.3685,-.7891;-2.0185,1.8291,.2123;-2.4922,2.3582,-1.9328;-2.3541,-3.2838,-.0341;-3.8459,1.8479,2.9917;.5663,3.4552,-.3264;.8005,1.9634,-.1932;-.2292,2.4809,-1.1992;-.0987,4.1696,.8357;1.5839,4.317,-1.0527;2.0216,1.3021,-.6836;-1.6813,2.2294,-1.0498;2.7481,.4072,-.0131;-3.4134,1.5252,.427;-3.762,.1181,-.0296;-3.6402,1.709,1.8666;-2.8535,-.9176,.183;-4.9897,-.1255,-.6415;-3.1787,-2.2037,-.2427;-5.3125,-1.4227,-1.0366;-4.4101,-2.4632,-.8449;-.9778,-3.1585,-.1356;-.2178,-3.9148,.7525;-.3673,-2.3905,-1.1272;1.1703,-3.9071,.6422;1.0231,-2.3851,-1.2193;1.7957,-3.1432,-.3415;.367,1.5271,.697;.0527,2.4735,-2.2454;-.6528,5.0438,.4794;.6675,4.5204,1.533;-.7861,3.5272,1.3833;2.4026,4.5817,-.377;1.1133,5.2436,-1.3932;2.0148,3.8234,-1.9252;2.3722,1.5615,-1.6768;-4.0264,2.2471,-.1188;-1.9003,-.7255,.6583;-5.6826,.6888,-.819;-6.2648,-1.6204,-1.5144;-4.6347,-3.4752,-1.1578;-.7257,-4.5011,1.5084;-.9718,-1.8129,-1.8155;1.7638,-4.4943,1.3334;1.5052,-1.7858,-1.9827;2.8753,-3.1255,-.417; 0.1671884 0.1001919 0.0755276 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= 1.14D-06 NBF= 782 NBsUse= 781 1.00D-06 EigRej= 6.11D-07 NBFU= 781 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= 791 791 791 791 791 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -6278.78664514694 -6278.78664515 1 6.267871091179e+03 -2.236166861904e+04 6.102065300409e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245379432 LenY= 4244716022 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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1.55744 1.56012 1.56462 1.57345 1.58056 1.58262 1.58419 1.59919 1.60415 1.61429 1.61693 1.62403 1.62856 1.63563 1.64439 1.65311 1.65854 1.66243 1.66564 1.67062 1.67843 1.68552 1.70065 1.70454 1.71433 1.71769 1.71894 1.72501 1.73248 1.73620 1.74688 1.75135 1.75915 1.76995 1.77797 1.78984 1.79729 1.80258 1.80747 1.80931 1.82075 1.83031 1.83736 1.84336 1.85135 1.86878 1.87385 1.88417 1.89232 1.90340 1.90911 1.92127 1.92740 1.93047 1.93557 1.94380 1.94958 1.95874 1.96820 1.97452 1.97486 1.98219 1.99274 1.99450 1.99877 2.01005 2.01108 2.02229 2.03006 2.03266 2.03807 2.04367 2.04740 2.05421 2.07478 2.07733 2.07946 2.08527 2.08828 2.09268 2.09655 2.10672 2.11353 2.11504 2.12434 2.13624 2.16717 2.17835 2.19156 2.19440 2.20331 2.21110 2.22741 2.23613 2.25099 2.25613 2.25915 2.28655 2.31738 2.32821 2.33772 2.33933 2.34768 2.37009 2.38174 2.39956 2.40687 2.40919 2.43135 2.44444 2.44887 2.45819 2.46923 2.47887 2.49564 2.50185 2.50239 2.51160 2.52341 2.54398 2.54621 2.59131 2.60433 2.61033 2.62422 2.62640 2.63501 2.64658 2.65133 2.66083 2.67490 2.67767 2.69512 2.70345 2.70732 2.71684 2.72272 2.72829 2.73800 2.74671 2.75346 2.75508 2.76130 2.77227 2.77529 2.78169 2.78410 2.78525 2.79717 2.80162 2.80479 2.81323 2.82162 2.82689 2.83955 2.84518 2.85565 2.86273 2.86943 2.87495 2.88898 2.89862 2.90591 2.91120 2.92976 2.93475 2.94211 2.94447 2.96026 2.97271 2.98370 2.98766 2.99737 3.00720 3.01772 3.03028 3.04132 3.06551 3.07348 3.08271 3.10142 3.10404 3.11066 3.11669 3.13813 3.14502 3.16033 3.16756 3.17890 3.19481 3.20192 3.20731 3.23704 3.25372 3.25716 3.27633 3.32861 3.34842 3.36276 3.37897 3.38759 3.39545 3.40459 3.43077 3.45598 3.52540 3.54214 3.55130 3.56592 3.58477 3.61180 3.64061 3.64840 3.68868 3.69917 3.70965 3.72126 3.74813 3.78024 3.80570 3.82140 3.83327 3.89271 3.94329 3.97085 3.99161 4.01475 4.02517 4.03584 4.07272 4.10228 4.13705 4.14279 4.14625 4.15246 4.16545 4.17115 4.18128 4.18180 4.19972 4.20472 4.22163 4.25171 4.25770 4.27261 4.29235 4.32484 4.40318 4.52053 4.54253 4.54891 4.57997 4.63894 4.84039 4.84805 5.11663 5.13857 5.14877 5.24202 5.41222 5.43382 5.64785 5.88199 5.89500 6.78954 6.80230 7.58414 7.59741 7.63024 7.65518 7.72774 7.75481 23.54367 23.59298 23.62236 23.76418 23.78131 23.85952 23.88538 23.93885 23.95009 23.95511 23.96339 23.97542 23.97804 23.99464 24.06255 24.07388 24.08148 24.09787 24.17355 24.18195 24.19466 24.35920 35.88199 48.03851 48.04975 49.91618 49.97908 50.02247 289.77956 289.79085 289.82426 289.85848 289.94314 289.972961020 .858911020 .87307 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 -0.013482 0.073356 0.132516 -0.143384 0.046391 -0.214230 0.464672 0.196744 -0.277149 -0.475402 -0.414892 -0.911687 -0.617593 0.354722 0.580387 1.081958 -0.588257 0.672482 -0.373075 -1.321186 -0.294521 -0.112448 -0.751885 -0.075238 0.056177 -0.085945 0.442987 -0.245804 0.177091 0.173358 0.151241 0.151820 0.158838 0.159204 0.159467 0.126426 0.148113 0.196601 0.169028 0.115147 0.136172 0.134910 0.128929 0.135545 0.128628 0.123120 0.140146 -0.00000 1.5514 1.0398 -2.6980 3.2814 -188.3147 -182.4341 -202.9817 7.0472 9.0166 -6.4567 2.9288 8.8094 -11.7382 7.0472 9.0166 -6.4567 144.1872 36.3561 -4.1269 93.2689 -39.9401 -68.7620 141.1093 -40.6630 20.5952 -5.7543 -8958.5364 -6360.7772 -1839.5440 -10.9076 369.3600 -36.6872 -135.7165 178.1941 -111.2754 -2598.9946 -2083.8358 -1411.4958 -7.5946 70.7605 125.8151 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ01 VALENTIN 2023-05-11T00:00:00.000 0 Wavefunction Deltamethrin-trans/ CONF11 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-6278.7866451 RMSD=4.272e-09 Dipole=-0.54664,0.3930241,1.1015325 Quadrupole=0.3517403,7.2494982,-7.6012385,-5.0263996,7.0538247,5.204255 PG=C01 [X(C22H19Br2N1O3)] 0 -2.1529152622 0.3765911317 -1.8239547437 0 -4.1673580893 0.2765872853 0.688419472 0 2.461350962 1.4597082039 -0.1033685288 0 2.9886605277 1.6725732101 2.0835389588 0 1.9233885988 -3.6331297612 -0.4005830451 0 4.3031361964 1.4597054181 -2.8733800971 0 0.1820420459 3.435285073 0.6158842848 0 -0.2993965624 2.0272945648 0.3267396014 0 0.7893068421 