Gaussian 16 GINC-CIBELES2-329 VALENTIN Optimization Deltamethrin-trans/ CONF7 water EM64L-G16RevC.01 10-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 47 47 126 126 782 (5D, 7F) 6-311+G(d,p) 135 135 C1[X(C22H19Br2NO3)] C1[X(C22H19Br2NO3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 486.0482999999997 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nBr0Br0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.3022,1.5062,-1.4101;-4.1697,.4754,1.4467;3.1446,1.3299,.7857;2.3367,1.0713,-1.2818;2.0531,-3.5604,.6026;5.5015,2.0768,-1.5704;.0485,2.9437,-.2054;-.4021,1.5191,-.1524;.9195,1.8953,.4735;.4281,3.5326,-1.5396;-.5969,3.937,.7293;-1.5117,1.0942,.7268;2.1594,1.3965,-.135;-2.7752,1.0392,.3269;4.3785,.7631,.3963;4.3032,-.725,.1043;4.969,1.5032,-.727;3.2041,-1.4604,.5184;5.3634,-1.3596,-.5347;3.1413,-2.8161,.2261;5.3038,-2.7226,-.777;4.1845,-3.4594,-.4173;.7938,-3.0985,.2995;.5243,-2.3618,-.8486;-.2263,-3.4452,1.1743;-.7834,-1.9805,-1.1148;-1.5292,-3.0602,.8906;-1.8141,-2.3251,-.2516;-.3235,.9771,-1.0908;.9415,1.9545,1.5558;-.4391,4.0413,-1.9633;.7516,2.7878,-2.2627;1.223,4.2723,-1.431;-1.5418,4.2895,.312;.0501,4.8045,.8667;-.8031,3.5165,1.7132;-1.2814,.8179,1.7498;5.0399,.9284,1.2514;2.387,-1.003,1.0619;6.2373,-.8017,-.8476;6.1297,-3.214,-1.2734;4.1231,-4.5178,-.6345;1.3127,-2.0911,-1.5392;-.0021,-4.0156,2.0668;-.9921,-1.4115,-2.0115;-2.3225,-3.3323,1.5743;-2.8306,-2.0273,-.4698; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/valentin/opt-b3lyp-pople.com-5086259/Gau-20767.inp" -scrdir="/temporal/valentin/opt-b3lyp-pople.com-5086259/" chk=/home/valentin/Almacen/Insecticides/G3/Deltamethrin-trans/gaussian/water/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization Deltamethrin-trans/ CONF7 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 79 79 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 3 3 4 5 5 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 15 15 15 16 16 18 18 19 19 20 21 21 22 23 23 24 24 25 25 26 26 27 27 28 14 14 13 15 13 20 23 17 8 9 10 11 9 12 29 13 30 31 32 33 34 35 36 14 37 16 17 38 18 19 20 39 21 40 22 22 41 42 24 25 26 43 27 44 28 45 28 46 47 1.8743 1.8753 1.3501 1.4125 1.2052 1.3711 1.3752 1.1506 1.4951 1.5227 1.5069 1.5089 1.5099 1.4781 1.0865 1.4685 1.0842 1.0911 1.0874 1.0913 1.0914 1.0909 1.0897 1.3264 1.0845 1.5183 1.4692 1.0936 1.3857 1.3911 1.3883 1.0828 1.3857 1.083 1.3842 1.3875 1.0816 1.0822 1.3905 1.3878 1.388 1.0824 1.3878 1.0827 1.3879 1.0823 1.3879 1.082 1.0815 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 13 20 8 8 9 9 10 7 7 9 9 12 7 7 8 8 13 7 7 7 31 31 32 7 7 7 34 34 35 8 8 14 3 3 4 1 1 2 3 3 3 16 16 17 15 15 18 16 16 20 16 16 21 5 5 18 19 19 22 20 20 21 5 5 24 23 23 26 23 23 27 24 24 28 25 25 28 26 26 27 3 5 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 15 23 10 11 10 11 11 12 29 12 29 29 13 30 13 30 30 31 32 33 32 33 33 34 35 36 35 36 36 14 37 37 4 9 9 2 12 12 16 17 38 17 38 38 18 19 19 20 39 39 21 40 40 18 22 22 22 41 41 21 42 42 24 25 25 26 43 43 27 44 44 28 45 45 28 46 46 27 47 47 117.986 118.9396 118.6629 118.4479 121.3111 114.9435 113.5114 121.4176 115.0178 118.8246 114.7682 115.1272 122.1451 114.7789 118.856 116.4384 114.5236 109.0107 113.3355 111.1191 107.3115 107.5512 108.2885 110.25 110.3523 112.7182 107.7437 107.8224 107.7809 123.2096 118.3538 118.4361 121.8863 110.5073 127.6058 114.7843 122.4737 122.74 113.7623 111.0845 104.6033 111.5072 109.1768 106.1787 120.1314 119.8442 119.9782 119.4198 121.6261 118.9533 119.7558 120.852 119.3922 120.5444 118.261 121.1715 120.7727 119.6247 119.5868 118.7987 120.333 120.8683 122.5081 116.7581 120.6898 119.1108 121.2075 119.6788 119.4636 119.9359 120.5999 120.8116 119.0115 120.1763 120.5231 119.2991 120.176 119.399 120.2783 120.322 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A81 A82 6 6 17 17 15 15 4 4 -1 -2 183.9328 estimate D2E/DX2|estimate D2E/DX2 179.6997 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 -4.9612 174.7759 -67.593 59.21 173.3551 49.8376 -131.8905 32.7637 -149.6375 -140.5283 6.0002 3.8857 150.4141 -0.5624 145.537 -143.4909 2.6085 94.3019 -25.131 -147.3389 164.807 45.3741 -76.8338 -51.7818 -171.2147 66.5773 -82.7239 158.3739 37.8155 -150.7311 90.3666 -30.1918 63.4384 -55.4639 -176.0222 135.7885 -7.6539 -6.1819 -149.6244 92.4423 -87.2983 164.1081 -15.6325 -54.0523 126.207 135.8505 -44.4313 -154.4384 25.2798 -10.3275 169.3907 -0.3201 179.1344 179.4203 -1.1252 -15.0199 167.454 -141.6018 40.8721 101.3894 -76.1367 179.0421 -0.6346 -3.4351 176.8882 178.7473 -1.3165 1.2173 -178.8464 -178.7626 3.0163 0.9228 -177.2983 1.5017 -179.9564 -178.4355 0.1064 -178.5974 1.4533 -0.3368 179.7139 -1.9345 178.0145 179.523 -0.528 177.2099 -2.1761 -0.2967 -179.6827 -177.1095 2.6058 0.5357 -179.749 0.0295 -179.6873 179.4251 -0.2917 -0.5104 179.9787 179.7762 0.2653 -0.0056 -179.7138 179.7079 -0.0003 0.2479 179.956 179.7546 -0.5374 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3700.9833985987 47 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 782 RedAO= T EigKep= 1.15D-06 NBF= 782 NBsUse= 780 1.00D-06 EigRej= 8.94D-07 NBFU= 780 Berny optimization. local minimum Step number 37 out of a maximum of 250 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00108 0.00195 0.00328 0.00551 0.00717 0.01304 0.01607 0.01939 0.01974 0.02071 0.02095 0.02172 0.02229 0.02234 0.02240 0.02245 0.02249 0.02250 0.02255 0.02257 0.02259 0.02267 0.02269 0.02280 0.02289 0.02414 0.02430 0.02662 0.02829 0.03307 0.03364 0.03752 0.04135 0.04592 0.04916 0.05587 0.05612 0.05917 0.05960 0.06410 0.06964 0.07745 0.08196 0.09008 0.09817 0.10557 0.11039 0.12758 0.14017 0.15502 0.15878 0.15942 0.15967 0.15988 0.15997 0.15999 0.16004 0.16020 0.16024 0.16056 0.16069 0.16072 0.16100 0.16223 0.16232 0.16795 0.17917 0.19283 0.19598 0.19777 0.21773 0.21893 0.22016 0.22149 0.22805 0.23164 0.23434 0.23890 0.24220 0.24603 0.24979 0.25056 0.25273 0.25782 0.25877 0.26560 0.29090 0.30954 0.31236 0.31555 0.32375 0.34413 0.34643 0.34654 0.34699 0.34713 0.34851 0.34865 0.35044 0.35296 0.35449 0.35485 0.35499 0.35654 0.35671 0.35703 0.35729 0.35732 0.35756 0.35804 0.35865 0.35964 0.36216 0.37343 0.41911 0.42817 0.43106 0.43493 0.43835 0.47108 0.47388 0.47505 0.47711 0.47788 0.47807 0.48292 0.49469 0.49650 0.50292 0.56163 0.62394 0.68638 1.02106 1.34067 3.33794 -5.73415936e-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 3.61438 3.61779 2.59311 2.71929 2.28971 2.62883 2.63655 2.18013 2.86228 2.90139 2.86223 2.86466 2.88167 2.78781 2.04804 2.77870 2.04540 2.06730 2.05934 2.06798 2.06814 2.06684 2.06157 2.51548 2.05065 2.88521 2.78178 2.06574 2.62811 2.63990 2.63037 2.04375 2.63308 2.04806 2.62568 2.63488 2.04767 2.04661 2.63654 2.63091 2.63304 2.04561 2.63540 2.04751 2.63542 2.04740 2.63570 2.04862 2.04614 2.06534 2.06917 2.05302 2.08783 2.09604 2.02066 1.98413 2.12363 1.99459 2.06733 1.99637 2.02360 2.11087 2.00877 2.08186 2.04502 1.99466 1.90588 1.96548 1.92441 1.88814 1.88473 1.89319 1.91646 1.91689 1.96565 1.88512 1.88986 1.88785 2.19549 2.04645 2.04118 2.13386 1.92022 2.22904 1.99996 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0.00015 0.00011 0.00014 0.00010 0.00018 0.00014 -0.00007 -0.00006 -0.00003 -0.00002 0.00005 0.00002 0.00001 -0.00002 0.00005 0.00004 0.00004 0.00003 0.00001 -0.00000 0.00004 0.00002 -0.00003 -0.00003 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00002 0.00003 -0.00000 -0.00001 0.00000 -0.00001 3.61436 3.61780 2.59315 2.71927 2.28970 2.62883 2.63655 2.18013 2.86229 2.90141 2.86222 2.86466 2.88163 2.78781 2.04804 2.77870 2.04540 2.06730 2.05934 2.06798 2.06814 2.06683 2.06157 2.51547 2.05065 2.88523 2.78178 2.06574 2.62812 2.63990 2.63038 2.04375 2.63308 2.04806 2.62568 2.63487 2.04767 2.04661 2.63654 2.63091 2.63304 2.04561 2.63540 2.04751 2.63542 2.04740 2.63570 2.04862 2.04614 2.06537 2.06921 2.05304 2.08777 2.09602 2.02071 1.98414 2.12359 1.99462 2.06728 1.99639 2.02362 2.11079 2.00884 2.08186 2.04505 1.99464 1.90588 1.96548 1.92441 1.88813 1.88473 1.89319 1.91646 1.91689 1.96565 1.88512 1.88985 1.88786 2.19550 2.04644 2.04117 2.13386 1.92019 2.22906 1.99997 2.15969 2.12352 1.98336 1.93546 1.80305 1.96907 1.90596 1.85463 2.08479 2.10006 2.09754 2.08148 2.11941 2.08191 2.08841 2.10298 2.09179 2.10294 2.06085 2.11884 2.10636 2.08891 2.08767 2.07259 2.08923 2.12129 2.13254 2.03601 2.11345 2.07647 2.10348 2.10324 2.08149 2.08351 2.11818 2.10626 2.07887 2.09805 2.10131 2.08468 2.09716 2.08737 2.09900 2.09681 3.19552 3.15668 -0.06719 3.08641 -1.17295 1.06687 3.04734 0.84594 -2.33128 0.59449 -2.59894 -2.48282 0.08955 0.04791 2.62028 0.02431 2.53969 -2.46620 0.04918 1.56754 -0.53030 -2.64750 2.78171 0.68387 -1.43333 -0.99830 -3.09614 1.06985 -1.45381 2.75885 0.65363 -2.65170 1.56096 -0.54425 1.09955 -0.97098 -3.07619 2.39059 -0.13789 -0.09411 -2.62259 2.09944 -1.02885 -2.93888 0.21601 -0.46415 2.69074 2.18371 -0.94505 -2.88164 0.27278 -0.33637 2.81806 -0.01031 3.13279 3.11802 -0.02206 -0.28257 2.90169 -2.50504 0.67922 1.72003 -1.37890 3.14003 0.02842 -0.04417 3.12741 3.10747 -0.03888 0.00885 -3.13750 -3.13034 0.04807 -0.01808 -3.12285 0.02393 -3.14141 -3.11294 0.00491 -3.12144 0.03278 -0.01581 3.13841 -0.02048 3.10824 -3.13834 -0.00963 3.08976 -0.05483 0.00227 3.14087 -3.08657 0.05402 0.00379 -3.13881 -0.00582 3.13824 3.13877 -0.00036 -0.00641 -3.13957 3.13621 0.00305 0.00325 3.14056 -3.14084 -0.00352 0.00295 -3.13438 3.13605 -0.00127 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000003 0.000805 0.000204 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.986974e-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 1.9126 1.9145 1.3722 1.439 1.2117 1.3911 1.3952 1.1537 1.5147 1.5354 1.5146 1.5159 1.5249 1.4752 1.0838 1.4704 1.0824 1.094 1.0898 1.0943 1.0944 1.0937 1.0909 1.3311 1.0852 1.5268 1.4721 1.0931 1.3907 1.397 1.3919 1.0815 1.3934 1.0838 1.3894 1.3943 1.0836 1.083 1.3952 1.3922 1.3933 1.0825 1.3946 1.0835 1.3946 1.0834 1.3948 1.0841 1.0828 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 13 20 8 8 9 9 10 7 7 9 9 12 7 7 8 8 13 7 7 7 31 31 32 7 7 7 34 34 35 8 8 14 3 3 4 1 1 2 3 3 3 16 16 17 15 15 18 16 16 20 16 16 21 5 5 18 19 19 22 20 20 21 5 5 24 23 23 26 23 23 27 24 24 28 25 25 28 26 26 27 3 5 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 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121.0918 118.9725 120.5207 120.5066 119.2607 119.3765 121.3627 120.6799 119.1106 120.2094 120.3963 119.4435 120.1584 119.5973 120.2638 120.1384 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A81 6 17 15 4 -1 183.0908 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 15 15 13 13 13 23 23 20 20 10 10 11 11 10 10 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 12 12 29 29 7 7 9 9 29 29 7 7 8 8 30 30 8 8 37 37 3 3 17 17 38 38 15 15 19 19 15 15 18 18 16 16 39 39 16 16 40 40 5 5 18 18 19 19 41 41 5 5 25 25 5 5 24 24 23 23 43 43 23 23 44 44 24 24 45 45 25 25 46 3 3 3 3 3 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 13 13 15 15 15 20 20 23 23 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 4 9 16 17 38 18 22 24 25 12 29 12 29 13 30 13 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 13 30 13 30 14 37 14 37 14 37 3 4 3 4 3 4 1 2 1 2 18 19 18 19 18 19 20 39 20 39 21 40 21 40 5 22 5 22 22 41 22 41 21 42 21 42 20 42 20 42 26 43 26 43 27 44 27 44 28 45 28 45 28 46 28 46 27 47 27 47 26 47 26 -3.8402 176.8492 -67.2098 61.1227 174.5953 48.4796 -133.5617 34.0543 -148.916 -142.2508 5.1341 2.7512 150.1362 1.3924 145.5155 -141.2998 2.8233 89.8125 -30.3852 -151.6918 159.3808 39.1831 -82.1235 -57.202 -177.3997 61.2938 -83.3156 158.052 37.4325 -151.9506 89.417 -31.2025 62.9825 -55.6499 -176.2694 136.964 -7.9067 -5.3987 -150.2694 120.2914 -58.9472 -168.3817 12.3797 -26.5902 154.1712 125.1241 -54.139 -165.0983 15.6387 -19.2665 161.4704 -0.5892 179.4922 178.6514 -1.2672 -16.1988 166.2479 -143.5364 38.9103 98.5398 -79.0135 179.9144 1.6318 -2.5286 179.1888 178.0421 -2.229 0.5068 -179.7644 -179.358 2.7521 -1.0381 -178.928 1.37 -179.9894 -178.3606 0.28 -178.8438 1.8798 -0.9047 179.8189 -1.1729 178.0896 -179.8145 -0.552 177.0298 -3.1415 0.13 179.9586 -176.8473 3.0948 0.2171 -179.8407 -0.3326 179.8091 179.8388 -0.0196 -0.367 -179.8839 179.692 0.1752 0.1855 179.9399 -179.9576 -0.2032 0.1688 -179.5859 179.6823 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0628491338 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 486.0482999999997 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0.1904870 0.0844559 0.0671149 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= 786 786 786 786 786 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= 1.19D-06 NBF= 782 NBsUse= 780 1.00D-06 EigRej= 9.19D-07 NBFU= 780 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 787 783 783 783 787 MxSgAt= 47 MxSgA2= 47. 