2.2539202302 1.37718235 0 0.9740575244 4.1444703442 -0.467167813 0 -0.6847261085 4.3763132395 1.4338136542 0 -1.621426248 1.5350837965 0.7498917159 0 2.1797351492 1.7767041227 1.195421219 0 -2.4797667618 0.8518603926 -0.0082189764 0 3.7875193929 0.9476819408 -0.3553125342 0 3.8866987776 -0.5381862265 -0.0516697709 0 4.0616532745 1.2404043372 -1.768416541 0 2.818956101 -1.376513347 -0.3684292098 0 5.0470483515 -1.0495770083 0.525521857 0 2.9159850252 -2.7366850637 -0.0826557422 0 5.1401892499 -2.4169183439 0.7797850243 0 4.0773608243 -3.2631437463 0.4832311186 0 0.5868198325 -3.2873739564 -0.2802003337 0 -0.278046965 -3.8062657232 -1.2399500145 0 0.1017803326 -2.5352958622 0.7897679818 0 -1.6461914974 -3.5746095541 -1.1231497488 0 -1.2687095133 -2.3036601229 0.8882049195 0 -2.146524302 -2.8232260799 -0.061370422 0 0.06599341 1.6196520404 -0.606601677 0 0.4960487939 2.1847739715 2.4179391797 0 1.663322175 4.8696081303 -0.0228818722 0 0.2878193653 4.6915043253 -1.1200285516 0 1.5501610153 3.4557611261 -1.0826627883 0 -1.4375991655 4.8455912241 0.7935491827 0 -0.0686906279 5.1686084526 1.8683078545 0 -1.2047316164 3.8741731175 2.2510909175 0 -1.936396741 1.7445276663 1.7665217103 0 4.5064117692 1.4937627289 0.2610396202 0 1.9185374561 -0.9765943483 -0.8165053943 0 5.8652733232 -0.387910827 0.7851164737 0 6.0387081512 -2.8224597709 1.2297046405 0 4.1231945096 -4.3257949486 0.6862626666 0 0.133414868 -4.3876077943 -2.0558803119 0 0.7859398946 -2.1441715615 1.5325884943 0 -2.3211588351 -3.97673896 -1.8699638409 0 -1.6528029723 -1.7147707068 1.7128279641 0 -3.2085361421 -2.630519729 0.0203501432 Gaussian 16 11-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C22H19Br2NO3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=checkguess=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:-2.1529,.3766,-1.824;-4.1674,.2766,.6884;2.4614,1.4597,-.1034;2.9887,1.6726,2.0835;1.9234,-3.6331,-.4006;4.3031,1.4597,-2.8734;.182,3.4353,.6159;-.2994,2.0273,.3267;.7893,2.2539,1.3772;.9741,4.1445,-.4672;-.6847,4.3763,1.4338;-1.6214,1.5351,.7499;2.1797,1.7767,1.1954;-2.4798,.8519,-.0082;3.7875,.9477,-.3553;3.8867,-.5382,-.0517;4.0617,1.2404,-1.7684;2.819,-1.3765,-.3684;5.047,-1.0496,.5255;2.916,-2.7367,-.0827;5.1402,-2.4169,.7798;4.0774,-3.2631,.4832;.5868,-3.2874,-.2802;-.278,-3.8063,-1.24;.1018,-2.5353,.7898;-1.6462,-3.5746,-1.1232;-1.2687,-2.3037,.8882;-2.1465,-2.8232,-.0614;.066,1.6197,-.6066;.496,2.1848,2.4179;1.6633,4.8696,-.0229;.2878,4.6915,-1.12;1.5502,3.4558,-1.0827;-1.4376,4.8456,.7935;-.0687,5.1686,1.8683;-1.2047,3.8742,2.2511;-1.9364,1.7445,1.7665;4.5064,1.4938,.261;1.9185,-.9766,-.8165;5.8653,-.3879,.7851;6.0387,-2.8225,1.2297;4.1232,-4.3258,.6863;.1334,-4.3876,-2.0559;.7859,-2.1442,1.5326;-2.3212,-3.9767,-1.87;-1.6528,-1.7148,1.7128;-3.2085,-2.6305,.0204; oldchk=/home/valentin/Almacen/Insecticides/G3/Deltamethrin-trans/gaussian/gas/C #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-trans/ CONF11 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 3713.0068181140 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 -0.0612358070 0.000000 3.221801 0.000000 5.042322 6.779859 0.000000 6.586644 7.423189 2.259631 0.000000 5.892377 7.319085 5.129789 5.954507 0.000000 6.629859 9.264743 3.326430 5.132661 6.141245 0.000000 4.556364 5.375864 3.100883 3.624675 7.350373 5.749895 0.000000 3.284180 4.261093 2.851118 3.744795 6.124555 5.634379 1.515858 0.000000 4.735854 5.380778 2.370345 2.382029 6.253315 5.571809 1.531002 1.529727 0.000000 5.080920 6.536823 3.090686 4.083504 7.835606 4.907197 1.517641 2.595074 2.647629 0.000000 5.363433 5.430662 4.557117 4.607182 8.620815 7.206753 1.518496 2.625258 2.584673 2.533583 0.000000 2.872154 2.840662 4.171667 4.801085 6.371792 6.945086 2.623208 1.472784 2.592654 3.876425 3.068834 0.000000 5.463406 6.541635 1.366254 1.205801 5.646171 4.600485 2.660363 2.638844 1.481237 3.134354 3.875556 3.834802 0.000000 1.905153 1.914212 4.979275 5.912082 6.297370 7.388261 3.761491 2.499571 3.817322 4.793831 4.209916 1.333520 4.900515 0.000000 6.145878 8.051076 1.443735 2.666766 4.945793 2.620819 4.486743 4.281780 3.700956 4.259992 5.912484 5.551865 2.382650 6.277621 0.000000 6.360405 8.128925 2.454765 3.202038 3.681712 3.482390 5.473444 4.924254 4.408096 5.530225 6.874365 5.939730 3.134913 6.516594 1.519816 0.000000 6.274561 8.641852 2.319795 4.021896 5.494950 1.152107 5.055074 4.901799 4.650834 4.433971 6.528118 6.223030 3.551558 6.785237 1.468911 2.478147 0.000000 5.469135 7.256601 2.870939 3.916360 2.428043 4.064690 5.574549 4.668329 4.510730 5.821912 6.972724 5.426328 3.577291 5.759502 2.517970 1.393988 3.217533 0.000000 7.706716 9.310775 3.657574 3.751597 4.158084 4.289806 6.617435 6.171801 5.455894 6.674790 7.944716 7.155373 4.081435 7.781599 2.520184 1.393227 3.387797 2.422897 0.000000 6.198255 7.736156 4.221000 4.913170 1.374750 5.227047 6.786429 5.762099 5.617831 7.160254 8.115389 6.287229 4.748287 6.480535 3.795850 2.403465 4.468958 1.393251 2.785255 0.000000 8.232407 9.689879 4.794202 4.801332 3.635966 5.392076 7.671921 7.038847 6.411224 7.871681 8.972479 7.831900 5.150098 8.328841 3.799829 2.406697 4.586129 2.790871 1.393896 2.406894 0.000000 7.575428 8.974809 5.026024 5.301656 2.357459 5.798544 7.749842 6.867986 6.484477 8.087428 9.052203 7.454547 5.432151 7.756978 4.303280 2.783499 5.035088 2.422454 2.417015 1.395056 1.390556 0.000000 4.828454 6.020154 5.106851 5.996430 1.385805 6.562801 6.794186 5.422127 5.787388 7.444274 7.955299 5.403105 5.509966 5.158603 5.309032 4.301100 5.898307 2.939661 5.054756 2.401519 4.755464 3.573135 0.000000 4.620875 5.959450 