1 -4.55876002e-01 4.31901311e-01 -1.95909560e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 35 35 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003708415 0.003845280 -0.015001812 -0.009975443 -0.005140205 0.010278414 -0.001249541 0.004749665 0.015288354 -0.000497408 -0.003639890 -0.014126097 0.001218764 -0.011142535 0.006258431 0.003167922 0.004208556 -0.005086920 -0.001489549 0.006790664 -0.002417508 -0.004120912 -0.006622562 -0.002578884 0.006365005 -0.002617149 0.005766889 0.000888368 0.001174783 -0.004184490 -0.001426431 0.002865913 0.003036330 0.003273671 -0.001430627 0.002681548 -0.011297540 0.004200281 0.002955909 0.007234368 0.000042537 0.002984295 0.011445209 -0.002011683 -0.002042802 0.000683358 -0.001111730 0.001324264 0.000701927 -0.001212437 0.002903003 -0.003398939 0.002467915 0.003896082 0.004493626 0.002148181 -0.001853782 0.006557231 0.003938830 -0.002836426 0.003764677 -0.002357617 -0.002451860 0.001030582 -0.005083103 -0.000703333 -0.006983347 0.003106543 -0.000548721 0.002702998 0.001267780 -0.004726503 -0.000327588 -0.002866790 0.004176545 -0.001032269 0.002506058 -0.004159394 -0.003685109 -0.001154696 0.003186669 -0.004801344 0.001229312 -0.001484098 0.000207314 0.000498684 0.000390758 0.001131123 -0.000710734 -0.001047949 -0.001887577 0.001020696 -0.000387096 0.001325445 -0.002229283 0.000273101 0.001582511 0.001244752 0.000929285 -0.001755699 0.000315014 -0.001251734 0.001564708 0.001548885 -0.000221658 -0.000300429 -0.001083399 0.000852053 -0.000437234 -0.000058749 0.000279277 -0.000649751 0.000409098 0.000371180 -0.000163425 0.000490107 -0.001531356 0.000150706 0.001014732 -0.000152544 0.001111392 -0.000713691 -0.000728480 -0.001373718 -0.000673739 0.000317472 0.001127331 -0.000298384 0.001013729 0.001532491 -0.000299760 0.000236330 -0.000270793 0.000865708 -0.000908101 -0.001202893 -0.000306308 0.000952097 -0.001225373 0.000815098 0.000079532 0.015288354 0.003976151 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -6278.80176778001 -6278.80176926068 -0.000001480665 -6278.80176926255 -0.000000001868 -6278.80176927657 -0.000000014019 -6278.80176927755 -0.000000000980 -6278.80176927850 -0.000000000953 -6278.80176927808 0.000000000424 -6278.80176927821 -0.000000000138 -6278.80176927763 0.000000000582 -6278.80176928 9 6.267788223981e+03 -2.227365219146e+04 6.058278723628e+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) PT683893S 2023-05-11T06:02:57.000 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 -0.007233 0.033589 0.153702 -0.240872 -0.020129 -0.400854 0.666697 0.519754 -0.699334 -0.584844 -0.545288 -0.284238 -0.584180 -0.367383 0.457623 0.751920 -0.013796 0.859137 -0.808355 -0.847137 -0.362049 -0.195729 -0.769535 0.219773 -0.169614 0.041524 -0.293958 0.066925 0.204261 0.213422 0.167725 0.162410 0.166114 0.167649 0.169139 0.162014 0.194052 0.268852 0.194895 0.172155 0.172433 0.166915 0.186591 0.162549 0.167771 0.167943 0.156991 -0.00000 -482.84755 -482.84565 -62.50028 -62.49835 -56.32075 -56.31887 -56.31673 -56.31658 -56.31474 -56.31467 -19.19491 -19.17251 -19.13611 -14.33560 -10.32701 -10.29380 -10.27680 -10.24710 -10.24333 -10.23636 -10.21062 -10.21000 -10.20371 -10.20185 -10.20008 -10.18666 -10.18638 -10.18389 -10.18244 -10.17982 -10.17968 -10.17845 -10.17753 -10.17353 -10.16068 -10.15901 -8.70996 -8.70798 -6.54167 -6.53985 -6.52831 -6.52796 -6.52616 -6.52600 -2.65253 -2.65067 -2.64873 -2.64849 -2.64675 -2.64665 -2.63788 -2.63787 -2.63577 -2.63577 -1.13330 -1.08671 -1.04926 -0.93542 -0.90169 -0.88084 -0.86640 -0.86130 -0.81586 -0.78984 -0.77153 -0.76434 -0.75837 -0.75528 -0.74021 -0.72839 -0.69395 -0.67672 -0.64499 -0.62667 -0.61591 -0.60926 -0.59525 -0.57847 -0.56027 -0.55889 -0.52458 -0.51843 -0.51443 -0.49807 -0.49468 -0.48876 -0.48294 -0.48118 -0.47702 -0.46607 -0.45304 -0.44754 -0.44033 -0.43774 -0.43062 -0.42900 -0.41769 -0.41240 -0.40597 -0.40491 -0.39821 -0.39443 -0.38623 -0.38360 -0.38240 -0.37827 -0.37431 -0.37168 -0.36685 -0.36220 -0.35746 -0.35226 -0.34884 -0.34078 -0.33664 -0.32218 -0.31850 -0.30943 -0.30766 -0.29629 -0.28985 -0.27183 -0.26371 -0.26280 -0.24678 -0.23388 -0.05181 -0.03685 -0.03236 -0.02759 -0.02021 -0.01682 -0.01355 -0.00826 -0.00744 0.00189 0.00700 0.01255 0.01544 0.01733 0.02549 0.02676 0.03313 0.03666 0.03867 0.04287 0.04421 0.04768 0.05259 0.05305 0.05559 0.06223 0.06463 0.06579 0.06974 0.07065 0.07213 0.07850 0.08090 0.08302 0.08673 0.09023 0.09244 0.09525 0.09687 0.09976 0.10289 0.10610 0.10760 0.10963 0.11059 0.11234 0.12114 0.12282 0.12575 0.12773 0.12934 0.13054 0.13257 0.13736 0.13940 0.14065 0.14344 0.14489 0.14692 0.15230 0.15380 0.15646 0.15932 0.15981 0.16261 0.16618 0.16955 0.17226 0.17298 0.17638 0.17841 0.18394 0.18504 0.18785 0.18991 0.19059 0.19336 0.19508 0.19952 0.20230 0.20316 0.20757 0.20916 0.21129 0.21286 0.21515 0.21709 0.21979 0.22261 0.22509 0.22776 0.23058 0.23235 0.23315 0.23593 0.23746 0.23832 0.24342 0.24582 0.24622 0.24745 0.24888 0.25145 0.25375 0.25664 0.25943 0.26161 0.26208 0.26557 0.26799 0.27013 0.27190 0.27326 0.27536 0.27676 0.27913 0.28089 0.28557 0.28776 0.29013 0.29145 0.29426 0.29652 0.29727 0.30349 0.30684 0.30744 0.31115 0.31648 0.31811 0.32135 0.32430 0.32727 0.33053 0.33627 0.33942 0.34027 0.34657 0.34888 0.35415 0.35509 0.35821 0.36076 0.36529 0.36588 0.37116 0.37389 0.38053 0.38186 0.38671 0.39526 0.39895 0.40536 0.40799 0.41252 0.41589 0.41794 0.42097 0.42599 0.43538 0.43811 0.44140 0.45069 0.46302 0.46511 0.46936 0.47392 0.47850 0.48280 0.48819 0.49024 0.50111 0.51112 0.51924 0.52469 0.52589 0.53793 0.54018 0.54497 0.55009 0.55734 0.56183 0.56592 0.57029 0.57419 0.57471 0.57798 0.58361 0.58731 0.58861 0.59096 0.59310 0.59757 0.60287 0.60834 0.61161 0.61409 0.61810 0.62241 0.62616 0.63033 0.63723 0.64487 0.64854 0.65091 0.65514 0.66335 0.66592 0.66873 0.67302 0.67662 0.67910 0.68571 0.68814 0.69221 0.69559 0.69646 0.70018 0.70374 0.70769 0.71008 0.71376 0.71624 0.72083 0.72613 0.73323 0.73699 0.73943 0.74179 0.74350 0.74818 0.75388 0.76248 0.76277 0.76836 0.76982 0.77368 0.77734 0.78026 0.78438 0.79386 0.79546 0.79846 0.80132 0.80421 0.80946 0.81224 0.81667 0.82476 0.82645 0.83270 0.84204 0.84498 0.84625 0.85472 0.86062 0.86220 0.86516 0.87539 0.88203 0.89070 0.89973 0.90317 0.91626 0.92300 0.92503 0.92693 0.93364 0.93702 0.94213 0.94780 0.95393 0.95676 0.96167 0.96941 0.97386 0.97643 0.98556 0.98798 0.99453 1.01037 1.02183 1.02244 1.03050 1.03920 1.04583 1.05268 1.05524 1.06364 1.06635 1.07807 1.08119 1.08852 1.09790 1.10233 1.10468 1.11160 1.11771 1.12508 1.13535 1.14159 1.15262 1.16120 1.17013 1.17742 1.19197 1.19835 1.20554 1.21308 1.21753 1.23931 1.26612 1.28031 1.29023 1.29538 1.31055 1.31667 1.32381 1.32847 1.33828 1.34869 1.35801 1.37000 1.38419 1.39133 1.40323 1.41595 1.42503 1.43939 1.44185 1.45921 1.46274 1.46687 1.47504 1.47643 1.49209 1.50230 1.51112 1.51852 1.52431 1.52720 1.53345 1.53808 1.54504 1.55387 1.55824 1.56748 1.56835 1.58053 1.58382 1.58690 1.59235 1.59955 1.60009 1.60916 1.61352 1.62935 1.64329 1.65147 1.65827 1.66454 1.66971 1.67180 1.67796 1.68313 1.68885 1.69315 1.70189 1.70980 1.71576 1.72142 1.72591 1.73696 1.74304 1.74613 1.75680 1.76564 1.76808 1.77002 1.78773 1.79030 1.80282 1.80689 1.81576 1.82573 1.83337 1.84331 1.85038 1.85838 1.87027 1.87786 1.88202 1.89879 1.90411 1.90936 1.91427 1.91854 1.93203 1.93552 1.94175 1.94640 1.95462 1.95877 1.96366 1.96576 1.98720 1.99003 1.99502 2.00275 2.00550 2.01032 2.01729 2.02084 2.03112 2.03576 2.03917 2.04299 2.05169 2.06035 2.07145 2.07821 2.08119 2.08434 2.08875 2.09768 2.10125 2.10445 2.11828 2.12258 2.13546 2.13950 2.14935 2.17116 2.17793 2.18231 2.19112 2.20731 2.22162 2.23274 2.24353 2.25848 2.27760 2.28856 2.29781 2.34213 2.34465 2.34570 2.35941 2.36458 2.38327 2.40617 2.41447 2.42185 2.42611 2.44957 2.46487 2.47148 2.48226 2.49396 2.50203 2.50820 2.51030 2.51974 2.53234 2.54339 2.55700 2.56973 2.57596 2.59240 2.62536 2.63302 2.63966 2.64934 2.65929 2.66456 2.67486 2.67851 2.69316 2.70210 2.71057 2.71969 2.72717 2.73446 2.74180 2.74749 2.74918 2.76164 2.76638 2.77512 2.77909 2.78402 2.78609 2.78949 2.79684 2.80383 2.81291 2.81458 2.82247 2.82607 2.83427 2.85032 2.85794 2.86124 2.87282 2.87943 2.88303 2.89138 2.90118 2.91582 2.92429 2.93828 2.94574 2.95153 2.95501 2.95838 2.98224 2.98637 2.99315 3.00961 3.02006 3.02396 3.04844 3.06563 3.07024 3.08568 3.09117 3.10118 3.10925 3.12181 3.12668 3.13079 3.14697 3.16383 3.17922 3.18429 3.20159 3.20765 3.22059 3.22451 3.25538 3.26937 3.28257 3.33397 3.35557 3.36680 3.37397 3.38655 3.40253 3.41719 3.45720 3.47813 3.52926 3.54889 3.56199 3.58214 3.61414 3.62766 3.64528 3.65364 3.67115 3.69993 3.71475 3.73803 3.76943 3.80256 3.82863 3.84189 3.84745 3.85694 3.93817 3.99208 4.00259 4.01028 4.02529 4.04074 4.08321 4.10759 4.13408 4.13859 4.14154 4.16319 4.16704 4.17593 4.18141 4.18858 4.20314 4.21149 4.22737 4.24200 4.26333 4.27106 4.31701 4.32324 4.41092 4.53061 4.55094 4.55876 4.58117 4.62562 4.84509 4.85096 5.10031 5.15511 5.15868 5.30351 5.40797 5.43906 5.65999 5.86143 5.89035 6.78046 6.80980 7.58659 7.59826 7.60310 7.65008 7.73109 7.73574 23.56025 23.58971 23.62648 23.76482 23.79899 23.86367 23.88419 23.94510 23.96573 23.96626 23.97582 23.98621 23.99743 24.01858 24.07532 24.07803 24.09420 24.10381 24.18547 24.19704 24.20852 24.32669 35.86816 48.03148 48.05789 49.93417 49.98228 50.02216 289.78016 289.79400 289.79884 289.85361 289.94461 289.954401020 .848701020 .88201 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 -0.001196 0.025789 0.129209 -0.249566 -0.033404 -0.383499 0.475706 0.445405 -0.606392 -0.560392 -0.519094 -0.476003 -0.570940 -0.036301 0.477172 0.849265 -0.056579 0.792183 -0.718764 -0.904286 -0.374301 -0.249034 -0.740822 0.257519 -0.194298 0.200632 -0.423424 0.048069 0.185406 0.217690 0.166571 0.156937 0.166143 0.165958 0.169969 0.158366 0.196291 0.269559 0.194248 0.174505 0.175154 0.169309 0.187530 0.165097 0.161084 0.169695 0.147831 -0.00000 -3.31776313e-01 -1.64365034e-02 -2.11843070e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8433 -0.0418 -5.3845 5.4503 -192.7610 -199.7580 -185.0010 17.7443 -7.7891 11.3972 -0.2543 -7.2513 7.5056 17.7443 -7.7891 11.3972 -147.1393 13.5609 7.7739 -177.2015 104.0079 -33.0609 -94.2269 5.4348 -41.8551 63.0659 -11202.9282 -5985.3979 -1241.7854 419.8175 -84.8602 269.0077 -11.2928 -102.0352 -38.4012 -3217.9956 -2119.5330 -1175.1828 262.2408 -67.2533 6.5367 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-329 VALENTIN Optimization Deltamethrin-trans/ CONF7 water EM64L-G16RevC.01 135 C1[X(C22H19Br2NO3)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 486.0482999999997 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Optimization Deltamethrin-trans/ CONF7 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 79 79 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 24.5000000 24.5000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/valentin/Almacen/Insecticides/G3/Deltamethrin-trans/gaussian/water/CONF7/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 1.9126 1.9145 1.3722 1.439 1.2117 1.3911 1.3952 1.1537 1.5147 1.5354 1.5146 1.5159 1.5249 1.4752 1.0838 1.4704 1.0824 1.094 1.0898 1.0943 1.0944 1.0937 1.0909 1.3311 1.0852 1.5268 1.4721 1.0931 1.3907 1.397 1.3919 1.0815 1.3934 1.0838 1.3894 1.3943 1.0836 1.083 1.3952 1.3922 1.3933 1.0825 1.3946 1.0835 1.3946 1.0834 1.3948 1.0841 1.0828 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 13 20 8 8 9 9 10 7 7 9 9 12 7 7 8 8 13 7 7 7 31 31 32 7 7 7 34 34 35 8 8 14 3 3 4 1 1 2 3 3 3 16 16 17 15 15 18 16 16 20 16 16 21 5 5 18 19 19 22 20 20 21 5 5 24 23 23 26 23 23 27 24 24 28 25 25 28 26 26 27 3 5 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 15 23 10 11 10 11 11 12 29 12 29 29 13 30 13 30 30 31 32 33 32 33 33 34 35 36 35 36 36 14 37 37 4 9 9 2 12 12 16 17 38 17 38 38 18 19 19 20 39 39 21 40 40 18 22 22 22 41 41 21 42 42 24 25 25 26 43 43 27 44 44 28 45 45 28 46 46 27 47 47 118.3352 118.5549 117.6292 119.6237 120.094 115.7754 113.6823 121.6753 114.2817 118.4494 114.3833 115.9437 120.9438 115.094 119.2819 117.1709 114.2855 109.199 112.6136 110.2603 108.1824 107.9872 108.4718 109.805 109.8298 112.6235 108.0095 108.2808 108.1661 125.7925 117.2527 116.9507 122.2612 110.0202 127.7144 114.5894 123.7412 121.6694 113.6357 110.8943 103.3065 112.8205 109.2045 106.2627 119.4475 120.3266 120.1804 119.2602 121.4329 119.285 119.6571 120.4916 119.8508 120.4877 118.0795 121.4004 120.6856 119.6858 119.6147 118.7508 119.7045 121.5405 122.1855 116.6547 121.0918 118.9725 120.5207 120.5066 119.2607 119.3765 121.3627 120.6799 119.1106 120.2094 120.3963 119.4435 120.1584 119.5973 120.2638 120.1384 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A81 A82 6 6 17 17 15 15 4 4 -1 -2 183.0908 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.8671 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 15 15 13 13 13 23 23 20 20 10 10 11 11 10 10 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 12 12 29 29 7 7 9 9 29 29 7 7 8 8 30 30 8 8 37 37 3 3 17 17 38 38 15 15 19 19 15 15 18 18 16 16 39 39 16 16 40 40 5 5 18 18 19 19 41 41 5 5 25 25 5 5 24 24 23 23 43 43 23 23 44 44 24 24 45 45 25 25 46 46 3 3 3 3 3 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 13 13 15 15 15 20 20 23 23 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 4 9 16 17 38 18 22 24 25 12 29 12 29 13 30 13 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 13 30 13 30 14 37 14 37 14 37 3 4 3 4 3 4 1 2 1 2 18 19 18 19 18 19 20 39 20 39 21 40 21 40 5 22 5 22 22 41 22 41 21 42 21 42 20 42 20 42 26 43 26 43 27 44 27 44 28 45 28 45 28 46 28 46 27 47 27 47 26 47 26 47 -3.8402 176.8492 -67.2098 61.1227 174.5953 48.4796 -133.5617 34.0543 -148.916 -142.2508 5.1341 2.7512 150.1362 1.3924 145.5155 -141.2998 2.8233 89.8125 -30.3852 -151.6918 159.3808 39.1831 -82.1235 -57.202 -177.3997 61.2938 -83.3156 158.052 37.4325 -151.9506 89.417 -31.2025 62.9825 -55.6499 -176.2694 136.964 -7.9067 -5.3987 -150.2694 120.2914 -58.9472 -168.3817 12.3797 -26.5902 154.1712 125.1241 -54.139 -165.0983 15.6387 -19.2665 161.4704 -0.5892 179.4922 178.6514 -1.2672 -16.1988 166.2479 -143.5364 38.9103 98.5398 -79.0135 179.9144 1.6318 -2.5286 179.1888 178.0421 -2.229 0.5068 -179.7644 -179.358 2.7521 -1.0381 -178.928 1.37 -179.9894 -178.3606 0.28 -178.8438 1.8798 -0.9047 179.8189 -1.1729 178.0896 -179.8145 -0.552 177.0298 -3.1415 0.13 179.9586 -176.8473 3.0948 0.2171 -179.8407 -0.3326 179.8091 179.8388 -0.0196 -0.367 -179.8839 179.692 0.1752 0.1855 179.9399 -179.9576 -0.2032 0.1688 -179.5859 179.6823 -0.0725 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00113 0.00147 0.00185 0.00235 0.00580 0.00744 0.01459 0.01607 0.01724 0.01748 0.01764 0.01810 0.01829 0.01885 0.01913 0.02006 0.02098 0.02170 0.02231 0.02285 0.02351 0.02371 0.02534 0.02595 0.02738 0.02761 0.02898 0.02909 0.02960 0.02985 0.03159 0.03394 0.03957 0.04091 0.04388 0.04416 0.04552 0.04636 0.05096 0.06226 0.06366 0.06422 0.06841 0.07587 0.08351 0.08826 0.09411 0.10618 0.10664 0.10797 0.10898 0.11204 0.11494 0.11621 0.11839 0.11901 0.12095 0.12139 0.12161 0.12423 0.12451 0.12620 0.12718 0.13912 0.14328 0.14794 0.15718 0.16023 0.17039 0.17416 0.17680 0.18103 0.18219 0.18634 0.18853 0.19199 0.19314 0.19513 0.20012 0.20624 0.21393 0.21886 0.22103 0.22634 0.23784 0.24602 0.25827 0.26279 0.28911 0.28983 0.29752 0.30149 0.30593 0.31929 0.32583 0.32999 0.33080 0.33411 0.33522 0.33687 0.33738 0.34054 0.34490 0.34595 0.35131 0.35313 0.35502 0.35577 0.35673 0.35790 0.35832 0.35970 0.36010 0.36040 0.36136 0.36266 0.36718 0.37084 0.38474 0.40030 0.40562 0.41461 0.43666 0.45231 0.46408 0.46472 0.46663 0.47574 0.50671 0.51109 0.60781 0.63134 0.81616 1.21105 2.60932 Angle between quadratic step and forces= 77.10 degrees. 1 2 0.00028636 0.00000009 0.00000005 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 3.61438 3.61779 2.59311 2.71929 2.28971 2.62883 2.63655 2.18013 2.86228 2.90139 2.86223 2.86466 2.88167 2.78781 2.04804 2.77870 2.04540 2.06730 2.05934 2.06798 2.06814 2.06684 2.06157 2.51548 2.05065 2.88521 2.78178 2.06574 2.62811 2.63990 2.63037 2.04375 2.63308 2.04806 2.62568 2.63488 2.04767 2.04661 2.63654 2.63091 2.63304 2.04561 2.63540 2.04751 2.63542 2.04740 2.63570 2.04862 2.04614 2.06534 2.06917 2.05302 2.08783 2.09604 2.02066 1.98413 2.12363 1.99459 2.06733 1.99637 2.02360 2.11087 2.00877 2.08186 2.04502 1.99466 1.90588 1.96548 1.92441 1.88814 1.88473 1.89319 1.91646 1.91689 1.96565 1.88512 1.88986 1.88785 2.19549 2.04645 2.04118 2.13386 1.92022 2.22904 1.99996 2.15969 2.12353 1.98332 1.93547 1.80304 1.96909 1.90598 1.85463 2.08475 2.10010 2.09754 2.08148 2.11940 2.08192 2.08841 2.10297 2.09179 2.10291 2.06088 2.11884 2.10636 2.08891 2.08767 2.07259 2.08924 2.12128 2.13254 2.03601 2.11345 2.07646 2.10348 2.10324 2.08149 2.08351 2.11818 2.10626 2.07887 2.09805 2.10131 2.08468 2.09716 2.08737 2.09900 2.09681 3.19554 3.15673 -0.06702 3.08660 -1.17303 1.06679 3.04726 0.84613 -2.33109 0.59436 -2.59908 -2.48275 0.08961 0.04802 2.62037 0.02430 2.53972 -2.46615 0.04928 1.56752 -0.53032 -2.64752 2.78172 0.68387 -1.43333 -0.99836 -3.09621 1.06978 -1.45413 2.75853 0.65332 -2.65204 1.56062 -0.54459 1.09925 -0.97127 -3.07648 2.39047 -0.13800 -0.09422 -2.62270 2.09948 -1.02882 -2.93882 0.21607 -0.46409 2.69080 2.18383 -0.94490 -2.88151 0.27295 -0.33626 2.81819 -0.01028 3.13273 3.11806 -0.02212 -0.28272 2.90157 -2.50518 0.67911 1.71984 -1.37905 3.14010 0.02848 -0.04413 3.12743 3.10742 -0.03890 0.00885 -3.13748 -3.13039 0.04803 -0.01812 -3.12288 0.02391 -3.14141 -3.11298 0.00489 -3.12141 0.03281 -0.01579 3.13843 -0.02047 3.10825 -3.13835 -0.00963 3.08975 -0.05483 0.00227 3.14087 -3.08657 0.05402 0.00379 -3.13881 -0.00580 3.13826 3.13878 -0.00034 -0.00641 -3.13957 3.13622 0.00306 0.00324 3.14054 -3.14085 -0.00355 0.00295 -3.13436 3.13605 -0.00126 -0.00000 -0.00000 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 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2.59319 2.71927 2.28968 2.62883 2.63657 2.18013 2.86229 2.90139 2.86223 2.86465 2.88164 2.78782 2.04804 2.77870 2.04540 2.06731 2.05934 2.06798 2.06814 2.06683 2.06157 2.51548 2.05065 2.88521 2.78178 2.06574 2.62812 2.63990 2.63038 2.04374 2.63308 2.04806 2.62568 2.63488 2.04767 2.04661 2.63654 2.63091 2.63304 2.04561 2.63541 2.04751 2.63542 2.04739 2.63570 2.04862 2.04614 2.06535 2.06920 2.05302 2.08778 2.09601 2.02075 1.98413 2.12354 1.99466 2.06724 1.99644 2.02362 2.11080 2.00883 2.08187 2.04504 1.99464 1.90588 1.96548 1.92443 1.88812 1.88472 1.89319 1.91646 1.91690 1.96566 1.88512 1.88984 1.88786 2.19550 2.04644 2.04118 2.13386 1.92018 2.22908 1.99998 2.15968 2.12352 1.98335 1.93547 1.80305 1.96907 1.90596 1.85462 2.08479 2.10006 2.09754 2.08148 2.11940 2.08192 2.08841 2.10297 2.09179 2.10295 2.06084 2.11884 2.10636 2.08891 2.08767 2.07260 2.08924 2.12128 2.13253 2.03601 2.11346 2.07646 2.10348 2.10324 2.08149 2.08352 2.11818 2.10626 2.07888 2.09804 2.10131 2.08469 2.09716 2.08737 2.09899 2.09682 3.19552 3.15669 -0.06720 3.08641 -1.17295 1.06688 3.04734 0.84587 -2.33135 0.59453 -2.59894 -2.48286 0.08951 0.04783 2.62020 0.02434 2.53972 -2.46620 0.04917 1.56765 -0.53018 -2.64740 2.78181 0.68398 -1.43324 -0.99815 -3.09598 1.06999 -1.45343 2.75923 0.65401 -2.65133 1.56133 -0.54389 1.09988 -0.97064 -3.07586 2.39063 -0.13785 -0.09410 -2.62258 2.09950 -1.02878 -2.93887 0.21603 -0.46409 2.69081 2.18369 -0.94505 -2.88165 0.27279 -0.33638 2.81806 -0.01031 3.13273 3.11801 -0.02214 -0.28252 2.90177 -2.50500 0.67929 1.72007 -1.37883 3.14009 0.02845 -0.04414 3.12741 3.10742 -0.03892 0.00883 -3.13750 -3.13036 0.04806 -0.01807 -3.12284 0.02392 -3.14140 -3.11296 0.00491 -3.12144 0.03279 -0.01582 3.13842 -0.02046 3.10825 -3.13834 -0.00964 3.08969 -0.05489 0.00225 3.14085 -3.08649 0.05408 0.00383 -3.13879 -0.00582 3.13823 3.13876 -0.00038 -0.00642 -3.13958 3.13621 0.00305 0.00328 3.14059 -3.14080 -0.00348 0.00292 -3.13440 3.13603 -0.00129 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000003 0.001309 0.000286 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.112239e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 3 3 4 5 5 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 15 15 15 16 16 18 18 19 19 20 21 21 22 23 23 24 24 25 25 26 26 27 27 28 14 14 13 15 13 20 23 17 8 9 10 11 9 12 29 13 30 31 32 33 34 35 36 14 37 16 17 38 18 19 20 39 21 40 22 22 41 42 24 25 26 43 27 44 28 45 28 46 47 1.9126 1.9145 1.3722 1.439 1.2117 1.3911 1.3952 1.1537 1.5147 1.5354 1.5146 1.5159 1.5249 1.4752 1.0838 1.4704 1.0824 1.094 1.0898 1.0943 1.0944 1.0937 1.0909 1.3311 1.0852 1.5268 1.4721 1.0931 1.3907 1.397 1.3919 1.0815 1.3934 1.0838 1.3894 1.3943 1.0836 1.083 1.3952 1.3922 1.3933 1.0825 1.3946 1.0835 1.3946 1.0834 1.3948 1.0841 1.0828 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 13 20 8 8 9 9 10 7 7 9 9 12 7 7 8 8 13 7 7 7 31 31 32 7 7 7 34 34 35 8 8 14 3 3 4 1 1 2 3 3 3 16 16 17 15 15 18 16 16 20 16 16 21 5 5 18 19 19 22 20 20 21 5 5 24 23 23 26 23 23 27 24 24 28 25 25 28 26 26 27 3 5 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 15 23 10 11 10 11 11 12 29 12 29 29 13 30 13 30 30 31 32 33 32 33 33 34 35 36 35 36 36 14 37 37 4 9 9 2 12 12 16 17 38 17 38 38 18 19 19 20 39 39 21 40 40 18 22 22 22 41 41 21 42 42 24 25 25 26 43 43 27 44 44 28 45 45 28 46 46 27 47 47 118.3352 118.5549 117.6292 119.6237 120.094 115.7754 113.6823 121.6753 114.2817 118.4494 114.3833 115.9437 120.9438 115.094 119.2819 117.1709 114.2855 109.199 112.6136 110.2603 108.1824 107.9872 108.4718 109.805 109.8298 112.6235 108.0095 108.2808 108.1661 125.7925 117.2527 116.9507 122.2612 110.0202 127.7144 114.5894 123.7412 121.6694 113.6357 110.8943 103.3065 112.8205 109.2045 106.2627 119.4475 120.3266 120.1804 119.2602 121.4329 119.285 119.6571 120.4916 119.8508 120.4877 118.0795 121.4004 120.6856 119.6858 119.6147 118.7508 119.7045 121.5405 122.1855 116.6547 121.0918 118.9725 120.5207 120.5066 119.2607 119.3765 121.3627 120.6799 119.1106 120.2094 120.3963 119.4435 120.1584 119.5973 120.2638 120.1384 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A81 6 17 15 4 -1 183.0908 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 15 15 13 13 13 23 23 20 20 10 10 11 11 10 10 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 12 12 29 29 7 7 9 9 29 29 7 7 8 8 30 30 8 8 37 37 3 3 17 17 38 38 15 15 19 19 15 15 18 18 16 16 39 39 16 16 40 40 5 5 18 18 19 19 41 41 5 5 25 25 5 5 24 24 23 23 43 43 23 23 44 44 24 24 45 45 25 25 46 3 3 3 3 3 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 13 13 15 15 15 20 20 23 23 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 4 9 16 17 38 18 22 24 25 12 29 12 29 13 30 13 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 13 30 13 30 14 37 14 37 14 37 3 4 3 4 3 4 1 2 1 2 18 19 18 19 18 19 20 39 20 39 21 40 21 40 5 22 5 22 22 41 22 41 21 42 21 42 20 42 20 42 26 43 26 43 27 44 27 44 28 45 28 45 28 46 28 46 27 47 27 47 26 47 26 -3.8402 176.8492 -67.2098 61.1227 174.5953 48.4796 -133.5617 34.0543 -148.916 -142.2508 5.1341 2.7512 150.1362 1.3924 145.5155 -141.2998 2.8233 