6.043724 7.192679 2.362378 7.168388 7.489717 6.040314 6.686889 8.085738 8.617946 5.856121 6.568202 5.297440 6.317549 5.425630 6.676912 4.031708 6.250829 3.561625 5.947008 4.715285 1.392251 0.000000 4.516003 5.112974 4.724968 5.264417 2.437300 6.857848 5.973652 4.603539 4.873842 6.852739 6.985966 4.420297 4.803727 4.332897 5.198751 4.361430 6.039935 3.172892 5.170383 2.953207 5.039809 4.053266 1.394890 2.424745 0.000000 4.044735 4.946694 6.576946 7.700496 3.642448 7.987624 7.450188 5.941159 6.793752 8.178032 8.407119 5.442230 6.974958 4.640211 7.110971 6.401626 7.495347 5.033763 7.341210 4.753756 7.142575 5.952858 2.404040 1.392525 2.791923 0.000000 3.914253 3.885840 5.390687 5.946802 3.690251 7.704408 5.925735 4.473475 5.024547 6.960275 6.727612 3.857395 5.351217 3.496791 6.138649 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7.748821 3.824643 3.668458 3.206688 2.581200 3.791901 0.000000 6.398455 6.490230 4.903525 4.649299 9.305205 7.439922 2.153100 3.506781 3.077787 2.755110 1.093625 4.106622 4.124707 5.288568 6.134416 7.204091 6.761382 7.495340 8.163314 8.672267 9.265934 9.497506 8.749253 9.500182 7.780903 9.374497 7.631215 8.480004 4.328788 3.086145 2.581834 3.047110 3.776606 1.770129 0.000000 5.453268 4.915457 4.981293 4.739162 8.554303 7.901042 2.188530 2.816686 2.713876 3.494154 1.091097 2.810440 4.119275 3.983035 6.346673 7.119992 7.129375 7.114890 8.142829 8.132043 9.055418 9.053570 7.804156 8.487358 6.702517 8.189307 6.326703 7.147699 3.855388 2.403032 3.793096 3.776266 4.344930 1.767005 1.764277 0.000000 3.848331 2.879990 4.787254 4.935774 6.965162 7.780847 2.944556 2.198340 2.800094 4.384044 2.933201 1.084716 4.155687 2.059566 6.156327 6.513451 6.980439 6.075549 7.623359 6.859033 8.268576 7.930251 5.989635 6.526891 4.839949 6.060333 4.195840 4.924400 3.107551 2.556355 5.091765 4.686575 4.816872 3.288171 3.901668 2.303374 0.000000 7.066959 8.769176 2.077553 2.378455 5.778822 3.141189 4.753483 4.835780 3.954805 4.475943 6.052471 6.147445 2.523202 7.020771 1.093115 2.147242 2.093010 3.388543 2.613583 4.532579 3.995522 4.781382 6.206078 7.296185 5.992799 8.090668 6.940157 7.937374 4.526142 4.605727 4.422680 5.470779 3.793994 6.844676 6.084354 6.499524 6.621113 0.000000 4.407130 6.393230 2.595916 4.071058 2.688902 3.981533 4.952962 3.905072 4.064930 5.219136 6.363532 4.614485 3.420048 4.831320 2.721880 2.156579 3.227098 1.082341 3.404988 2.152059 3.873205 3.402667 2.720441 3.607122 2.882754 4.421652 3.850413 4.528245 3.196322 4.741240 5.905341 5.905820 4.455594 6.910411 6.994342 6.534134 5.379317 3.736424 0.000000 8.466585 10.055078 3.973637 3.769137 5.241735 4.386178 6.851612 6.636752 5.752847 6.784887 8.125339 7.729801 4.293844 8.473848 2.720560 2.153497 3.524909 3.404123 1.083828 3.868859 2.154680 3.399225 6.115869 7.316176 6.150539 8.379656 7.387451 8.416425 6.292761 6.173604 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6.941601 2.495658 4.958803 0.000000 4.139171 3.367181 5.504739 5.758013 4.575560 8.159891 5.576111 4.213787 4.671945 6.781112 6.173842 3.389659 5.210226 3.198979 6.400232 5.931600 7.314857 4.943954 6.836679 5.014169 6.892628 6.061695 3.385432 3.870814 2.145662 3.391432 1.083661 2.149468 4.410486 4.507904 7.573864 7.268525 6.693889 6.627951 7.065019 5.632654 3.471319 7.094949 4.438119 7.690428 7.785867 6.421326 4.953564 2.482809 4.289475 0.000000 3.682188 3.133198 6.992345 7.821675 5.245862 9.029332 6.974573 5.500200 6.456121 7.976983 7.580449 4.517012 7.059595 3.557934 7.866984 7.397662 8.428487 6.168820 8.420763 6.126307 8.385916 7.327944 3.863485 3.399780 3.399892 2.154024 2.150102 1.082443 5.401812 6.531419 8.943645 8.193717 7.804143 7.721806 8.608134 7.162574 4.879395 8.751460 5.451851 9.378069 9.327964 7.554580 4.308913 4.298748 2.484559 2.474547 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:2.3372,-.1952,1.747;4.3167,-.3685,-.7891;-2.0185,1.8291,.2123;-2.4922,2.3582,-1.9328;-2.3541,-3.2838,-.0341;-3.8459,1.8479,2.9917;.5663,3.4552,-.3264;.8005,1.9634,-.1932;-.2292,2.4809,-1.1992;-.0987,4.1696,.8357;1.5839,4.317,-1.0527;2.0216,1.3021,-.6836;-1.6813,2.2294,-1.0498;2.7481,.4072,-.0131;-3.4134,1.5252,.427;-3.762,.1181,-.0296;-3.6402,1.709,1.8666;-2.8535,-.9176,.183;-4.9897,-.1255,-.6415;-3.1787,-2.2037,-.2427;-5.3125,-1.4227,-1.0366;-4.4101,-2.4632,-.8449;-.9778,-3.1585,-.1356;-.2178,-3.9148,.7525;-.3673,-2.3905,-1.1272;1.1703,-3.9071,.6422;1.0231,-2.3851,-1.2193;1.7957,-3.1432,-.3415;.367,1.5271,.697;.0527,2.4735,-2.2454;-.6528,5.0438,.4794;.6675,4.5204,1.533;-.7861,3.5272,1.3833;2.4026,4.5817,-.377;1.1133,5.2436,-1.3932;2.0148,3.8234,-1.9252;2.3722,1.5615,-1.6768;-4.0264,2.2471,-.1188;-1.9003,-.7255,.6583;-5.6826,.6888,-.819;-6.2648,-1.6204,-1.5144;-4.6347,-3.4752,-1.1578;-.7257,-4.5011,1.5084;-.9718,-1.8129,-1.8155;1.7638,-4.4943,1.3334;1.5052,-1.7858,-1.9827;2.8753,-3.1255,-.417; 0.1671884 0.1001919 0.0755276 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= 1.14D-06 NBF= 782 NBsUse= 781 1.00D-06 EigRej= 6.11D-07 NBFU= 781 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= 791 791 791 791 791 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -6278.78664514694 -6278.78664514673 0.000000000213 -6278.78664515 2 6.267871091509e+03 -2.236166861908e+04 6.102065300121e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245379432 LenY= 4244716022 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.2943 288.72 0.0042 0.000 125 127 0.46442 126 127 0.51766 -6278.62883427 2 Singlet-A 4.4043 281.51 0.0099 0.000 125 127 0.46353 126 127 -0.41436 126 128 -0.30878 3 Singlet-A 4.4421 279.11 0.0127 0.000 125 127 0.22199 126 127 -0.22848 126 