89.8125 -30.3852 -151.6918 159.3808 39.1831 -82.1235 -57.202 -177.3997 61.2938 -83.3156 158.052 37.4325 -151.9506 89.417 -31.2025 62.9825 -55.6499 -176.2694 136.964 -7.9067 -5.3987 -150.2694 120.2914 -58.9472 -168.3817 12.3797 -26.5902 154.1712 125.1241 -54.139 -165.0983 15.6387 -19.2665 161.4704 -0.5892 179.4922 178.6514 -1.2672 -16.1988 166.2479 -143.5364 38.9103 98.5398 -79.0135 179.9144 1.6318 -2.5286 179.1888 178.0421 -2.229 0.5068 -179.7644 -179.358 2.7521 -1.0381 -178.928 1.37 -179.9894 -178.3606 0.28 -178.8438 1.8798 -0.9047 179.8189 -1.1729 178.0896 -179.8145 -0.552 177.0298 -3.1415 0.13 179.9586 -176.8473 3.0948 0.2171 -179.8407 -0.3326 179.8091 179.8388 -0.0196 -0.367 -179.8839 179.692 0.1752 0.1855 179.9399 -179.9576 -0.2032 0.1688 -179.5859 179.6823 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 814 A 782 A 782 1276 814 126 126 3668.8320644504 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 -0.0621899755 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 3.220356 0.000000 6.832564 7.436826 0.000000 5.474032 7.001681 2.264087 0.000000 7.338970 7.550554 5.031862 5.040576 0.000000 8.774520 10.265288 3.425673 3.425889 7.047720 0.000000 4.389995 5.328598 3.577859 3.190699 7.045641 5.598836 0.000000 3.280059 4.268501 3.736385 2.996518 5.993961 6.094381 1.514654 0.000000 4.789407 5.390817 2.329520 2.410405 5.646615 5.035520 1.535351 1.524916 0.000000 4.873881 6.490036 4.076207 3.166474 7.790154 5.070198 1.514627 2.591538 2.642629 0.000000 5.065859 5.320629 4.495561 4.620599 8.111383 6.668537 1.515912 2.619557 2.584465 2.537038 0.000000 2.873749 2.848323 4.754780 4.319595 6.197140 7.465225 2.610977 1.475245 2.577806 3.871899 3.039895 0.000000 5.572697 6.566353 1.372212 1.211664 5.046461 3.744518 2.615563 2.584752 1.470424 3.051463 3.853213 3.800450 0.000000 1.912647 1.914454 5.976399 5.242392 6.718321 8.529319 3.678119 2.499053 3.831594 4.711223 4.047988 1.331133 4.930370 0.000000 7.877114 8.680676 1.438987 2.713846 4.936457 2.624725 4.862084 4.969711 3.681551 5.083967 5.864704 6.042818 2.414136 7.193455 0.000000 7.899459 8.727788 2.482624 3.042171 3.678629 3.521105 5.677474 5.386397 4.352884 5.975525 6.816184 6.321749 3.067467 7.319853 1.526787 0.000000 8.259230 9.488823 2.397619 2.816719 6.056311 1.153675 5.103219 5.449447 4.277973 4.882103 6.176650 6.728454 2.930096 7.836638 1.472056 2.498281 0.000000 7.213197 7.758596 2.812118 3.249219 2.416093 4.756143 5.568931 4.952185 4.119001 6.141666 6.675868 5.622286 3.138983 6.521621 2.520522 1.390738 3.699612 0.000000 8.921772 9.957543 3.764412 3.990299 4.164813 3.655367 6.894626 6.610467 5.656024 7.002821 8.095728 7.595334 4.287088 8.521372 2.537030 1.396974 2.933618 2.416423 0.000000 7.637886 8.182838 4.195764 4.270334 1.391117 5.794422 6.694959 5.868350 5.278226 7.257447 7.845484 6.383367 4.368379 7.085274 3.799108 2.400832 4.831547 1.391934 2.773899 0.000000 9.282547 10.290189 4.887042 4.879238 3.656729 4.956111 7.841358 7.330626 6.553176 8.016364 9.088103 8.177573 5.264416 8.964937 3.815346 2.412319 4.291948 2.785614 1.393366 2.395498 0.000000 8.689454 9.477011 5.073038 5.002964 2.384404 5.899037 7.761293 7.012520 6.402083 8.134764 8.985717 7.646193 5.307091 8.318003 4.322929 2.796346 5.091073 2.425564 2.422501 1.389449 1.394318 0.000000 6.061452 6.249144 5.031909 4.733740 1.395201 7.334111 6.313900 5.080433 5.042028 7.141264 7.358203 5.101835 4.725774 5.464254 5.286144 4.266776 6.362586 2.938146 4.997896 2.395263 4.695490 3.525678 0.000000 5.030566 5.870453 4.806274 3.910263 2.442722 6.816722 5.579516 4.290048 4.501919 6.223908 6.778161 4.503957 4.156285 4.776580 5.137392 4.253898 5.969938 3.153507 4.989349 2.890532 4.836459 3.886806 1.395196 0.000000 6.136174 5.659028 5.846558 5.763487 2.372269 8.496313 6.766618 5.460297 5.553427 7.792729 7.600340 5.096747 5.562636 5.304849 6.297107 5.415015 7.478093 4.034341 6.242904 3.585121 5.951763 4.729548 1.392220 2.427143 0.000000 3.814319 4.743445 5.456132 4.359792 3.697244 7.598105 5.311000 3.856037 4.522110 6.011781 6.418824 3.779531 4.562966 3.715380 6.054168 5.404931 6.810663 4.353218 6.243570 4.260158 6.188568 5.277336 2.402349 1.393344 2.789206 0.000000 5.180792 4.485684 6.392307 6.072547 3.654236 9.130480 6.545927 5.125160 5.570481 7.620265 7.283210 4.471941 5.871138 4.374959 7.064388 6.358085 8.161795 5.028863 7.281539 4.759025 7.091151 5.923401 2.404413 2.794460 1.394594 2.410742 0.000000 3.909614 3.915929 6.220481 5.460068 4.173924 8.729539 5.836938 4.336474 5.084638 6.767169 6.690402 3.761711 5.426157 3.458739 6.961268 6.358494 7.868152 5.165025 7.286904 5.035103 7.197292 6.156109 2.780839 2.422665 2.420455 1.394606 1.394755 0.000000 2.906135 4.657024 4.031695 2.653123 5.822073 5.932440 2.195183 1.083776 2.205564 2.688141 3.508923 2.179418 2.709776 2.770396 5.051656 5.287555 5.377778 4.886035 6.372885 5.662941 7.001398 6.691985 4.885997 3.854591 5.436692 3.379275 5.106125 4.125586 0.000000 5.372238 5.329856 2.433946 3.277799 5.659128 5.570613 2.222259 2.237038 1.082380 3.518453 2.681951 2.746722 2.154730 4.071771 3.857873 4.554848 4.702344 4.206414 5.931747 5.387374 6.817118 6.597404 5.113256 4.853564 5.432270 4.922389 5.498064 5.253873 3.104284 0.000000 4.660289 6.452089 5.155014 4.124097 8.636913 6.027618 2.140244 3.082035 3.520358 1.093969 2.758155 4.132323 4.088854 4.731967 6.173104 7.022951 5.926394 7.131519 8.028051 8.188082 8.998032 9.074552 7.877460 6.883605 8.453123 6.482053 8.124712 7.162643 3.115665 4.341192 0.000000 4.780959 6.767772 3.951424 2.491370 7.288452 4.562625 2.179679 2.726277 2.830887 1.089756 3.491986 4.139602 2.788957 4.888801 4.746565 5.461661 4.428851 5.674906 6.364843 6.694332 7.310659 7.460994 6.684098 5.658287 7.481163 5.533342 7.381129 6.467886 2.412063 3.860904 1.768713 0.000000 5.959349 7.398181 4.023056 3.519474 8.292036 4.622800 2.153968 3.466946 3.088475 1.094326 2.806139 4.731907 3.301960 5.682109 4.931413 6.039965 4.560535 6.409296 7.020235 7.623925 8.160329 8.434428 7.787625 6.960725 8.485967 6.898528 8.431508 7.674758 3.671272 3.809520 1.770224 1.772232 0.000000 4.800545 5.180378 5.502057 5.332177 8.889093 7.468346 2.149407 3.069799 3.465453 2.812847 1.094410 3.293144 4.722443 3.991672 6.846283 7.752500 7.064865 7.580323 9.003985 8.689563 9.961905 9.827979 8.026808 7.345698 8.215082 6.807724 7.738382 7.021543 3.819989 3.673589 2.588116 3.796281 3.204680 0.000000 6.106298 6.377872 4.514635 4.925098 8.660905 6.399057 2.149206 3.500249 3.076853 2.756555 1.093722 4.076831 4.112016 5.134393 5.806399 6.948507 5.995117 6.994951 8.189098 8.257773 9.294210 9.333985 8.044075 7.512784 8.359160 7.294495 8.165112 7.637893 4.327565 3.091299 3.054215 3.776831 2.579082 1.770343 0.000000 5.196115 4.796271 4.595927 5.030343 7.844283 7.210416 2.181847 2.801294 2.705655 3.492459 1.090937 2.763705 4.110390 3.819804 6.025355 6.888138 6.574352 6.582770 8.235369 7.712605 9.162148 8.940326 7.071447 6.666680 7.139387 6.297086 6.799807 6.369596 3.842853 2.401191 3.779804 4.339854 3.789639 1.771126 1.769287 0.000000 3.855703 2.904670 4.737602 4.812398 6.250079 7.752884 2.994737 2.195462 2.735692 4.441206 3.040214 1.085160 4.056348 2.063697 6.086413 6.424263 6.928985 5.675265 7.765767 6.485562 8.372979 7.815103 5.237584 4.916726 5.058605 4.341718 4.508453 4.117146 3.091480 2.460478 4.786539 4.841184 5.138390 3.448255 3.987386 2.393547 0.000000 8.757917 9.287778 1.997432 3.753864 5.425181 3.091379 5.504021 5.728318 4.319374 5.814885 6.300566 6.700341 3.260845 7.912935 1.093142 2.150359 2.064746 3.083667 2.960120 4.311904 4.219789 4.784183 5.911176 5.962678 6.813029 6.910484 7.657577 7.704709 5.950620 4.258621 6.907803 5.616353 5.531153 7.339046 6.113826 6.367900 6.588848 0.000000 6.558825 6.826290 2.454067 3.121428 2.639210 5.129546 4.853733 4.181112 3.346021 5.644421 5.848141 4.707830 2.690767 5.661778 2.735938 2.161614 4.029647 1.081506 3.405620 2.140061 3.866850 3.395393 2.735895 2.973108 3.584753 3.944133 4.426765 4.581350 4.290635 3.288026 6.606031 5.327856 5.971758 6.757098 6.231472 5.649275 4.660544 3.256736 0.000000 9.590811 10.765937 4.130456 4.377873 5.248449 3.104756 7.265222 7.175177 6.148993 7.195329 8.445451 8.275857 4.721648 9.247749 2.745146 2.159305 2.653962 3.400681 1.083788 3.857569 2.149270 3.401096 6.054713 5.956480 7.305058 7.157496 8.309929 8.250391 6.934010 6.468141 8.219999 6.553880 7.071267 9.351604 8.418290 8.679378 8.465034 3.030425 4.307789 0.000000 10.182703 11.308957 5.854820 5.758800 4.528682 5.431181 8.805797 8.325441 7.566091 8.876423 10.078682 9.208917 6.233487 9.965753 4.682526 3.393575 4.943806 3.869185 2.147341 3.378844 1.083580 2.147438 5.610809 5.731044 6.862088 7.075051 8.014538 8.112157 7.938525 7.864924 9.843084 8.118980 8.983846 10.940393 10.253591 10.194815 9.436899 5.020092 4.950405 2.469455 0.000000 9.182516 9.940809 6.119323 5.932202 2.597021 6.906426 8.661543 7.803474 7.315597 9.050972 9.896310 8.335856 6.283927 8.889327 5.405677 3.879078 6.144217 3.400190 3.411424 2.143559 2.167234 1.083021 3.769944 4.234319 4.863559 5.587631 6.075961 6.385530 7.429702 7.507311 9.951288 8.344596 9.410335 10.704137 10.301684 9.819636 8.522007 5.848872 4.276850 4.305092 2.496403 0.000000 5.379049 6.651012 4.519094 3.336927 2.700163 6.031338 5.550745 4.424261 4.506575 5.955734 6.885893 4.961127 3.849710 5.334581 4.634829 3.692887 5.276518 2.862065 4.264401 2.646595 4.141964 3.398439 2.156931 1.082490 3.407460 2.155113 3.876948 3.404656 3.837787 5.018169 6.663029 5.247222 6.626044 7.476159 7.530196 6.926088 5.466159 5.550283 2.977711 5.163450 4.986460 3.840820 0.000000 7.134453 6.330398 6.318023 6.540513 2.568212 9.038524 7.533073 6.307506 6.244104 8.623787 8.267937 5.894350 6.239475 6.163120 6.692144 5.773967 7.971944 4.389348 6.549524 3.851326 6.183866 4.922253 2.142939 3.401022 1.083496 3.872536 2.166036 3.409895 6.384160 5.973528 9.327964 8.359999 9.249555 8.938150 8.970742 7.716950 5.695427 7.059948 3.983299 7.620704 7.059130 4.971020 4.291500 0.000000 3.129876 4.800737 5.672977 4.198212 4.577374 7.496545 5.054068 3.639088 4.535741 5.544752 6.240280 3.734202 4.585816 3.529067 6.292531 5.769272 6.839221 4.911563 6.563765 4.934028 6.596771 5.839731 3.381883 2.141044 3.872620 1.083436 3.395307 2.153899 2.924268 5.132417 5.894425 4.991847 6.499341 6.505176 7.134159 6.280089 4.520492 7.237012 4.555631 7.381221 7.436342 6.187730 2.469983 4.955898 0.000000 5.628015 4.333363 7.205194 7.031321 4.516583 10.091777 7.182423 5.789480 6.276020 8.352629 7.745052 4.908171 6.732068 4.683218 7.948871 7.297331 9.099057 5.950754 8.251942 5.689256 8.055077 6.856443 3.385461 3.878532 2.146273 3.395548 1.084085 2.154031 5.884984 6.081921 8.800311 8.209734 9.168495 8.147162 8.649426 7.149347 4.798523 8.469824 5.285761 9.286417 8.976386 6.961391 4.961017 2.491476 4.295109 0.000000 3.332249 3.203632 6.932129 6.071195 5.256512 9.438643 5.996817 4.498358 5.493099 6.922300 6.726617 3.699145 6.030666 3.026383 7.784849 7.297324 8.625892 6.154182 8.259565 6.096688 8.219962 7.211064 3.863605 3.403090 3.401098 2.153923 2.152730 1.082770 4.303163 5.684983 7.160049 6.699485 7.897210 6.895677 7.745299 6.405981 4.125887 8.545292 5.514779 9.190667 9.130095 7.437107 4.298685 4.306776 2.485449 2.483040 0.000000 C22H19Br2NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 486.0482999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nBr0Br0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.3772,-.3664,1.7756;-4.4457,.6961,-1.0705;2.5862,-1.7159,-1.2741;1.8842,-1.5788,.874;2.6321,3.2398,-.4027;4.8049,-3.365,.749;-.6519,-2.9936,-.4477;-.9533,-1.5533,-.0886;.2907,-1.8734,-.9103;-.2338,-3.9239,.672;-1.4506,-3.6763,-1.5404;-2.0496,-.807,-.7347;1.6183,-1.7028,-.3016;-3.0934,-.2631,-.113;3.9524,-1.4928,-.8811;4.2195,-.0786,-.3713;4.4054,-2.5329,.057;3.2972,.9286,-.6341;5.4041,.214,.309;3.5437,2.216,-.166;5.652,1.5182,.7322;4.7174,2.5285,.5089;1.2835,3.008,-.1304;.8673,2.1966,.9255;.3609,3.6795,-.928;-.4968,2.061,1.1753;-1.0007,3.5396,-.6608;-1.4342,2.7299,.3888;-.7533,-1.3008,.9462;.2545,-1.651,-1.969;-1.1242,-4.3902,1.1037;.2997,-3.4068,1.4693;.4096,-4.7194,.2835;-2.39,-4.0586,-1.1292;-.8857,-4.5242,-1.9382;-1.6869,-3.0065,-2.3684;-2.0097,-.7005,-1.8139;4.51,-1.6523,-1.8076;2.3798,.7273,-1.1704;6.1281,-.5662,.5131;6.5707,1.7456,1.2597;4.8822,3.5401,.8588;1.5926,1.6781,1.5394;.7149,4.3005,-1.7424;-.8226,1.4289,1.9928;-1.7217,4.0596,-1.2812;-2.4927,2.6189,.5884; 0.1904870 0.0844559 0.0671149 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= 1.19D-06 NBF= 782 NBsUse= 780 1.00D-06 EigRej= 9.19D-07 NBFU= 780 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 787 783 783 783 787 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -6278.80176927784 -6278.80176928 1 6.267788223292e+03 -2.227365218970e+04 6.058278722557e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245379432 LenY= 4244716022 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 47. Will process 48 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 14539 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 141 IRICut= 352 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 8.24D-14 1.00D-09 XBig12= 3.76D+02 6.22D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 8.24D-14 1.00D-09 XBig12= 5.50D+01 9.04D-01. 141 vectors produced by pass 2 Test12= 8.24D-14 1.00D-09 XBig12= 7.75D-01 6.32D-02. 141 vectors produced by pass 3 Test12= 8.24D-14 1.00D-09 XBig12= 9.28D-03 1.09D-02. 141 vectors produced by pass 4 Test12= 8.24D-14 1.00D-09 XBig12= 4.26D-05 3.98D-04. 134 vectors produced by pass 5 Test12= 8.24D-14 1.00D-09 XBig12= 7.21D-08 1.82D-05. 63 vectors produced by pass 6 Test12= 8.24D-14 1.00D-09 XBig12= 1.19D-10 6.09D-07. 3 vectors produced by pass 7 Test12= 8.24D-14 1.00D-09 XBig12= 1.92D-13 2.56D-08. 1 vectors produced by pass 8 Test12= 8.24D-14 1.00D-09 XBig12= 3.75D-16 1.22D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 906 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 436.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 507.820 -45.309 422.362 22.749 -23.446 380.678 526.884 -48.028 448.716 23.922 -33.472 436.919 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT231779.200S 2023-05-11T08:44:14.000 -482.84755 -482.84565 -62.50028 -62.49835 -56.32075 -56.31887 -56.31673 -56.31658 -56.31474 -56.31467 -19.19491 -19.17251 -19.13611 -14.33560 -10.32701 -10.29380 -10.27680 -10.24710 -10.24333 -10.23636 -10.21062 -10.21000 -10.20371 -10.20185 -10.20008 -10.18666 -10.18638 -10.18389 -10.18244 -10.17982 -10.17968 -10.17845 -10.17753 -10.17353 -10.16068 -10.15901 -8.70996 -8.70798 -6.54167 -6.53985 -6.52831 -6.52796 -6.52616 -6.52600 -2.65253 -2.65067 -2.64873 -2.64849 -2.64675 -2.64665 -2.63788 -2.63787 -2.63577 -2.63577 -1.13330 -1.08671 -1.04926 -0.93542 -0.90169 -0.88084 -0.86640 -0.86130 -0.81586 -0.78984 -0.77153 -0.76434 -0.75837 -0.75528 -0.74021 -0.72839 -0.69395 -0.67672 -0.64499 -0.62667 -0.61591 -0.60926 -0.59525 -0.57847 -0.56027 -0.55889 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2.35941 2.36458 2.38327 2.40617 2.41447 2.42185 2.42611 2.44957 2.46487 2.47148 2.48226 2.49396 2.50203 2.50820 2.51030 2.51974 2.53234 2.54339 2.55700 2.56973 2.57596 2.59240 2.62536 2.63302 2.63966 2.64934 2.65929 2.66456 2.67486 2.67851 2.69316 2.70210 2.71057 2.71969 2.72717 2.73446 2.74180 2.74749 2.74918 2.76164 2.76638 2.77512 2.77909 2.78402 2.78609 2.78949 2.79684 2.80383 2.81291 2.81458 2.82247 2.82607 2.83427 2.85032 2.85794 2.86124 2.87282 2.87943 2.88303 2.89138 2.90118 2.91582 2.92429 2.93828 2.94574 2.95153 2.95501 2.95838 2.98224 2.98637 2.99315 3.00961 3.02006 3.02396 3.04844 3.06563 3.07024 3.08568 3.09117 3.10118 3.10925 3.12181 3.12668 3.13079 3.14697 3.16383 3.17922 3.18429 3.20159 3.20765 3.22059 3.22451 3.25538 3.26937 3.28257 3.33397 3.35557 3.36680 3.37397 3.38655 3.40253 3.41719 3.45720 3.47813 3.52926 3.54889 3.56199 3.58214 3.61414 3.62766 3.64528 3.65364 3.67115 3.69993 3.71475 3.73803 3.76943 3.80256 3.82863 3.84189 3.84745 3.85694 3.93817 3.99208 4.00259 4.01028 4.02529 4.04074 4.08321 4.10759 4.13408 4.13859 4.14154 4.16319 4.16704 4.17593 4.18141 4.18858 4.20314 4.21149 4.22737 4.24200 4.26333 4.27106 4.31701 4.32324 4.41092 4.53061 4.55094 4.55876 4.58117 4.62562 4.84509 4.85096 5.10031 5.15511 5.15868 5.30351 5.40797 5.43906 5.65999 5.86143 5.89035 6.78046 6.80980 7.58659 7.59826 7.60310 7.65008 7.73109 7.73574 23.56025 23.58971 23.62648 23.76482 23.79899 23.86367 23.88419 23.94510 23.96573 23.96626 23.97582 23.98621 23.99743 24.01858 24.07532 24.07803 24.09420 24.10381 24.18547 24.19704 24.20852 24.32669 35.86816 48.03148 48.05789 49.93417 49.98228 50.02216 289.78016 289.79400 289.79884 289.85361 289.94461 289.954401020 .848701020 .88201 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 -0.001196 0.025789 0.129209 -0.249566 -0.033404 -0.383499 0.475707 0.445405 -0.606392 -0.560392 -0.519094 -0.476003 -0.570940 -0.036301 0.477172 0.849265 -0.056579 0.792183 -0.718764 -0.904286 -0.374301 -0.249034 -0.740822 0.257519 -0.194298 0.200632 -0.423424 0.048069 0.185406 0.217690 0.166571 0.156937 0.166143 0.165958 0.169969 0.158366 0.196290 0.269559 0.194248 0.174505 0.175154 0.169309 0.187530 0.165097 0.161084 0.169695 0.147831 -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 -0.001196 0.025789 0.129209 -0.249566 -0.033404 -0.383499 0.475707 0.630811 -0.388702 -0.070740 -0.024801 -0.279712 -0.570940 -0.036301 0.746730 0.849265 -0.056579 0.986430 -0.544258 -0.904286 -0.199147 -0.079725 -0.740822 0.445050 -0.029200 0.361716 -0.253730 0.195900 0.00000 -3.31776032e-01 -1.64363043e-02 -2.11843066e+00 5.07820031e+02 -4.53087862e+01 4.22361968e+02 2.27485364e+01 -2.34458423e+01 3.80678196e+02 -3.5753 -0.0034 -0.0030 0.0021 5.4536 6.2014 17.5377 21.5668 26.3611 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 17.0823 21.5163 26.3047 32.8257 41.9737 45.5438 56.9128 63.3647 73.2586 87.7374 102.7896 111.4350 137.8087 149.2731 163.2391 179.1872 186.0826 211.3881 216.7122 230.9697 240.0239 252.0131 270.0328 289.0083 303.0363 320.9877 348.6087 359.5841 390.8094 401.8811 419.2206 424.5543 434.2298 448.0785 451.4228 473.3049 503.0247 530.5126 539.7756 561.0626 582.4289 608.4637 624.4161 634.7988 661.9655 681.3774 702.5327 707.6243 728.0222 737.6557 771.5366 777.3206 799.0224 825.3079 839.2200 840.5479 855.6815 888.4017 894.3509 915.0140 918.7460 926.1904 946.4234 952.6340 983.9387 988.3618 991.8526 1000.3169 1007.4756 1008.9380 1013.6301 1015.5727 1018.5051 1044.5990 1045.7704 1067.3483 1101.1256 1103.1904 1110.6592 1124.1690 1151.5769 1161.4722 1175.0609 1178.8477 1193.1666 1195.7663 1235.0414 1250.5129 1269.9969 1298.4650 1305.3098 1308.8400 1311.5759 1329.6320 1349.2620 1351.3133 1365.4583 1376.3921 1412.5137 1419.9847 1448.4680 1465.9282 1473.0291 1478.1367 1482.0004 1489.0257 1497.2247 1514.9854 1519.1273 1622.0110 1625.5299 1639.0897 1642.9750 1653.6050 1728.7958 2318.2190 3025.6816 3029.2172 3081.0429 3082.6849 3085.8469 3115.1805 3123.7506 3159.1748 3169.0483 3175.2289 3179.8284 3183.8869 3185.4658 3191.8089 3193.1354 3199.2949 3203.4975 3204.9971 3210.4626 5.4853 9.1163 5.4289 12.3137 4.5668 6.8577 7.6884 6.2887 6.4762 5.5536 7.0239 8.9526 9.0825 4.3086 3.1506 3.9309 5.8236 1.4019 4.8840 2.2620 3.5266 4.0079 4.2577 3.2871 7.2774 5.1934 3.8289 5.6126 3.4768 4.0113 4.5779 3.0012 4.1373 4.2038 3.4986 6.1012 3.4241 3.8060 4.4302 4.7306 7.8023 6.8775 5.8318 6.2369 4.4365 6.2298 2.5213 2.1194 4.5625 3.9401 2.4049 2.3878 3.1117 2.7177 4.5598 1.2510 4.0220 3.6740 1.7172 1.7790 1.4265 1.5809 3.0998 3.5089 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Gaussian 16 11-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C22H19Br2NO3)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 486.0482999999997 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oldchk=/home/valentin/Almacen/Insecticides/G3/Deltamethrin-trans/gaussian/water #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Deltamethrin-trans/ CONF7 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 79 79 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 24.5000000 24.5000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 814 A 782 A 782 1276 814 126 126 3668.8320644504 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 -0.0621899755 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.220356 0.000000 6.832564 7.436826 0.000000 5.474032 7.001681 2.264087 0.000000 7.338970 7.550554 5.031862 5.040576 0.000000 8.774520 10.265288 3.425673 3.425889 7.047720 0.000000 4.389995 5.328598 3.577859 3.190699 7.045641 5.598836 0.000000 3.280059 4.268501 3.736385 2.996518 5.993961 6.094381 1.514654 0.000000 4.789407 5.390817 2.329520 2.410405 5.646615 5.035520 1.535351 1.524916 0.000000 4.873881 6.490036 4.076207 3.166474 7.790154 5.070198 1.514627 2.591538 2.642629 0.000000 5.065859 5.320629 4.495561 4.620599 8.111383 6.668537 1.515912 2.619557 2.584465 2.537038 0.000000 2.873749 2.848323 4.754780 4.319595 6.197140 7.465225 2.610977 1.475245 2.577806 3.871899 3.039895 0.000000 5.572697 6.566353 1.372212 1.211664 5.046461 3.744518 2.615563 2.584752 1.470424 3.051463 3.853213 3.800450 0.000000 1.912647 1.914454 5.976399 5.242392 6.718321 8.529319 3.678119 2.499053 3.831594 4.711223 4.047988 1.331133 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AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nBr0Br0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.3772,-.3664,1.7756;-4.4457,.6961,-1.0705;2.5862,-1.7159,-1.2741;1.8842,-1.5788,.874;2.6321,3.2398,-.4027;4.8049,-3.365,.749;-.6519,-2.9936,-.4477;-.9533,-1.5533,-.0886;.2907,-1.8734,-.9103;-.2338,-3.9239,.672;-1.4506,-3.6763,-1.5404;-2.0496,-.807,-.7347;1.6183,-1.7028,-.3016;-3.0934,-.2631,-.113;3.9524,-1.4928,-.8811;4.2195,-.0786,-.3713;4.4054,-2.5329,.057;3.2972,.9286,-.6341;5.4041,.214,.309;3.5437,2.216,-.166;5.652,1.5182,.7322;4.7174,2.5285,.5089;1.2835,3.008,-.1304;.8673,2.1966,.9255;.3609,3.6795,-.928;-.4968,2.061,1.1753;-1.0007,3.5396,-.6608;-1.4342,2.7299,.3888;-.7533,-1.3008,.9462;.2545,-1.651,-1.969;-1.1242,-4.3902,1.1037;.2997,-3.4068,1.4693;.4096,-4.7194,.2835;-2.39,-4.0586,-1.1292;-.8857,-4.5242,-1.9382;-1.6869,-3.0065,-2.3684;-2.0097,-.7005,-1.8139;4.51,-1.6523,-1.8076;2.3798,.7273,-1.1704;6.1281,-.5662,.5131;6.5707,1.7456,1.2597;4.8822,3.5401,.8588;1.5926,1.6781,1.5394;.7149,4.3005,-1.7424;-.8226,1.4289,1.9928;-1.7217,4.0596,-1.2812;-2.4927,2.6189,.5884; 0.1904870 0.0844559 0.0671149 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= 1.19D-06 NBF= 782 NBsUse= 780 1.00D-06 EigRej= 9.19D-07 NBFU= 780 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 787 783 783 783 787 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -6278.80176927768 -6278.80176928 1 6.267788224719e+03 -2.227365219187e+04 6.058278723304e+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. PT1801.500S 2023-05-11T08:45:35.000 -482.84755 -482.84565 -62.50028 -62.49835 -56.32075 -56.31887 -56.31673 -56.31658 -56.31474 -56.31467 -19.19491 -19.17251 -19.13611 -14.33560 -10.32701 -10.29380 -10.27680 -10.24710 -10.24333 -10.23636 -10.21062 -10.21000 -10.20371 -10.20185 -10.20008 -10.18666 -10.18638 -10.18389 -10.18244 -10.17982 -10.17968 -10.17845 -10.17753 -10.17353 -10.16068 -10.15901 -8.70996 -8.70798 -6.54167 -6.53985 -6.52831 -6.52796 -6.52616 -6.52600 -2.65253 -2.65067 -2.64873 -2.64849 -2.64675 -2.64665 -2.63788 -2.63787 -2.63577 -2.63577 -1.13330 -1.08671 -1.04926 -0.93542 -0.90169 -0.88084 -0.86640 -0.86130 -0.81586 -0.78984 -0.77153 -0.76434 -0.75837 -0.75528 -0.74021 -0.72839 -0.69395 -0.67672 -0.64499 -0.62667 -0.61591 -0.60926 -0.59525 -0.57847 -0.56027 -0.55889 -0.52458 -0.51843 -0.51443 -0.49807 -0.49468 -0.48876 -0.48294 -0.48118 -0.47702 -0.46607 -0.45304 -0.44754 -0.44033 -0.43774 -0.43062 -0.42900 -0.41769 -0.41240 -0.40597 -0.40491 -0.39821 -0.39443 -0.38623 -0.38360 -0.38240 -0.37827 -0.37431 -0.37168 -0.36685 -0.36220 -0.35746 -0.35226 -0.34884 -0.34078 -0.33664 -0.32218 -0.31850 -0.30943 -0.30766 -0.29629 -0.28985 -0.27183 -0.26371 -0.26280 -0.24678 -0.23388 -0.05181 -0.03685 -0.03236 -0.02759 -0.02021 -0.01682 -0.01355 -0.00826 -0.00744 0.00189 0.00700 0.01255 0.01544 0.01733 0.02549 0.02676 0.03313 0.03666 0.03867 0.04287 0.04421 0.04768 0.05259 0.05305 0.05559 0.06223 0.06463 0.06579 0.06974 0.07065 0.07213 0.07850 0.08090 0.08302 0.08673 0.09023 0.09244 0.09525 0.09687 0.09976 0.10289 0.10610 0.10760 0.10963 0.11059 0.11234 0.12114 0.12282 0.12575 0.12773 0.12934 0.13054 0.13257 0.13736 0.13940 0.14065 0.14344 0.14489 0.14692 0.15230 0.15380 0.15646 0.15932 0.15981 0.16261 0.16618 0.16955 0.17226 0.17298 0.17638 0.17841 0.18394 0.18504 0.18785 0.18991 0.19059 0.19336 0.19508 0.19952 0.20230 0.20316 0.20757 0.20916 0.21129 0.21286 0.21515 0.21709 0.21979 0.22261 0.22509 0.22776 0.23058 0.23235 0.23315 0.23593 0.23746 0.23832 0.24342 0.24582 0.24622 0.24745 0.24888 0.25145 0.25375 0.25664 0.25943 0.26161 0.26208 0.26557 0.26799 0.27013 0.27190 0.27326 0.27536 0.27676 0.27913 0.28089 0.28557 0.28776 0.29013 0.29145 0.29426 0.29652 0.29727 0.30349 0.30684 0.30744 0.31115 0.31648 0.31811 0.32135 0.32430 0.32727 0.33053 0.33627 0.33942 0.34027 0.34657 0.34888 0.35415 0.35509 0.35821 0.36076 0.36529 0.36588 0.37116 0.37389 0.38053 0.38186 0.38671 0.39526 0.39895 0.40536 0.40799 0.41252 0.41589 0.41794 0.42097 0.42599 0.43538 0.43811 0.44140 0.45069 0.46302 0.46511 0.46936 0.47392 0.47850 0.48280 0.48819 0.49024 0.50111 0.51112 0.51924 0.52469 0.52589 0.53793 0.54018 0.54497 0.55009 0.55734 0.56183 0.56592 0.57029 0.57419 0.57471 0.57798 0.58361 0.58731 0.58861 0.59096 0.59310 0.59757 0.60287 0.60834 0.61161 0.61409 0.61810 0.62241 0.62616 0.63033 0.63723 0.64487 0.64854 0.65091 0.65514 0.66335 0.66592 0.66873 0.67302 0.67662 0.67910 0.68571 0.68814 0.69221 0.69559 0.69646 0.70018 0.70374 0.70769 0.71008 0.71376 0.71624 0.72083 0.72613 0.73323 0.73699 0.73943 0.74179 0.74350 0.74818 0.75388 0.76248 0.76277 0.76836 0.76982 0.77368 0.77734 0.78026 0.78438 0.79386 0.79546 0.79846 0.80132 0.80421 0.80946 0.81224 0.81667 0.82476 0.82645 0.83270 0.84204 0.84498 0.84625 0.85472 0.86062 0.86220 0.86516 0.87539 0.88203 0.89070 0.89973 0.90317 0.91626 0.92300 0.92503 0.92693 0.93364 0.93702 0.94213 0.94780 0.95393 0.95676 0.96167 0.96941 0.97386 0.97643 0.98556 0.98798 0.99453 1.01037 1.02183 1.02244 1.03050 1.03920 1.04583 1.05268 1.05524 1.06364 1.06635 1.07807 1.08119 1.08852 1.09790 1.10233 1.10468 1.11160 1.11771 1.12508 1.13535 1.14159 1.15262 1.16120 1.17013 1.17742 1.19197 1.19835 1.20554 1.21308 1.21753 1.23931 1.26612 1.28031 1.29023 1.29538 1.31055 1.31667 1.32381 1.32847 1.33828 1.34869 1.35801 1.37000 1.38419 1.39133 1.40323 1.41595 1.42503 1.43939 1.44185 1.45921 1.46274 1.46687 1.47504 1.47643 1.49209 1.50230 1.51112 1.51852 1.52431 1.52720 1.53345 1.53808 1.54504 1.55387 1.55824 1.56748 1.56835 1.58053 1.58382 1.58690 1.59235 1.59955 1.60009 1.60916 1.61352 1.62935 1.64329 1.65147 1.65827 1.66454 1.66971 1.67180 1.67796 1.68313 1.68885 1.69315 1.70189 1.70980 1.71576 1.72142 1.72591 1.73696 1.74304 1.74613 1.75680 1.76564 1.76808 1.77002 1.78773 1.79030 1.80282 1.80689 1.81576 1.82573 1.83337 1.84331 1.85038 1.85838 1.87027 1.87786 1.88202 1.89879 1.90411 1.90936 1.91427 1.91854 1.93203 1.93552 1.94175 1.94640 1.95462 1.95877 1.96366 1.96576 1.98720 1.99003 1.99502 2.00275 2.00550 2.01032 2.01729 2.02084 2.03112 2.03576 2.03917 2.04299 2.05169 2.06035 2.07145 2.07821 2.08119 2.08434 2.08875 2.09768 2.10125 2.10445 2.11828 2.12258 2.13546 2.13950 2.14935 2.17116 2.17793 2.18231 2.19112 2.20731 2.22162 2.23274 2.24353 2.25848 2.27760 2.28856 2.29781 2.34213 2.34465 2.34570 2.35941 2.36458 2.38327 2.40617 2.41447 2.42185 2.42611 2.44957 2.46487 2.47148 2.48226 2.49396 2.50203 2.50820 2.51030 2.51974 2.53234 2.54339 2.55700 2.56973 2.57596 2.59240 2.62536 2.63302 2.63966 2.64934 2.65929 2.66456 2.67486 2.67851 2.69316 2.70210 2.71057 2.71969 2.72717 2.73446 2.74180 2.74749 2.74918 2.76164 2.76638 2.77512 2.77909 2.78402 2.78609 2.78949 2.79684 2.80383 2.81291 2.81458 2.82247 2.82607 2.83427 2.85032 2.85794 2.86124 2.87282 2.87943 2.88303 2.89138 2.90118 2.91582 2.92429 2.93828 2.94574 2.95153 2.95501 2.95838 2.98224 2.98637 2.99315 3.00961 3.02006 3.02396 3.04844 3.06563 3.07024 3.08568 3.09117 3.10118 3.10925 3.12181 3.12668 3.13079 3.14697 3.16383 3.17922 3.18429 3.20159 3.20765 3.22059 3.22451 3.25538 3.26937 3.28257 3.33397 3.35557 3.36680 3.37397 3.38655 3.40253 3.41719 3.45720 3.47813 3.52926 3.54889 3.56199 3.58214 3.61414 3.62766 3.64528 3.65364 3.67115 3.69993 3.71475 3.73803 3.76943 3.80256 3.82863 3.84189 3.84745 3.85694 3.93817 3.99208 4.00259 4.01028 4.02529 4.04074 4.08321 4.10759 4.13408 4.13859 4.14154 4.16319 4.16704 4.17593 4.18141 4.18858 4.20314 4.21149 4.22737 4.24200 4.26333 4.27106 4.31701 4.32324 4.41092 4.53061 4.55094 4.55876 4.58117 4.62562 4.84509 4.85096 5.10031 5.15511 5.15868 5.30351 5.40797 5.43906 5.65999 5.86143 5.89035 6.78046 6.80980 7.58659 7.59826 7.60310 7.65008 7.73109 7.73574 23.56025 23.58971 23.62648 23.76482 23.79899 23.86367 23.88419 23.94510 23.96573 23.96626 23.97582 23.98621 23.99743 24.01858 24.07532 24.07803 24.09420 24.10381 24.18547 24.19704 24.20852 24.32669 35.86816 48.03148 48.05789 49.93417 49.98228 50.02216 289.78016 289.79400 289.79884 289.85361 289.94461 289.954401020 .848701020 .88201 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 -0.001196 0.025789 0.129209 -0.249566 -0.033404 -0.383499 0.475706 0.445405 -0.606392 -0.560392 -0.519094 -0.476003 -0.570940 -0.036301 0.477172 0.849265 -0.056579 0.792183 -0.718764 -0.904286 -0.374301 -0.249034 -0.740822 0.257519 -0.194298 0.200632 -0.423424 0.048069 0.185406 0.217690 0.166571 0.156937 0.166143 0.165958 0.169969 0.158366 0.196291 0.269559 0.194248 0.174505 0.175154 0.169309 0.187530 0.165097 0.161084 0.169695 0.147831 -0.00000 -0.8433 -0.0418 -5.3845 5.4503 -192.7610 -199.7580 -185.0011 17.7443 -7.7891 11.3972 -0.2543 -7.2513 7.5056 17.7443 -7.7891 11.3972 -147.1394 13.5609 7.7739 -177.2015 104.0079 -33.0609 -94.2269 5.4348 -41.8551 63.0659 -11202.9283 -5985.3979 -1241.7854 419.8176 -84.8603 269.0077 -11.2928 -102.0352 -38.4012 -3217.9957 -2119.5330 -1175.1828 262.2409 -67.2533 6.5367 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-329 VALENTIN 2023-05-11T00:00:00.000 0 Wavefunction Deltamethrin-trans/ CONF7 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-6278.8017693 RMSD=4.466e-09 Dipole=-0.1844474,0.3687447,2.1043053 Quadrupole=-4.4444425,2.0918943,2.3525481,-11.4952104,9.62577,8.3588336 PG=C01 [X(C22H19Br2N1O3)] 0 -3.2245942424 0.7782753202 -1.8490219939 0 -4.2931304137 0.3473645189 1.1581754236 0 3.0720009972 1.2944802937 0.7529685732 0 2.2192669289 1.0134465867 -1.3254810003 0 2.095390056 -3.6395917604 0.6087621082 0 5.4337588019 2.1732416502 -1.5676164079 0 0.0981541313 3.0763757902 -0.1314275908 0 -0.5006035438 1.6916660164 -0.2664984449 0 0.8324658584 1.8618067815 0.4541593573 0 0.6161225604 3.7433697908 -1.3887746533 0 -0.4798587193 4.0473826814 0.8790352003 0 -1.6770678553 1.2762355329 0.5207100929 0 2.0591741944 1.3460658001 -0.171416327 0 -2.8448435465 0.8755870771 0.0230190769 0 4.3402052879 0.7491229408 0.3468574783 0 4.2932492108 -0.7454154383 0.0382655416 0 4.9254048317 1.5400701049 -0.7480827224 0 3.2113879297 -1.500682013 0.4779268081 0 5.3516074593 -1.3602234705 -0.6351023115 0 3.1716915292 -2.8625363155 0.1928710012 0 5.312861493 -2.7325165183 -0.8733836299 0 4.2158364811 -3.4937412201 -0.4718930312 0 0.8030005475 -3.1791628417 0.3551478252 0 0.4853323638 -2.4504235593 -0.7914114925 0 -0.1791092573 -3.5366813204 1.2748857683 0 -0.839423623 -2.0771284569 -1.0083925132 0 -1.5017377621 -3.1619854669 1.0400463939 0 -1.8363253031 -2.4305842307 -0.0994464282 0 -0.4209395383 1.2666603012 -1.260276233 0 0.8222035984 1.7961911212 1.5344999559 0 -0.1925142599 4.3173120119 -1.8507978682 0 0.9859759538 3.0264824088 -2.1214738227 0 1.4258135896 4.4374807872 -1.1435008697 0 -1.3514490729 4.5525081752 0.4513525058 0 0.2638576781 4.8094541508 1.1287578953 0 -0.788017127 3.5570200419 1.8035493894 0 -1.5889221805 1.3104911342 1.6017413687 0 4.9770048802 0.9162712119 1.2195014714 0 2.3874674127 -1.0478494521 1.0124845635 0 6.1989514003 -0.7771240256 -0.9765704817 0 6.1336182462 -3.2099082597 -1.3954956153 0 4.1574961232 -4.5555565806 -0.6770240037 0 1.2564765556 -2.1767924798 -1.5001057587 0 0.0990564569 -4.1006105889 2.1572531737 0 -1.0881154444 -1.5084979593 -1.896449373 0 -2.2685747095 -3.4371761772 1.7552185174 0 -2.8635137528 -2.1361032587 -0.2742508048 Gaussian 16 11-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C22H19Br2NO3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 486.0482999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nBr0Br0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.2246,.7783,-1.849;-4.2931,.3474,1.1582;3.072,1.2945,.753;2.2193,1.0134,-1.3255;2.0954,-3.6396,.6088;5.4338,2.1732,-1.5676;.0982,3.0764,-.1314;-.5006,1.6917,-.2665;.8325,1.8618,.4542;.6161,3.7434,-1.3888;-.4799,4.0474,.879;-1.6771,1.2762,.5207;2.0592,1.3461,-.1714;-2.8448,.8756,.023;4.3402,.7491,.3469;4.2932,-.7454,.0383;4.9254,1.5401,-.7481;3.2114,-1.5007,.4779;5.3516,-1.3602,-.6351;3.1717,-2.8625,.1929;5.3129,-2.7325,-.8734;4.2158,-3.4937,-.4719;.803,-3.1792,.3551;.4853,-2.4504,-.7914;-.1791,-3.5367,1.2749;-.8394,-2.0771,-1.0084;-1.5017,-3.162,1.04;-1.8363,-2.4306,-.0994;-.4209,1.2667,-1.2603;.8222,1.7962,1.5345;-.1925,4.3173,-1.8508;.986,3.0265,-2.1215;1.4258,4.4375,-1.1435;-1.3514,4.5525,.4514;.2639,4.8095,1.1288;-.788,3.557,1.8035;-1.5889,1.3105,1.6017;4.977,.9163,1.2195;2.3875,-1.0478,1.0125;6.199,-.7771,-.9766;6.1336,-3.2099,-1.3955;4.1575,-4.5556,-.677;1.2565,-2.1768,-1.5001;.0991,-4.1006,2.1573;-1.0881,-1.5085,-1.8964;-2.2686,-3.4372,1.7552;-2.8635,-2.1361,-.2743; oldchk=/home/valentin/Almacen/Insecticides/G3/Deltamethrin-trans/gaussian/water #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum Deltamethrin-trans/ CONF7 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 79 79 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 24.5000000 24.5000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 814 A 782 A 782 1276 814 126 126 3668.8320644504 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 -0.0621899755 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.220356 0.000000 6.832564 7.436826 0.000000 5.474032 7.001681 2.264087 0.000000 7.338970 7.550554 5.031862 5.040576 0.000000 8.774520 10.265288 3.425673 3.425889 7.047720 0.000000 4.389995 5.328598 3.577859 3.190699 7.045641 5.598836 0.000000 3.280059 4.268501 3.736385 2.996518 5.993961 6.094381 1.514654 0.000000 4.789407 5.390817 2.329520 2.410405 5.646615 5.035520 1.535351 1.524916 0.000000 4.873881 6.490036 4.076207 3.166474 7.790154 5.070198 1.514627 2.591538 2.642629 0.000000 5.065859 5.320629 4.495561 4.620599 8.111383 6.668537 1.515912 2.619557 2.584465 2.537038 0.000000 2.873749 2.848323 4.754780 4.319595 6.197140 7.465225 2.610977 1.475245 2.577806 3.871899 3.039895 0.000000 5.572697 6.566353 1.372212 1.211664 5.046461 3.744518 2.615563 2.584752 1.470424 3.051463 3.853213 3.800450 0.000000 1.912647 1.914454 5.976399 5.242392 6.718321 8.529319 3.678119 2.499053 3.831594 4.711223 4.047988 1.331133 4.930370 0.000000 7.877114 8.680676 1.438987 2.713846 4.936457 2.624725 4.862084 4.969711 3.681551 5.083967 5.864704 6.042818 2.414136 7.193455 0.000000 7.899459 8.727788 2.482624 3.042171 3.678629 3.521105 5.677474 5.386397 4.352884 5.975525 6.816184 6.321749 3.067467 7.319853 1.526787 0.000000 8.259230 9.488823 2.397619 2.816719 6.056311 1.153675 5.103219 5.449447 4.277973 4.882103 6.176650 6.728454 2.930096 7.836638 1.472056 2.498281 0.000000 7.213197 7.758596 2.812118 3.249219 2.416093 4.756143 5.568931 4.952185 4.119001 6.141666 6.675868 5.622286 3.138983 6.521621 2.520522 1.390738 