128 0.60666 4 Singlet-A 4.6715 265.41 0.0064 0.000 126 129 0.70086 5 Singlet-A 4.8524 255.51 0.0875 0.000 125 129 0.10060 126 130 0.67427 6 Singlet-A 5.0282 246.58 0.0221 0.000 124 127 -0.20029 124 128 0.11822 124 130 -0.15319 124 134 -0.15594 126 131 0.39767 126 132 0.41420 7 Singlet-A 5.0790 244.11 0.0487 0.000 124 127 -0.10387 125 128 0.55222 125 129 -0.33522 125 131 0.12989 8 Singlet-A 5.1126 242.51 0.0994 0.000 125 128 0.42006 125 129 0.44522 125 130 0.12051 125 131 -0.17453 125 132 0.12144 9 Singlet-A 5.1210 242.11 0.0075 0.000 123 127 0.18192 124 127 0.62557 126 131 0.17887 10 Singlet-A 5.2022 238.33 0.0100 0.000 123 127 0.12419 123 128 0.12139 124 128 -0.18222 125 129 0.18680 126 131 0.48178 126 132 -0.33022 PT85960.700S 2023-05-11T17:01:39.000 -482.85274 -482.85143 -62.50546 -62.50411 -56.32600 -56.32467 -56.32185 -56.32176 -56.32050 -56.32040 -19.20016 -19.17633 -19.13752 -14.33254 -10.33057 -10.30145 -10.28759 -10.25691 -10.24742 -10.22831 -10.22748 -10.21854 -10.21737 -10.21670 -10.21574 -10.19754 -10.19633 -10.19484 -10.19241 -10.18699 -10.18631 -10.18562 -10.18544 -10.18270 -10.17988 -10.17827 -8.71512 -8.71380 -6.54704 -6.54578 -6.53327 -6.53311 -6.53194 -6.53174 -2.65785 -2.65659 -2.65390 -2.65381 -2.65262 -2.65248 -2.64287 -2.64286 -2.64150 -2.64149 -1.14053 -1.09635 -1.05351 -0.93124 -0.91778 -0.88903 -0.87590 -0.86682 -0.82395 -0.79617 -0.78096 -0.77812 -0.76662 -0.76155 -0.75133 -0.73787 -0.71608 -0.68252 -0.65792 -0.63999 -0.62375 -0.61121 -0.60372 -0.59354 -0.57489 -0.56781 -0.55176 -0.52827 -0.51723 -0.50849 -0.50352 -0.49875 -0.49750 -0.48790 -0.48375 -0.47259 -0.46434 -0.45699 -0.45522 -0.45219 -0.43818 -0.43294 -0.43166 -0.42166 -0.41748 -0.41421 -0.40740 -0.40554 -0.39899 -0.39607 -0.38889 -0.38669 -0.38130 -0.37798 -0.37273 -0.37009 -0.36148 -0.35824 -0.35564 -0.34518 -0.34273 -0.33643 -0.32566 -0.31687 -0.31201 -0.30505 -0.29746 -0.27966 -0.27016 -0.26683 -0.25394 -0.23671 -0.05694 -0.04930 -0.04513 -0.03567 -0.02589 -0.02140 -0.01827 -0.01179 -0.00732 -0.00099 -0.00082 0.00416 0.00776 0.01594 0.01603 0.02080 0.02212 0.02702 0.03245 0.03493 0.03665 0.03985 0.04361 0.04559 0.04709 0.05289 0.05536 0.05816 0.05993 0.06701 0.06748 0.07059 0.07393 0.07555 0.08030 0.08226 0.08373 0.08722 0.08980 0.09221 0.09616 0.09904 0.10029 0.10082 0.10406 0.10707 0.11161 0.11307 0.11438 0.11797 0.11968 0.12111 0.12688 0.13100 0.13170 0.13573 0.13909 0.14031 0.14103 0.14241 0.14538 0.14735 0.14989 0.15181 0.15413 0.15816 0.16038 0.16189 0.16775 0.17031 0.17246 0.17265 0.17679 0.17965 0.18079 0.18427 0.18734 0.18883 0.19116 0.19470 0.19739 0.19795 0.20156 0.20275 0.20440 0.20640 0.20735 0.21063 0.21215 0.21459 0.21530 0.22033 0.22149 0.22241 0.22381 0.22736 0.23128 0.23240 0.23383 0.23520 0.23576 0.23994 0.24110 0.24524 0.24648 0.25025 0.25086 0.25494 0.25596 0.25757 0.26028 0.26107 0.26262 0.26661 0.26989 0.27095 0.27308 0.27670 0.27862 0.28003 0.28119 0.28411 0.28818 0.28901 0.29441 0.29901 0.29905 0.30201 0.30591 0.30615 0.31211 0.31930 0.32005 0.32338 0.32514 0.32585 0.32988 0.33116 0.33771 0.33953 0.34203 0.34737 0.34988 0.35158 0.35403 0.35940 0.36084 0.36527 0.37077 0.37315 0.37673 0.38103 0.38322 0.39218 0.39868 0.40490 0.40823 0.40972 0.41153 0.42111 0.43175 0.43309 0.44172 0.44472 0.45125 0.45483 0.46084 0.47116 0.47464 0.47964 0.48454 0.48893 0.49525 0.50077 0.50875 0.51824 0.52136 0.52342 0.53399 0.54428 0.54549 0.54689 0.55390 0.55447 0.55967 0.56189 0.56425 0.57033 0.57259 0.57852 0.58207 0.58759 0.59170 0.59452 0.59761 0.59978 0.60792 0.61038 0.62025 0.62381 0.62568 0.62945 0.63727 0.64268 0.64494 0.64716 0.65246 0.65618 0.65810 0.66174 0.66432 0.66866 0.67204 0.67410 0.67707 0.68271 0.68563 0.68929 0.69099 0.69496 0.69779 0.69806 0.70523 0.70887 0.71085 0.71478 0.71770 0.72150 0.72557 0.72982 0.73518 0.74137 0.74278 0.75069 0.75075 0.75714 0.75733 0.76305 0.76835 0.77466 0.77702 0.78469 0.78689 0.79175 0.79725 0.79919 0.80560 0.81169 0.81256 0.81594 0.82206 0.82761 0.82833 0.83555 0.83944 0.84659 0.84973 0.85575 0.86068 0.86472 0.86967 0.87522 0.88890 0.89831 0.90885 0.91433 0.91503 0.92516 0.93263 0.93607 0.93706 0.94040 0.95026 0.95786 0.96321 0.96745 0.97585 0.98269 0.98854 0.99135 0.99242 1.00613 1.01378 1.01472 1.02537 1.02690 1.03619 1.03973 1.04340 1.05293 1.05695 1.06417 1.06932 1.08136 1.08648 1.09053 1.09632 1.09772 1.10721 1.11404 1.12059 1.13222 1.13816 1.14329 1.15179 1.16480 1.18357 1.18415 1.18868 1.19621 1.20936 1.24179 1.25127 1.27196 1.29117 1.29678 1.29982 1.31419 1.31881 1.33420 1.34062 1.35144 1.35912 1.36154 1.36344 1.37979 1.38877 1.39877 1.40611 1.42021 1.42988 1.44373 1.45113 1.45939 1.47104 1.47676 1.48550 1.49392 1.49712 1.50490 1.50793 1.51298 1.51918 1.52650 1.54354 1.54571 1.55117 1.55744 1.56012 1.56462 1.57345 1.58056 1.58262 1.58419 1.59919 1.60415 1.61429 1.61693 1.62403 1.62856 1.63563 1.64439 1.65311 1.65854 1.66243 1.66564 1.67062 1.67843 1.68552 1.70065 1.70454 1.71433 1.71769 1.71894 1.72501 1.73248 1.73620 1.74688 1.75135 1.75915 1.76995 1.77797 1.78984 1.79729 1.80258 1.80747 1.80931 1.82075 1.83031 1.83736 1.84336 1.85135 1.86878 1.87385 1.88417 1.89232 1.90340 1.90911 1.92127 1.92740 1.93047 1.93557 1.94380 1.94958 1.95874 1.96820 1.97452 1.97486 1.98219 1.99274 1.99450 1.99877 2.01005 2.01108 2.02229 2.03006 2.03266 2.03807 2.04367 2.04740 2.05421 2.07478 2.07733 2.07946 2.08527 2.08828 2.09268 2.09655 2.10672 2.11353 2.11504 2.12434 2.13624 2.16717 2.17835 2.19156 2.19440 2.20331 2.21110 2.22741 2.23613 2.25099 2.25613 2.25915 2.28655 2.31738 2.32821 2.33772 2.33933 2.34768 2.37009 2.38174 2.39956 2.40687 2.40919 2.43135 2.44444 2.44887 2.45819 2.46923 2.47887 2.49564 2.50185 2.50239 2.51160 2.52341 2.54398 2.54621 2.59131 2.60433 2.61033 2.62422 2.62640 2.63501 2.64658 2.65133 2.66083 2.67490 2.67767 2.69512 2.70345 2.70732 2.71684 2.72272 2.72829 2.73800 2.74671 2.75346 2.75508 2.76130 2.77227 2.77529 2.78169 2.78410 2.78525 2.79717 2.80162 2.80479 2.81323 2.82162 2.82689 2.83955 2.84518 2.85565 2.86273 2.86943 2.87495 2.88898 2.89862 2.90591 2.91120 2.92976 2.93475 2.94211 2.94447 2.96026 2.97271 2.98370 2.98766 2.99737 3.00720 3.01772 3.03028 3.04132 3.06551 3.07348 3.08271 3.10142 3.10404 3.11066 3.11669 3.13813 3.14502 3.16033 3.16756 3.17890 3.19481 3.20192 3.20731 3.23704 3.25372 3.25716 3.27633 3.32861 3.34842 3.36276 3.37897 3.38759 3.39545 3.40459 3.43077 3.45598 3.52540 3.54214 3.55130 3.56592 3.58477 3.61180 3.64061 3.64840 3.68868 3.69917 3.70965 3.72126 3.74813 3.78024 3.80570 3.82140 3.83327 3.89271 3.94329 3.97085 3.99161 4.01475 4.02517 4.03584 4.07272 4.10228 4.13705 4.14279 4.14625 4.15246 4.16545 4.17115 4.18128 4.18180 4.19972 4.20472 4.22163 4.25171 4.25770 4.27261 4.29235 4.32484 4.40318 4.52053 4.54253 4.54891 4.57997 4.63894 4.84039 4.84805 5.11663 5.13857 5.14877 5.24202 5.41222 5.43382 5.64785 5.88199 5.89500 6.78954 6.80230 7.58414 7.59741 7.63024 7.65518 7.72774 7.75481 23.54367 23.59298 23.62236 23.76418 23.78131 23.85952 23.88538 23.93885 23.95009 23.95511 23.96339 23.97542 23.97804 23.99464 24.06255 24.07388 24.08148 24.09787 24.17355 24.18195 24.19466 24.35920 35.88199 48.03851 48.04975 49.91618 49.97908 50.02247 289.77956 289.79085 289.82426 289.85848 289.94314 289.972961020 .858911020 .87307 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 -0.013482 0.073356 0.132516 -0.143384 0.046391 -0.214230 0.464672 0.196744 -0.277149 -0.475402 -0.414892 -0.911687 -0.617593 0.354722 0.580387 1.081958 -0.588257 0.672482 -0.373075 -1.321186 -0.294520 -0.112448 -0.751885 -0.075238 0.056177 -0.085945 0.442987 -0.245804 0.177091 0.173358 0.151241 0.151820 0.158838 0.159204 0.159467 0.126426 0.148113 0.196601 0.169028 0.115147 0.136172 0.134910 0.128929 0.135545 0.128628 0.123120 0.140146 -0.00000 1.5514 1.0398 -2.6980 3.2814 -188.3147 -182.4341 -202.9817 7.0472 9.0166 -6.4567 2.9288 8.8094 -11.7382 7.0472 9.0166 -6.4567 144.1872 36.3561 -4.1269 93.2689 -39.9402 -68.7620 141.1093 -40.6630 20.5952 -5.7543 -8958.5362 -6360.7773 -1839.5440 -10.9076 369.3600 -36.6872 -135.7165 178.1940 -111.2754 -2598.9946 -2083.8357 -1411.4958 -7.5946 70.7605 125.8151 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ01 VALENTIN 2023-05-11T00:00:00.000 0 Electronic spectrum Deltamethrin-trans/ CONF11 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-6278.7866451 RMSD=1.639e-09 PG=C01 [X(C22H19Br2N1O3)] 0 -2.1529152622 0.3765911317 -1.8239547437 0 -4.1673580893 0.2765872853 0.688419472 0 2.461350962 1.4597082039 -0.1033685288 0 2.9886605277 1.6725732101 2.0835389588 0 1.9233885988 -3.6331297612 -0.4005830451 0 4.3031361964 1.4597054181 -2.8733800971 0 0.1820420459 3.435285073 0.6158842848 0 -0.2993965624 2.0272945648 0.3267396014 0 0.7893068421 2.2539202302 1.37718235 0 0.9740575244 4.1444703442 -0.467167813 0 -0.6847261085 4.3763132395 1.4338136542 0 -1.621426248 1.5350837965 0.7498917159 0 2.1797351492 1.7767041227 1.195421219 0 -2.4797667618 0.8518603926 -0.0082189764 0 3.7875193929 0.9476819408 -0.3553125342 0 3.8866987776 -0.5381862265 -0.0516697709 0 4.0616532745 1.2404043372 -1.768416541 0 2.818956101 -1.376513347 -0.3684292098 0 5.0470483515 -1.0495770083 0.525521857 0 2.9159850252 -2.7366850637 -0.0826557422 0 5.1401892499 -2.4169183439 0.7797850243 0 4.0773608243 -3.2631437463 0.4832311186 0 0.5868198325 -3.2873739564 -0.2802003337 0 -0.278046965 -3.8062657232 -1.2399500145 0 0.1017803326 -2.5352958622 0.7897679818 0 -1.6461914974 -3.5746095541 -1.1231497488 0 -1.2687095133 -2.3036601229 0.8882049195 0 -2.146524302 -2.8232260799 -0.061370422 0 0.06599341 1.6196520404 -0.606601677 0 0.4960487939 2.1847739715 2.4179391797 0 1.663322175 4.8696081303 -0.0228818722 0 0.2878193653 4.6915043253 -1.1200285516 0 1.5501610153 3.4557611261 -1.0826627883 0 -1.4375991655 4.8455912241 0.7935491827 0 -0.0686906279 5.1686084526 1.8683078545 0 -1.2047316164 3.8741731175 2.2510909175 0 -1.936396741 1.7445276663 1.7665217103 0 4.5064117692 1.4937627289 0.2610396202 0 1.9185374561 -0.9765943483 -0.8165053943 0 5.8652733232 -0.387910827 0.7851164737 0 6.0387081512 -2.8224597709 1.2297046405 0 4.1231945096 -4.3257949486 0.6862626666 0 0.133414868 -4.3876077943 -2.0558803119 0 0.7859398946 -2.1441715615 1.5325884943 0 -2.3211588351 -3.97673896 -1.8699638409 0 -1.6528029723 -1.7147707068 1.7128279641 0 -3.2085361421 -2.630519729 0.0203501432 Gaussian 16 11-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C22H19Br2NO3)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=checkguess=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:-2.1529,.3766,-1.824;-4.1674,.2766,.6884;2.4614,1.4597,-.1034;2.9887,1.6726,2.0835;1.9234,-3.6331,-.4006;4.3031,1.4597,-2.8734;.182,3.4353,.6159;-.2994,2.0273,.3267;.7893,2.2539,1.3772;.9741,4.1445,-.4672;-.6847,4.3763,1.4338;-1.6214,1.5351,.7499;2.1797,1.7767,1.1954;-2.4798,.8519,-.0082;3.7875,.9477,-.3553;3.8867,-.5382,-.0517;4.0617,1.2404,-1.7684;2.819,-1.3765,-.3684;5.047,-1.0496,.5255;2.916,-2.7367,-.0827;5.1402,-2.4169,.7798;4.0774,-3.2631,.4832;.5868,-3.2874,-.2802;-.278,-3.8063,-1.24;.1018,-2.5353,.7898;-1.6462,-3.5746,-1.1232;-1.2687,-2.3037,.8882;-2.1465,-2.8232,-.0614;.066,1.6197,-.6066;.496,2.1848,2.4179;1.6633,4.8696,-.0229;.2878,4.6915,-1.12;1.5502,3.4558,-1.0827;-1.4376,4.8456,.7935;-.0687,5.1686,1.8683;-1.2047,3.8742,2.2511;-1.9364,1.7445,1.7665;4.5064,1.4938,.261;1.9185,-.9766,-.8165;5.8653,-.3879,.7851;6.0387,-2.8225,1.2297;4.1232,-4.3258,.6863;.1334,-4.3876,-2.0559;.7859,-2.1442,1.5326;-2.3212,-3.9767,-1.87;-1.6528,-1.7148,1.7128;-3.2085,-2.6305,.0204; oldchk=/home/valentin/Almacen/Insecticides/G3/Deltamethrin-trans/gaussian/gas/C #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-trans/ CONF11 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 3713.0068181140 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 -0.0612358070 0.000000 3.221801 0.000000 5.042322 6.779859 0.000000 6.586644 7.423189 2.259631 0.000000 5.892377 7.319085 5.129789 5.954507 0.000000 6.629859 9.264743 3.326430 5.132661 6.141245 0.000000 4.556364 5.375864 3.100883 3.624675 7.350373 5.749895 0.000000 3.284180 4.261093 2.851118 3.744795 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8.990422 6.941601 2.495658 4.958803 0.000000 4.139171 3.367181 5.504739 5.758013 4.575560 8.159891 5.576111 4.213787 4.671945 6.781112 6.173842 3.389659 5.210226 3.198979 6.400232 5.931600 7.314857 4.943954 6.836679 5.014169 6.892628 6.061695 3.385432 3.870814 2.145662 3.391432 1.083661 2.149468 4.410486 4.507904 7.573864 7.268525 6.693889 6.627951 7.065019 5.632654 3.471319 7.094949 4.438119 7.690428 7.785867 6.421326 4.953564 2.482809 4.289475 0.000000 3.682188 3.133198 6.992345 7.821675 5.245862 9.029332 6.974573 5.500200 6.456121 7.976983 7.580449 4.517012 7.059595 3.557934 7.866984 7.397662 8.428487 6.168820 8.420763 6.126307 8.385916 7.327944 3.863485 3.399780 3.399892 2.154024 2.150102 1.082443 5.401812 6.531419 8.943645 8.193717 7.804143 7.721806 8.608134 7.162574 4.879395 8.751460 5.451851 9.378069 9.327964 7.554580 4.308913 4.298748 2.484559 2.474547 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:2.3372,-.1952,1.747;4.3167,-.3685,-.7891;-2.0185,1.8291,.2123;-2.4922,2.3582,-1.9328;-2.3541,-3.2838,-.0341;-3.8459,1.8479,2.9917;.5663,3.4552,-.3264;.8005,1.9634,-.1932;-.2292,2.4809,-1.1992;-.0987,4.1696,.8357;1.5839,4.317,-1.0527;2.0216,1.3021,-.6836;-1.6813,2.2294,-1.0498;2.7481,.4072,-.0131;-3.4134,1.5252,.427;-3.762,.1181,-.0296;-3.6402,1.709,1.8666;-2.8535,-.9176,.183;-4.9897,-.1255,-.6415;-3.1787,-2.2037,-.2427;-5.3125,-1.4227,-1.0366;-4.4101,-2.4632,-.8449;-.9778,-3.1585,-.1356;-.2178,-3.9148,.7525;-.3673,-2.3905,-1.1272;1.1703,-3.9071,.6422;1.0231,-2.3851,-1.2193;1.7957,-3.1432,-.3415;.367,1.5271,.697;.0527,2.4735,-2.2454;-.6528,5.0438,.4794;.6675,4.5204,1.533;-.7861,3.5272,1.3833;2.4026,4.5817,-.377;1.1133,5.2436,-1.3932;2.0148,3.8234,-1.9252;2.3722,1.5615,-1.6768;-4.0264,2.2471,-.1188;-1.9003,-.7255,.6583;-5.6826,.6888,-.819;-6.2648,-1.6204,-1.5144;-4.6347,-3.4752,-1.1578;-.7257,-4.5011,1.5084;-.9718,-1.8129,-1.8155;1.7638,-4.4943,1.3334;1.5052,-1.7858,-1.9827;2.8753,-3.1255,-.417; 0.1671884 0.1001919 0.0755276 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= 1.03D-06 NBF= 1315 NBsUse= 1312 1.00D-06 EigRej= 7.22D-07 NBFU= 1312 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= 1439 1439 1439 1439 1439 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -6278.79189032107 -6278.87269954560 -0.080809224528 -6278.87250707907 0.000192466530 -6278.87308118573 -0.000574106663 -6278.87314700264 -0.000065816912 -6278.87315550135 -0.000008498708 -6278.87315726664 -0.000001765293 -6278.87315744338 -0.000000176737 -6278.87315746494 -0.000000021557 -6278.87315746703 -0.000000002095 -6278.87315746585 0.000000001177 -6278.87315746689 -0.000000001031 -6278.87315746679 0.000000000098 -6278.87315747 13 6.267563876463e+03 -2.236188249896e+04 6.102499882722e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4242261460 LenY= 4240048804 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT78751.600S 2023-05-11T17:56:22.000 -482.85029 -482.84932 -62.50317 -62.50214 -56.32350 -56.32248 -56.31954 -56.31945 -56.31853 -56.31841 -19.19921 -19.17645 -19.13556 -14.33014 -10.32710 -10.29871 -10.28577 -10.25498 -10.24591 -10.22712 -10.22554 -10.21670 -10.21582 -10.21474 -10.21400 -10.19598 -10.19464 -10.19301 -10.19073 -10.18556 -10.18507 -10.18438 -10.18431 -10.18148 -10.17869 -10.17704 -8.71421 -8.71314 -6.54498 -6.54393 -6.53292 -6.53271 -6.53187 -6.53157 -2.65602 -2.65499 -2.65255 -2.65240 -2.65151 -2.65131 -2.64273 -2.64273 -2.64163 -2.64162 -1.13637 -1.09366 -1.04938 -0.92725 -0.91566 -0.88680 -0.87312 -0.86513 -0.82140 -0.79440 -0.77903 -0.77658 -0.76474 -0.76024 -0.74973 -0.73610 -0.71534 -0.68064 -0.65603 -0.63820 -0.62244 -0.60925 -0.60218 -0.59172 -0.57325 -0.56620 -0.54987 -0.52689 -0.51601 -0.50700 -0.50194 -0.49736 -0.49592 -0.48650 -0.48253 -0.47105 -0.46274 -0.45592 -0.45420 -0.45072 -0.43712 -0.43206 -0.43016 -0.42121 -0.41683 -0.41336 -0.40650 -0.40509 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0.22297 0.22412 0.22605 0.22648 0.22828 0.23123 0.23286 0.23608 0.23818 0.24117 0.24223 0.24419 0.24746 0.24864 0.24924 0.25197 0.25419 0.25450 0.25940 0.26188 0.26330 0.26633 0.26750 0.27049 0.27387 0.27564 0.27767 0.27876 0.28044 0.28258 0.28752 0.28845 0.29139 0.29369 0.29519 0.30039 0.30379 0.30552 0.30931 0.31005 0.31186 0.31508 0.31895 0.31992 0.32472 0.32509 0.32633 0.32906 0.33089 0.33521 0.33693 0.34008 0.34380 0.34470 0.34602 0.34958 0.35223 0.35510 0.35896 0.36055 0.36396 0.37032 0.37514 0.37652 0.37801 0.38389 0.38463 0.38838 0.39135 0.39331 0.39786 0.40002 0.40391 0.40622 0.40870 0.41289 0.41762 0.42126 0.42389 0.42983 0.43382 0.43440 0.43676 0.43803 0.44084 0.44445 0.45029 0.45367 0.45664 0.46078 0.46205 0.46496 0.46984 0.47328 0.47560 0.47950 0.48261 0.48469 0.48603 0.49229 0.49407 0.49653 0.50178 0.50331 0.50871 0.51336 0.51574 0.52070 0.52202 0.52264 0.52912 0.53129 0.53435 0.53703 0.53813 0.53913 0.54039 0.54797 0.54945 0.55153 0.55503 0.55915 0.56191 0.56295 0.56563 0.57030 0.57272 0.57475 0.57675 0.57800 0.57995 0.58227 0.58568 0.58821 0.59117 0.59581 0.59880 0.60214 0.60509 0.60598 0.60875 0.61239 0.61355 0.61865 0.62126 0.62215 0.62739 0.62887 0.63342 0.63403 0.63765 0.64227 0.64529 0.64797 0.65037 0.65342 0.65754 0.66243 0.66498 0.66716 0.67002 0.67283 0.67549 0.67961 0.67988 0.68776 0.69558 0.69640 0.69930 0.70186 0.70302 0.70583 0.71146 0.71756 0.71889 0.72178 0.72505 0.72682 0.73102 0.73501 0.73761 0.73978 0.74178 0.75102 0.75657 0.75783 0.75998 0.76024 0.76598 0.77229 0.77554 0.77886 0.78498 0.78829 0.79526 0.79799 0.79957 0.80373 0.80956 0.81162 0.81390 0.82171 0.82596 0.82621 0.82724 0.82966 0.83434 0.84074 0.84523 0.85072 0.85399 0.85785 0.86656 0.86878 0.87522 0.88055 0.88265 0.88854 0.89800 0.89898 0.90027 0.90686 0.90801 0.91097 0.91592 0.92345 0.92624 0.92880 0.94113 0.94663 0.95361 0.95415 0.95829 0.95932 0.96530 0.96832 0.97147 0.97654 0.98367 0.98494 0.98729 0.99409 0.99897 1.00555 1.00890 1.01460 1.01748 1.02147 1.02624 1.03511 1.03713 1.04215 1.04735 1.04907 1.05639 1.06203 1.06540 1.06734 1.06997 1.07285 1.07823 1.08425 1.09081 1.09141 1.09528 1.09694 1.10165 1.10477 1.11069 1.11321 1.12133 1.12249 1.12914 1.13267 1.13645 1.14311 1.14613 1.14921 1.15214 1.15381 1.15765 1.15852 1.16661 1.17241 1.17328 1.17773 1.18307 1.18543 1.18702 1.19300 1.19755 1.20178 1.20339 1.20685 1.21014 1.21486 1.21718 1.22146 1.22459 1.22782 1.23269 1.23505 1.24177 1.24405 1.25226 1.25263 1.25732 1.25808 1.26484 1.27007 1.27172 1.27416 1.27539 1.27784 1.28674 1.29301 1.29555 1.30139 1.30470 1.30921 1.31534 1.31732 1.31995 1.32538 1.32899 1.33313 1.33530 1.33790 1.34269 1.34508 1.35185 1.35541 1.35945 1.36323 1.36834 1.37057 1.37587 1.37911 1.38458 1.38634 1.38923 1.39092 1.39436 1.39660 1.39936 1.40033 1.40436 1.40966 1.41212 1.42094 1.42202 1.42363 1.42923 1.43310 1.43494 1.43792 1.43882 1.44507 1.44952 1.45158 1.45674 1.46102 1.47080 1.47346 1.48222 1.48432 1.48644 1.49045 1.49464 1.50202 1.50927 1.51082 1.51177 1.51661 1.51743 1.52515 1.52874 1.53390 1.53829 1.54079 1.54841 1.55324 1.56245 1.56552 1.56988 1.57122 1.57374 1.57696 1.58450 1.58590 1.60067 1.60230 1.60848 1.61087 1.61817 1.62324 1.62464 1.63231 1.63405 1.63759 1.64052 1.64504 1.65340 1.65746 1.66063 1.66331 1.66534 1.66952 1.68130 1.68241 1.69046 1.69389 1.69629 1.70742 1.71298 1.72005 1.73182 1.73517 1.73866 1.74552 1.75244 1.76552 1.76601 1.77766 1.77906 1.78540 1.78846 1.79210 1.79951 1.80139 1.80794 1.81104 1.82016 1.82859 1.83840 1.84337 1.84789 1.85342 1.85999 1.86552 1.86952 1.87145 1.87660 1.88399 1.88690 1.90608 1.90972 1.91689 1.92816 1.93259 1.93463 1.95116 1.95713 1.95954 1.96688 1.97061 1.97594 1.98490 1.99460 1.99850 2.00983 2.01851 2.02389 2.03486 2.03947 2.04438 2.04737 2.05655 2.06313 2.07358 2.07726 2.08713 2.10018 2.10374 2.10809 2.11845 2.12500 2.12856 2.13470 2.14119 2.14892 2.15590 2.15856 2.16599 2.17294 2.18240 2.19436 2.20084 2.21171 2.21629 2.21923 2.23625 2.24370 2.24619 2.25227 2.26195 2.26732 2.28276 2.28793 2.30416 2.30840 2.31794 2.32408 2.33451 2.35367 2.35692 2.36248 2.38009 2.38416 2.39234 2.40111 2.40840 2.42454 2.42883 2.43374 2.43588 2.43996 2.44690 2.46009 2.46599 2.47752 2.48789 2.49499 2.50238 2.50999 2.51827 2.53048 2.53390 2.54486 2.54855 2.58517 2.61466 2.62760 2.63690 2.64491 2.65018 2.66426 2.67472 2.69424 2.70571 2.72329 2.72539 2.73286 2.74908 2.76577 2.77752 2.78029 2.78884 2.79509 2.80087 2.80944 2.81043 2.81437 2.81626 2.82400 2.83001 2.83792 2.84296 2.84528 2.86117 2.86488 2.87283 2.87897 2.88592 2.88625 2.89150 2.89607 2.90086 2.90406 2.90746 2.91590 2.91903 2.92498 2.93103 2.93465 2.93839 2.94312 2.95011 2.95381 2.96122 2.96349 2.96636 2.96949 2.97707 2.98631 2.98872 2.99788 2.99899 3.00693 3.01313 3.01968 3.02702 3.03587 3.03799 3.04355 3.05109 3.05373 3.07872 3.07954 3.08336 3.08920 3.09132 3.10483 3.10543 3.11353 3.11762 3.11935 3.12885 3.14203 3.14812 3.14976 3.16256 3.16997 3.17803 3.18264 3.18362 3.19710 3.19829 3.20570 3.21158 3.21506 3.22010 3.22556 3.22841 3.23507 3.23988 3.24304 3.25483 3.25858 3.26037 3.26980 3.27514 3.27818 3.28703 3.29614 3.29726 3.30160 3.30424 3.31097 3.31947 3.32734 3.33383 3.34252 3.34591 3.35293 3.35549 3.36233 3.37586 3.37724 3.38691 3.39040 3.39542 3.39711 3.40369 3.41166 3.41571 3.42167 3.43185 3.43705 3.44839 3.45136 3.45409 3.45875 3.47505 3.48191 3.48449 3.48708 3.49385 3.50166 3.51295 3.51682 3.51895 3.52414 3.53321 3.53642 3.54203 3.55057 3.55482 3.56213 3.57037 3.58185 3.58910 3.59334 3.59637 3.60222 3.60517 3.61871 3.62110 3.62363 3.62817 3.63765 3.64655 3.65943 3.66589 3.66939 3.67066 3.67720 3.67930 3.68727 3.69011 3.69369 3.69561 3.70377 3.71035 3.72455 3.72972 3.73617 3.74451 3.74977 3.75361 3.75748 3.76464 3.77747 3.78665 3.79776 3.80494 3.81078 3.81321 3.82948 3.83260 3.83383 3.83811 3.85972 3.86094 3.87938 3.88796 3.89790 3.91436 3.91999 3.92426 3.94241 3.96155 3.97066 3.97459 3.99615 4.00178 4.01175 4.02965 4.04440 4.04761 4.06545 4.07806 4.10566 4.11430 4.13332 4.15759 4.16407 4.17870 4.18217 4.18991 4.20348 4.21617 4.21687 4.22634 4.23507 4.23692 4.25187 4.25405 4.26903 4.27262 4.28106 4.29099 4.29512 4.29780 4.31437 4.32406 4.33022 4.33372 4.33687 4.34557 4.34782 4.35292 4.35731 4.36072 4.36148 4.36935 4.37916 4.38214 4.38628 4.39027 4.39796 4.40452 4.40660 4.42088 4.42438 4.43091 4.45050 4.45407 4.46000 4.46088 4.47280 4.48057 4.48588 4.48819 4.50683 4.50922 4.51389 4.51792 4.52924 4.53171 4.54778 4.55245 4.55383 4.56084 4.56905 4.57615 4.57855 4.59181 4.59988 4.61281 4.62193 4.62730 4.63364 4.64746 4.65858 4.69126 4.69569 4.69958 4.72207 4.73590 4.74158 4.75718 4.76751 4.77700 4.78557 4.80600 4.81524 4.82189 4.85137 4.86030 4.86427 4.88570 4.91514 4.93182 4.96660 4.98066 4.98236 4.99163 5.01570 5.08131 5.09069 5.12973 5.15056 5.18288 5.21498 5.22684 5.23845 5.25469 5.30074 5.30968 5.34825 5.35518 5.40066 5.42293 5.44254 5.45247 5.47459 5.47960 5.50906 5.53086 5.54492 5.55713 5.58762 5.59268 5.62997 5.63251 5.66320 5.68135 5.70100 5.70763 5.73990 5.76281 5.77630 5.78369 5.79099 5.79717 5.81044 5.82901 5.85389 5.86536 5.87911 5.88692 5.91473 5.93589 5.94006 5.94687 5.97306 5.97801 5.99321 5.99924 6.03825 6.09964 6.13845 6.19280 6.21219 6.29380 6.35510 6.48134 6.52692 6.59944 6.64922 6.69414 6.76843 6.89134 6.91267 6.92385 6.98633 7.04945 7.05864 7.07331 7.08400 7.09597 7.10364 7.12900 7.13628 7.15052 7.16739 7.17557 7.18623 7.19310 7.21289 7.21829 7.22930 7.23978 7.25350 7.25666 7.27063 7.28208 7.28330 7.29942 7.31056 7.31826 7.32595 7.32906 7.33898 7.34408 7.35311 7.36314 7.36655 7.38023 7.40623 7.43129 7.43389 7.44243 7.45016 7.45325 7.46159 7.47141 7.47246 7.48503 7.49631 7.50459 7.53304 7.54253 7.56343 7.56920 7.59175 7.61397 7.62152 7.63020 7.63497 7.64105 7.66378 7.68317 7.68628 7.69038 7.69239 7.70670 7.71280 7.72363 7.73511 7.74119 7.76028 7.78304 7.81051 7.86242 7.86491 7.87982 7.89758 7.91099 7.91949 7.94094 7.94460 7.94686 7.95182 7.96753 7.97589 7.97905 8.00234 8.00635 8.02399 8.02631 8.05259 8.08707 8.09620 8.10250 8.11142 8.12984 8.15977 8.19864 8.20734 8.24850 8.26668 8.28123 8.29433 8.29949 8.30847 8.32376 8.36575 8.40615 8.45747 8.46012 8.48474 8.49576 8.58076 8.59051 8.59857 8.68817 8.72014 8.72300 8.73961 8.74807 8.77245 8.79491 8.81349 8.83453 8.85531 8.88305 8.91411 8.98332 9.02382 9.10834 9.37793 9.39714 10.20385 10.20794 10.89565 10.90654 11.18907 14.41295 14.45284 14.47116 14.48014 14.48398 14.49781 14.58049 14.62238 14.69349 14.81440 14.96092 15.09302 15.10250 15.10990 15.23018 23.98380 24.07364 24.10149 24.31947 24.42896 24.55597 24.60832 24.64656 24.73174 24.96793 24.96906 24.97815 24.98763 25.14831 25.26602 25.37902 25.38971 25.40503 25.41084 25.69584 25.79756 25.80978 37.02023 48.19962 48.25733 50.23829 50.29167 50.51798 289.87014 289.91427 289.93722 289.99550 290.25526 290.438391021 .05819 1021.13066 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 -0.000609 -0.028317 -0.354046 -0.692929 -0.772393 -1.095406 0.168068 0.352997 -0.366795 -0.475015 -0.452071 -0.944955 0.398203 0.509416 0.750214 1.049031 0.692260 -0.547161 -0.758847 0.491068 -0.053487 -0.465439 0.401680 -0.224074 -0.434798 -0.150257 0.434617 -0.275098 0.168723 0.141530 0.150281 0.146110 0.187444 0.150697 0.147112 0.148296 0.160286 0.166403 0.177296 0.135859 0.138451 0.146881 0.142918 0.154550 0.134126 0.112395 0.134783 -0.00000 1.5673 0.9424 -2.6705 3.2366 -188.4696 -181.7802 -202.7345 7.5403 9.1499 -6.3606 2.5252 9.2146 -11.7397 7.5403 9.1499 -6.3606 146.5129 34.1120 -5.0362 92.0301 -39.7169 -66.4608 140.0065 -40.2426 19.8057 -4.8666 -8971.7186 -6345.0915 -1838.4191 -3.8316 369.2482 -31.7351 -132.0901 178.7974 -110.4420 -2596.2137 -2080.6446 -1409.7147 -11.6073 69.7569 125.0174 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ01 VALENTIN 2023-05-11T00:00:00.000 0 Single Point Deltamethrin-trans/ CONF11 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-6278.8731575 RMSD=2.428e-09 Dipole=-0.5591387,0.3576757,1.0867163 Quadrupole=-0.05568,7.6702577,-7.6145777,-5.2775309,7.1077843,5.1580558 PG=C01 [X(C22H19Br2N1O3)] 0 -2.1529152622 0.3765911317 -1.8239547437 0 -4.1673580893 0.2765872853 0.688419472 0 2.461350962 1.4597082039 -0.1033685288 0 2.9886605277 1.6725732101 2.0835389588 0 1.9233885988 -3.6331297612 -0.4005830451 0 4.3031361964 1.4597054181 -2.8733800971 0 0.1820420459 3.435285073 0.6158842848 0 -0.2993965624 2.0272945648 0.3267396014 0 0.7893068421 2.2539202302 1.37718235 0 0.9740575244 4.1444703442 -0.467167813 0 -0.6847261085 4.3763132395 1.4338136542 0 -1.621426248 1.5350837965 0.7498917159 0 2.1797351492 1.7767041227 1.195421219 0 -2.4797667618 0.8518603926 -0.0082189764 0 3.7875193929 0.9476819408 -0.3553125342 0 3.8866987776 -0.5381862265 -0.0516697709 0 4.0616532745 1.2404043372 -1.768416541 0 2.818956101 -1.376513347 -0.3684292098 0 5.0470483515 -1.0495770083 0.525521857 0 2.9159850252 -2.7366850637 -0.0826557422 0 5.1401892499 -2.4169183439 0.7797850243 0 4.0773608243 -3.2631437463 0.4832311186 0 0.5868198325 -3.2873739564 -0.2802003337 0 -0.278046965 -3.8062657232 -1.2399500145 0 0.1017803326 -2.5352958622 0.7897679818 0 -1.6461914974 -3.5746095541 -1.1231497488 0 -1.2687095133 -2.3036601229 0.8882049195 0 -2.146524302 -2.8232260799 -0.061370422 0 0.06599341 1.6196520404 -0.606601677 0 0.4960487939 2.1847739715 2.4179391797 0 1.663322175 4.8696081303 -0.0228818722 0 0.2878193653 4.6915043253 -1.1200285516 0 1.5501610153 3.4557611261 -1.0826627883 0 -1.4375991655 4.8455912241 0.7935491827 0 -0.0686906279 5.1686084526 1.8683078545 0 -1.2047316164 3.8741731175 2.2510909175 0 -1.936396741 1.7445276663 1.7665217103 0 4.5064117692 1.4937627289 0.2610396202 0 1.9185374561 -0.9765943483 -0.8165053943 0 5.8652733232 -0.387910827 0.7851164737 0 6.0387081512 -2.8224597709 1.2297046405 0 4.1231945096 -4.3257949486 0.6862626666 0 0.133414868 -4.3876077943 -2.0558803119 0 0.7859398946 -2.1441715615 1.5325884943 0 -2.3211588351 -3.97673896 -1.8699638409 0 -1.6528029723 -1.7147707068 1.7128279641 0 -3.2085361421 -2.630519729 0.0203501432