3.699612 0.000000 8.921772 9.957543 3.764412 3.990299 4.164813 3.655367 6.894626 6.610467 5.656024 7.002821 8.095728 7.595334 4.287088 8.521372 2.537030 1.396974 2.933618 2.416423 0.000000 7.637886 8.182838 4.195764 4.270334 1.391117 5.794422 6.694959 5.868350 5.278226 7.257447 7.845484 6.383367 4.368379 7.085274 3.799108 2.400832 4.831547 1.391934 2.773899 0.000000 9.282547 10.290189 4.887042 4.879238 3.656729 4.956111 7.841358 7.330626 6.553176 8.016364 9.088103 8.177573 5.264416 8.964937 3.815346 2.412319 4.291948 2.785614 1.393366 2.395498 0.000000 8.689454 9.477011 5.073038 5.002964 2.384404 5.899037 7.761293 7.012520 6.402083 8.134764 8.985717 7.646193 5.307091 8.318003 4.322929 2.796346 5.091073 2.425564 2.422501 1.389449 1.394318 0.000000 6.061452 6.249144 5.031909 4.733740 1.395201 7.334111 6.313900 5.080433 5.042028 7.141264 7.358203 5.101835 4.725774 5.464254 5.286144 4.266776 6.362586 2.938146 4.997896 2.395263 4.695490 3.525678 0.000000 5.030566 5.870453 4.806274 3.910263 2.442722 6.816722 5.579516 4.290048 4.501919 6.223908 6.778161 4.503957 4.156285 4.776580 5.137392 4.253898 5.969938 3.153507 4.989349 2.890532 4.836459 3.886806 1.395196 0.000000 6.136174 5.659028 5.846558 5.763487 2.372269 8.496313 6.766618 5.460297 5.553427 7.792729 7.600340 5.096747 5.562636 5.304849 6.297107 5.415015 7.478093 4.034341 6.242904 3.585121 5.951763 4.729548 1.392220 2.427143 0.000000 3.814319 4.743445 5.456132 4.359792 3.697244 7.598105 5.311000 3.856037 4.522110 6.011781 6.418824 3.779531 4.562966 3.715380 6.054168 5.404931 6.810663 4.353218 6.243570 4.260158 6.188568 5.277336 2.402349 1.393344 2.789206 0.000000 5.180792 4.485684 6.392307 6.072547 3.654236 9.130480 6.545927 5.125160 5.570481 7.620265 7.283210 4.471941 5.871138 4.374959 7.064388 6.358085 8.161795 5.028863 7.281539 4.759025 7.091151 5.923401 2.404413 2.794460 1.394594 2.410742 0.000000 3.909614 3.915929 6.220481 5.460068 4.173924 8.729539 5.836938 4.336474 5.084638 6.767169 6.690402 3.761711 5.426157 3.458739 6.961268 6.358494 7.868152 5.165025 7.286904 5.035103 7.197292 6.156109 2.780839 2.422665 2.420455 1.394606 1.394755 0.000000 2.906135 4.657024 4.031695 2.653123 5.822073 5.932440 2.195183 1.083776 2.205564 2.688141 3.508923 2.179418 2.709776 2.770396 5.051656 5.287555 5.377778 4.886035 6.372885 5.662941 7.001398 6.691985 4.885997 3.854591 5.436692 3.379275 5.106125 4.125586 0.000000 5.372238 5.329856 2.433946 3.277799 5.659128 5.570613 2.222259 2.237038 1.082380 3.518453 2.681951 2.746722 2.154730 4.071771 3.857873 4.554848 4.702344 4.206414 5.931747 5.387374 6.817118 6.597404 5.113256 4.853564 5.432270 4.922389 5.498064 5.253873 3.104284 0.000000 4.660289 6.452089 5.155014 4.124097 8.636913 6.027618 2.140244 3.082035 3.520358 1.093969 2.758155 4.132323 4.088854 4.731967 6.173104 7.022951 5.926394 7.131519 8.028051 8.188082 8.998032 9.074552 7.877460 6.883605 8.453123 6.482053 8.124712 7.162643 3.115665 4.341192 0.000000 4.780959 6.767772 3.951424 2.491370 7.288452 4.562625 2.179679 2.726277 2.830887 1.089756 3.491986 4.139602 2.788957 4.888801 4.746565 5.461661 4.428851 5.674906 6.364843 6.694332 7.310659 7.460994 6.684098 5.658287 7.481163 5.533342 7.381129 6.467886 2.412063 3.860904 1.768713 0.000000 5.959349 7.398181 4.023056 3.519474 8.292036 4.622800 2.153968 3.466946 3.088475 1.094326 2.806139 4.731907 3.301960 5.682109 4.931413 6.039965 4.560535 6.409296 7.020235 7.623925 8.160329 8.434428 7.787625 6.960725 8.485967 6.898528 8.431508 7.674758 3.671272 3.809520 1.770224 1.772232 0.000000 4.800545 5.180378 5.502057 5.332177 8.889093 7.468346 2.149407 3.069799 3.465453 2.812847 1.094410 3.293144 4.722443 3.991672 6.846283 7.752500 7.064865 7.580323 9.003985 8.689563 9.961905 9.827979 8.026808 7.345698 8.215082 6.807724 7.738382 7.021543 3.819989 3.673589 2.588116 3.796281 3.204680 0.000000 6.106298 6.377872 4.514635 4.925098 8.660905 6.399057 2.149206 3.500249 3.076853 2.756555 1.093722 4.076831 4.112016 5.134393 5.806399 6.948507 5.995117 6.994951 8.189098 8.257773 9.294210 9.333985 8.044075 7.512784 8.359160 7.294495 8.165112 7.637893 4.327565 3.091299 3.054215 3.776831 2.579082 1.770343 0.000000 5.196115 4.796271 4.595927 5.030343 7.844283 7.210416 2.181847 2.801294 2.705655 3.492459 1.090937 2.763705 4.110390 3.819804 6.025355 6.888138 6.574352 6.582770 8.235369 7.712605 9.162148 8.940326 7.071447 6.666680 7.139387 6.297086 6.799807 6.369596 3.842853 2.401191 3.779804 4.339854 3.789639 1.771126 1.769287 0.000000 3.855703 2.904670 4.737602 4.812398 6.250079 7.752884 2.994737 2.195462 2.735692 4.441206 3.040214 1.085160 4.056348 2.063697 6.086413 6.424263 6.928985 5.675265 7.765767 6.485562 8.372979 7.815103 5.237584 4.916726 5.058605 4.341718 4.508453 4.117146 3.091480 2.460478 4.786539 4.841184 5.138390 3.448255 3.987386 2.393547 0.000000 8.757917 9.287778 1.997432 3.753864 5.425181 3.091379 5.504021 5.728318 4.319374 5.814885 6.300566 6.700341 3.260845 7.912935 1.093142 2.150359 2.064746 3.083667 2.960120 4.311904 4.219789 4.784183 5.911176 5.962678 6.813029 6.910484 7.657577 7.704709 5.950620 4.258621 6.907803 5.616353 5.531153 7.339046 6.113826 6.367900 6.588848 0.000000 6.558825 6.826290 2.454067 3.121428 2.639210 5.129546 4.853733 4.181112 3.346021 5.644421 5.848141 4.707830 2.690767 5.661778 2.735938 2.161614 4.029647 1.081506 3.405620 2.140061 3.866850 3.395393 2.735895 2.973108 3.584753 3.944133 4.426765 4.581350 4.290635 3.288026 6.606031 5.327856 5.971758 6.757098 6.231472 5.649275 4.660544 3.256736 0.000000 9.590811 10.765937 4.130456 4.377873 5.248449 3.104756 7.265222 7.175177 6.148993 7.195329 8.445451 8.275857 4.721648 9.247749 2.745146 2.159305 2.653962 3.400681 1.083788 3.857569 2.149270 3.401096 6.054713 5.956480 7.305058 7.157496 8.309929 8.250391 6.934010 6.468141 8.219999 6.553880 7.071267 9.351604 8.418290 8.679378 8.465034 3.030425 4.307789 0.000000 10.182703 11.308957 5.854820 5.758800 4.528682 5.431181 8.805797 8.325441 7.566091 8.876423 10.078682 9.208917 6.233487 9.965753 4.682526 3.393575 4.943806 3.869185 2.147341 3.378844 1.083580 2.147438 5.610809 5.731044 6.862088 7.075051 8.014538 8.112157 7.938525 7.864924 9.843084 8.118980 8.983846 10.940393 10.253591 10.194815 9.436899 5.020092 4.950405 2.469455 0.000000 9.182516 9.940809 6.119323 5.932202 2.597021 6.906426 8.661543 7.803474 7.315597 9.050972 9.896310 8.335856 6.283927 8.889327 5.405677 3.879078 6.144217 3.400190 3.411424 2.143559 2.167234 1.083021 3.769944 4.234319 4.863559 5.587631 6.075961 6.385530 7.429702 7.507311 9.951288 8.344596 9.410335 10.704137 10.301684 9.819636 8.522007 5.848872 4.276850 4.305092 2.496403 0.000000 5.379049 6.651012 4.519094 3.336927 2.700163 6.031338 5.550745 4.424261 4.506575 5.955734 6.885893 4.961127 3.849710 5.334581 4.634829 3.692887 5.276518 2.862065 4.264401 2.646595 4.141964 3.398439 2.156931 1.082490 3.407460 2.155113 3.876948 3.404656 3.837787 5.018169 6.663029 5.247222 6.626044 7.476159 7.530196 6.926088 5.466159 5.550283 2.977711 5.163450 4.986460 3.840820 0.000000 7.134453 6.330398 6.318023 6.540513 2.568212 9.038524 7.533073 6.307506 6.244104 8.623787 8.267937 5.894350 6.239475 6.163120 6.692144 5.773967 7.971944 4.389348 6.549524 3.851326 6.183866 4.922253 2.142939 3.401022 1.083496 3.872536 2.166036 3.409895 6.384160 5.973528 9.327964 8.359999 9.249555 8.938150 8.970742 7.716950 5.695427 7.059948 3.983299 7.620704 7.059130 4.971020 4.291500 0.000000 3.129876 4.800737 5.672977 4.198212 4.577374 7.496545 5.054068 3.639088 4.535741 5.544752 6.240280 3.734202 4.585816 3.529067 6.292531 5.769272 6.839221 4.911563 6.563765 4.934028 6.596771 5.839731 3.381883 2.141044 3.872620 1.083436 3.395307 2.153899 2.924268 5.132417 5.894425 4.991847 6.499341 6.505176 7.134159 6.280089 4.520492 7.237012 4.555631 7.381221 7.436342 6.187730 2.469983 4.955898 0.000000 5.628015 4.333363 7.205194 7.031321 4.516583 10.091777 7.182423 5.789480 6.276020 8.352629 7.745052 4.908171 6.732068 4.683218 7.948871 7.297331 9.099057 5.950754 8.251942 5.689256 8.055077 6.856443 3.385461 3.878532 2.146273 3.395548 1.084085 2.154031 5.884984 6.081921 8.800311 8.209734 9.168495 8.147162 8.649426 7.149347 4.798523 8.469824 5.285761 9.286417 8.976386 6.961391 4.961017 2.491476 4.295109 0.000000 3.332249 3.203632 6.932129 6.071195 5.256512 9.438643 5.996817 4.498358 5.493099 6.922300 6.726617 3.699145 6.030666 3.026383 7.784849 7.297324 8.625892 6.154182 8.259565 6.096688 8.219962 7.211064 3.863605 3.403090 3.401098 2.153923 2.152730 1.082770 4.303163 5.684983 7.160049 6.699485 7.897210 6.895677 7.745299 6.405981 4.125887 8.545292 5.514779 9.190667 9.130095 7.437107 4.298685 4.306776 2.485449 2.483040 0.000000 C22H19Br2NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 486.0482999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nBr0Br0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.3772,-.3664,1.7756;-4.4457,.6961,-1.0705;2.5862,-1.7159,-1.2741;1.8842,-1.5788,.874;2.6321,3.2398,-.4027;4.8049,-3.365,.749;-.6519,-2.9936,-.4477;-.9533,-1.5533,-.0886;.2907,-1.8734,-.9103;-.2338,-3.9239,.672;-1.4506,-3.6763,-1.5404;-2.0496,-.807,-.7347;1.6183,-1.7028,-.3016;-3.0934,-.2631,-.113;3.9524,-1.4928,-.8811;4.2195,-.0786,-.3713;4.4054,-2.5329,.057;3.2972,.9286,-.6341;5.4041,.214,.309;3.5437,2.216,-.166;5.652,1.5182,.7322;4.7174,2.5285,.5089;1.2835,3.008,-.1304;.8673,2.1966,.9255;.3609,3.6795,-.928;-.4968,2.061,1.1753;-1.0007,3.5396,-.6608;-1.4342,2.7299,.3888;-.7533,-1.3008,.9462;.2545,-1.651,-1.969;-1.1242,-4.3902,1.1037;.2997,-3.4068,1.4693;.4096,-4.7194,.2835;-2.39,-4.0586,-1.1292;-.8857,-4.5242,-1.9382;-1.6869,-3.0065,-2.3684;-2.0097,-.7005,-1.8139;4.51,-1.6523,-1.8076;2.3798,.7273,-1.1704;6.1281,-.5662,.5131;6.5707,1.7456,1.2597;4.8822,3.5401,.8588;1.5926,1.6781,1.5394;.7149,4.3005,-1.7424;-.8226,1.4289,1.9928;-1.7217,4.0596,-1.2812;-2.4927,2.6189,.5884; 0.1904870 0.0844559 0.0671149 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= 1.19D-06 NBF= 782 NBsUse= 780 1.00D-06 EigRej= 9.19D-07 NBFU= 780 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 787 783 783 783 787 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -6278.80176927767 -6278.80176928 1 6.267788224719e+03 -2.227365219187e+04 6.058278723304e+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 4.2604 291.02 0.0008 0.000 125 127 0.63864 126 127 -0.28560 -6278.64520299 2 Singlet-A 4.4823 276.61 0.0003 0.000 125 127 0.27629 126 127 0.64029 3 Singlet-A 4.6544 266.38 0.0275 0.000 124 130 0.10396 126 128 0.61799 126 129 0.27067 4 Singlet-A 4.8816 253.98 0.0133 0.000 126 128 -0.29859 126 129 0.62153 5 Singlet-A 4.9573 250.11 0.1394 0.000 126 130 0.68064 6 Singlet-A 5.0909 243.54 0.0191 0.000 122 130 -0.12998 123 128 0.10740 124 135 0.10857 125 128 0.45848 125 129 -0.15997 125 131 0.12232 126 132 0.35456 126 133 -0.13520 7 Singlet-A 5.1210 242.11 0.0614 0.000 122 130 -0.12552 124 135 0.12289 125 128 -0.33199 125 129 0.23427 125 131 -0.13671 126 132 0.43582 8 Singlet-A 5.1902 238.88 0.0014 0.000 122 127 0.10977 124 127 0.68945 9 Singlet-A 5.2232 237.37 0.0181 0.000 125 128 0.12465 126 131 0.66651 10 Singlet-A 5.3007 233.90 0.0305 0.000 123 128 0.11678 125 128 0.29874 125 129 0.52507 125 131 -0.10491 125 132 -0.10241 125 134 -0.12015 126 132 -0.14937 PT79533.900S 2023-05-11T09:40:59.000 -482.84755 -482.84565 -62.50028 -62.49835 -56.32075 -56.31887 -56.31673 -56.31658 -56.31474 -56.31467 -19.19491 -19.17251 -19.13611 -14.33560 -10.32701 -10.29380 -10.27680 -10.24710 -10.24333 -10.23636 -10.21062 -10.21000 -10.20371 -10.20185 -10.20008 -10.18666 -10.18638 -10.18389 -10.18244 -10.17982 -10.17968 -10.17845 -10.17753 -10.17353 -10.16068 -10.15901 -8.70996 -8.70798 -6.54167 -6.53985 -6.52831 -6.52796 -6.52616 -6.52600 -2.65253 -2.65067 -2.64873 -2.64849 -2.64675 -2.64665 -2.63788 -2.63787 -2.63577 -2.63577 -1.13330 -1.08671 -1.04926 -0.93542 -0.90169 -0.88084 -0.86640 -0.86130 -0.81586 -0.78984 -0.77153 -0.76434 -0.75837 -0.75528 -0.74021 -0.72839 -0.69395 -0.67672 -0.64499 -0.62667 -0.61591 -0.60926 -0.59525 -0.57847 -0.56027 -0.55889 -0.52458 -0.51843 -0.51443 -0.49807 -0.49468 -0.48876 -0.48294 -0.48118 -0.47702 -0.46607 -0.45304 -0.44754 -0.44033 -0.43774 -0.43062 -0.42900 -0.41769 -0.41240 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0.23235 0.23315 0.23593 0.23746 0.23832 0.24342 0.24582 0.24622 0.24745 0.24888 0.25145 0.25375 0.25664 0.25943 0.26161 0.26208 0.26557 0.26799 0.27013 0.27190 0.27326 0.27536 0.27676 0.27913 0.28089 0.28557 0.28776 0.29013 0.29145 0.29426 0.29652 0.29727 0.30349 0.30684 0.30744 0.31115 0.31648 0.31811 0.32135 0.32430 0.32727 0.33053 0.33627 0.33942 0.34027 0.34657 0.34888 0.35415 0.35509 0.35821 0.36076 0.36529 0.36588 0.37116 0.37389 0.38053 0.38186 0.38671 0.39526 0.39895 0.40536 0.40799 0.41252 0.41589 0.41794 0.42097 0.42599 0.43538 0.43811 0.44140 0.45069 0.46302 0.46511 0.46936 0.47392 0.47850 0.48280 0.48819 0.49024 0.50111 0.51112 0.51924 0.52469 0.52589 0.53793 0.54018 0.54497 0.55009 0.55734 0.56183 0.56592 0.57029 0.57419 0.57471 0.57798 0.58361 0.58731 0.58861 0.59096 0.59310 0.59757 0.60287 0.60834 0.61161 0.61409 0.61810 0.62241 0.62616 0.63033 0.63723 0.64487 0.64854 0.65091 0.65514 0.66335 0.66592 0.66873 0.67302 0.67662 0.67910 0.68571 0.68814 0.69221 0.69559 0.69646 0.70018 0.70374 0.70769 0.71008 0.71376 0.71624 0.72083 0.72613 0.73323 0.73699 0.73943 0.74179 0.74350 0.74818 0.75388 0.76248 0.76277 0.76836 0.76982 0.77368 0.77734 0.78026 0.78438 0.79386 0.79546 0.79846 0.80132 0.80421 0.80946 0.81224 0.81667 0.82476 0.82645 0.83270 0.84204 0.84498 0.84625 0.85472 0.86062 0.86220 0.86516 0.87539 0.88203 0.89070 0.89973 0.90317 0.91626 0.92300 0.92503 0.92693 0.93364 0.93702 0.94213 0.94780 0.95393 0.95676 0.96167 0.96941 0.97386 0.97643 0.98556 0.98798 0.99453 1.01037 1.02183 1.02244 1.03050 1.03920 1.04583 1.05268 1.05524 1.06364 1.06635 1.07807 1.08119 1.08852 1.09790 1.10233 1.10468 1.11160 1.11771 1.12508 1.13535 1.14159 1.15262 1.16120 1.17013 1.17742 1.19197 1.19835 1.20554 1.21308 1.21753 1.23931 1.26612 1.28031 1.29023 1.29538 1.31055 1.31667 1.32381 1.32847 1.33828 1.34869 1.35801 1.37000 1.38419 1.39133 1.40323 1.41595 1.42503 1.43939 1.44185 1.45921 1.46274 1.46687 1.47504 1.47643 1.49209 1.50230 1.51112 1.51852 1.52431 1.52720 1.53345 1.53808 1.54504 1.55387 1.55824 1.56748 1.56835 1.58053 1.58382 1.58690 1.59235 1.59955 1.60009 1.60916 1.61352 1.62935 1.64329 1.65147 1.65827 1.66454 1.66971 1.67180 1.67796 1.68313 1.68885 1.69315 1.70189 1.70980 1.71576 1.72142 1.72591 1.73696 1.74304 1.74613 1.75680 1.76564 1.76808 1.77002 1.78773 1.79030 1.80282 1.80689 1.81576 1.82573 1.83337 1.84331 1.85038 1.85838 1.87027 1.87786 1.88202 1.89879 1.90411 1.90936 1.91427 1.91854 1.93203 1.93552 1.94175 1.94640 1.95462 1.95877 1.96366 1.96576 1.98720 1.99003 1.99502 2.00275 2.00550 2.01032 2.01729 2.02084 2.03112 2.03576 2.03917 2.04299 2.05169 2.06035 2.07145 2.07821 2.08119 2.08434 2.08875 2.09768 2.10125 2.10445 2.11828 2.12258 2.13546 2.13950 2.14935 2.17116 2.17793 2.18231 2.19112 2.20731 2.22162 2.23274 2.24353 2.25848 2.27760 2.28856 2.29781 2.34213 2.34465 2.34570 2.35941 2.36458 2.38327 2.40617 2.41447 2.42185 2.42611 2.44957 2.46487 2.47148 2.48226 2.49396 2.50203 2.50820 2.51030 2.51974 2.53234 2.54339 2.55700 2.56973 2.57596 2.59240 2.62536 2.63302 2.63966 2.64934 2.65929 2.66456 2.67486 2.67851 2.69316 2.70210 2.71057 2.71969 2.72717 2.73446 2.74180 2.74749 2.74918 2.76164 2.76638 2.77512 2.77909 2.78402 2.78609 2.78949 2.79684 2.80383 2.81291 2.81458 2.82247 2.82607 2.83427 2.85032 2.85794 2.86124 2.87282 2.87943 2.88303 2.89138 2.90118 2.91582 2.92429 2.93828 2.94574 2.95153 2.95501 2.95838 2.98224 2.98637 2.99315 3.00961 3.02006 3.02396 3.04844 3.06563 3.07024 3.08568 3.09117 3.10118 3.10925 3.12181 3.12668 3.13079 3.14697 3.16383 3.17922 3.18429 3.20159 3.20765 3.22059 3.22451 3.25538 3.26937 3.28257 3.33397 3.35557 3.36680 3.37397 3.38655 3.40253 3.41719 3.45720 3.47813 3.52926 3.54889 3.56199 3.58214 3.61414 3.62766 3.64528 3.65364 3.67115 3.69993 3.71475 3.73803 3.76943 3.80256 3.82863 3.84189 3.84745 3.85694 3.93817 3.99208 4.00259 4.01028 4.02529 4.04074 4.08321 4.10759 4.13408 4.13859 4.14154 4.16319 4.16704 4.17593 4.18141 4.18858 4.20314 4.21149 4.22737 4.24200 4.26333 4.27106 4.31701 4.32324 4.41092 4.53061 4.55094 4.55876 4.58117 4.62562 4.84509 4.85096 5.10031 5.15511 5.15868 5.30351 5.40797 5.43906 5.65999 5.86143 5.89035 6.78046 6.80980 7.58659 7.59826 7.60310 7.65008 7.73109 7.73574 23.56025 23.58971 23.62648 23.76482 23.79899 23.86367 23.88419 23.94510 23.96573 23.96626 23.97582 23.98621 23.99743 24.01858 24.07532 24.07803 24.09420 24.10381 24.18547 24.19704 24.20852 24.32669 35.86816 48.03148 48.05789 49.93417 49.98228 50.02216 289.78016 289.79400 289.79884 289.85361 289.94461 289.954401020 .848701020 .88201 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 -0.001196 0.025789 0.129209 -0.249566 -0.033404 -0.383499 0.475706 0.445405 -0.606392 -0.560392 -0.519094 -0.476003 -0.570940 -0.036301 0.477172 0.849265 -0.056579 0.792183 -0.718764 -0.904286 -0.374301 -0.249034 -0.740822 0.257519 -0.194298 0.200632 -0.423424 0.048069 0.185406 0.217690 0.166571 0.156937 0.166143 0.165958 0.169969 0.158366 0.196291 0.269559 0.194248 0.174505 0.175154 0.169309 0.187530 0.165097 0.161084 0.169695 0.147831 -0.00000 -0.8433 -0.0418 -5.3845 5.4503 -192.7610 -199.7580 -185.0011 17.7443 -7.7891 11.3972 -0.2543 -7.2513 7.5056 17.7443 -7.7891 11.3972 -147.1394 13.5609 7.7739 -177.2015 104.0079 -33.0609 -94.2269 5.4348 -41.8551 63.0659 -11202.9283 -5985.3979 -1241.7854 419.8176 -84.8603 269.0077 -11.2928 -102.0352 -38.4012 -3217.9957 -2119.5330 -1175.1828 262.2409 -67.2533 6.5367 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-329 VALENTIN 2023-05-11T00:00:00.000 0 Electronic spectrum Deltamethrin-trans/ CONF7 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-6278.8017693 RMSD=3.808e-09 PG=C01 [X(C22H19Br2N1O3)] 0 -3.2245942424 0.7782753202 -1.8490219939 0 -4.2931304137 0.3473645189 1.1581754236 0 3.0720009972 1.2944802937 0.7529685732 0 2.2192669289 1.0134465867 -1.3254810003 0 2.095390056 -3.6395917604 0.6087621082 0 5.4337588019 2.1732416502 -1.5676164079 0 0.0981541313 3.0763757902 -0.1314275908 0 -0.5006035438 1.6916660164 -0.2664984449 0 0.8324658584 1.8618067815 0.4541593573 0 0.6161225604 3.7433697908 -1.3887746533 0 -0.4798587193 4.0473826814 0.8790352003 0 -1.6770678553 1.2762355329 0.5207100929 0 2.0591741944 1.3460658001 -0.171416327 0 -2.8448435465 0.8755870771 0.0230190769 0 4.3402052879 0.7491229408 0.3468574783 0 4.2932492108 -0.7454154383 0.0382655416 0 4.9254048317 1.5400701049 -0.7480827224 0 3.2113879297 -1.500682013 0.4779268081 0 5.3516074593 -1.3602234705 -0.6351023115 0 3.1716915292 -2.8625363155 0.1928710012 0 5.312861493 -2.7325165183 -0.8733836299 0 4.2158364811 -3.4937412201 -0.4718930312 0 0.8030005475 -3.1791628417 0.3551478252 0 0.4853323638 -2.4504235593 -0.7914114925 0 -0.1791092573 -3.5366813204 1.2748857683 0 -0.839423623 -2.0771284569 -1.0083925132 0 -1.5017377621 -3.1619854669 1.0400463939 0 -1.8363253031 -2.4305842307 -0.0994464282 0 -0.4209395383 1.2666603012 -1.260276233 0 0.8222035984 1.7961911212 1.5344999559 0 -0.1925142599 4.3173120119 -1.8507978682 0 0.9859759538 3.0264824088 -2.1214738227 0 1.4258135896 4.4374807872 -1.1435008697 0 -1.3514490729 4.5525081752 0.4513525058 0 0.2638576781 4.8094541508 1.1287578953 0 -0.788017127 3.5570200419 1.8035493894 0 -1.5889221805 1.3104911342 1.6017413687 0 4.9770048802 0.9162712119 1.2195014714 0 2.3874674127 -1.0478494521 1.0124845635 0 6.1989514003 -0.7771240256 -0.9765704817 0 6.1336182462 -3.2099082597 -1.3954956153 0 4.1574961232 -4.5555565806 -0.6770240037 0 1.2564765556 -2.1767924798 -1.5001057587 0 0.0990564569 -4.1006105889 2.1572531737 0 -1.0881154444 -1.5084979593 -1.896449373 0 -2.2685747095 -3.4371761772 1.7552185174 0 -2.8635137528 -2.1361032587 -0.2742508048 Gaussian 16 11-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C22H19Br2NO3)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 486.0482999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nBr0Br0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.2246,.7783,-1.849;-4.2931,.3474,1.1582;3.072,1.2945,.753;2.2193,1.0134,-1.3255;2.0954,-3.6396,.6088;5.4338,2.1732,-1.5676;.0982,3.0764,-.1314;-.5006,1.6917,-.2665;.8325,1.8618,.4542;.6161,3.7434,-1.3888;-.4799,4.0474,.879;-1.6771,1.2762,.5207;2.0592,1.3461,-.1714;-2.8448,.8756,.023;4.3402,.7491,.3469;4.2932,-.7454,.0383;4.9254,1.5401,-.7481;3.2114,-1.5007,.4779;5.3516,-1.3602,-.6351;3.1717,-2.8625,.1929;5.3129,-2.7325,-.8734;4.2158,-3.4937,-.4719;.803,-3.1792,.3551;.4853,-2.4504,-.7914;-.1791,-3.5367,1.2749;-.8394,-2.0771,-1.0084;-1.5017,-3.162,1.04;-1.8363,-2.4306,-.0994;-.4209,1.2667,-1.2603;.8222,1.7962,1.5345;-.1925,4.3173,-1.8508;.986,3.0265,-2.1215;1.4258,4.4375,-1.1435;-1.3514,4.5525,.4514;.2639,4.8095,1.1288;-.788,3.557,1.8035;-1.5889,1.3105,1.6017;4.977,.9163,1.2195;2.3875,-1.0478,1.0125;6.199,-.7771,-.9766;6.1336,-3.2099,-1.3955;4.1575,-4.5556,-.677;1.2565,-2.1768,-1.5001;.0991,-4.1006,2.1573;-1.0881,-1.5085,-1.8964;-2.2686,-3.4372,1.7552;-2.8635,-2.1361,-.2743; oldchk=/home/valentin/Almacen/Insecticides/G3/Deltamethrin-trans/gaussian/water #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Deltamethrin-trans/ CONF7 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 79 79 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 24.5000000 24.5000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1487 A 1315 A 1315 1949 1487 126 126 3668.8320644504 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 -0.0621899755 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.220356 0.000000 6.832564 7.436826 0.000000 5.474032 7.001681 2.264087 0.000000 7.338970 7.550554 5.031862 5.040576 0.000000 8.774520 10.265288 3.425673 3.425889 7.047720 0.000000 4.389995 5.328598 3.577859 3.190699 7.045641 5.598836 0.000000 3.280059 4.268501 3.736385 2.996518 5.993961 6.094381 1.514654 0.000000 4.789407 5.390817 2.329520 2.410405 5.646615 5.035520 1.535351 1.524916 0.000000 4.873881 6.490036 4.076207 3.166474 7.790154 5.070198 1.514627 2.591538 2.642629 0.000000 5.065859 5.320629 4.495561 4.620599 8.111383 6.668537 1.515912 2.619557 2.584465 2.537038 0.000000 2.873749 2.848323 4.754780 4.319595 6.197140 7.465225 2.610977 1.475245 2.577806 3.871899 3.039895 0.000000 5.572697 6.566353 1.372212 1.211664 5.046461 3.744518 2.615563 2.584752 1.470424 3.051463 3.853213 3.800450 0.000000 1.912647 1.914454 5.976399 5.242392 6.718321 8.529319 3.678119 2.499053 3.831594 4.711223 4.047988 1.331133 4.930370 0.000000 7.877114 8.680676 1.438987 2.713846 4.936457 2.624725 4.862084 4.969711 3.681551 5.083967 5.864704 6.042818 2.414136 7.193455 0.000000 7.899459 8.727788 2.482624 3.042171 3.678629 3.521105 5.677474 5.386397 4.352884 5.975525 6.816184 6.321749 3.067467 7.319853 1.526787 0.000000 8.259230 9.488823 2.397619 2.816719 6.056311 1.153675 5.103219 5.449447 4.277973 4.882103 6.176650 6.728454 2.930096 7.836638 1.472056 2.498281 0.000000 7.213197 7.758596 2.812118 3.249219 2.416093 4.756143 5.568931 4.952185 4.119001 6.141666 6.675868 5.622286 3.138983 6.521621 2.520522 1.390738 3.699612 0.000000 8.921772 9.957543 3.764412 3.990299 4.164813 3.655367 6.894626 6.610467 5.656024 7.002821 8.095728 7.595334 4.287088 8.521372 2.537030 1.396974 2.933618 2.416423 0.000000 7.637886 8.182838 4.195764 4.270334 1.391117 5.794422 6.694959 5.868350 5.278226 7.257447 7.845484 6.383367 4.368379 7.085274 3.799108 2.400832 4.831547 1.391934 2.773899 0.000000 9.282547 10.290189 4.887042 4.879238 3.656729 4.956111 7.841358 7.330626 6.553176 8.016364 9.088103 8.177573 5.264416 8.964937 3.815346 2.412319 4.291948 2.785614 1.393366 2.395498 0.000000 8.689454 9.477011 5.073038 5.002964 2.384404 5.899037 7.761293 7.012520 6.402083 8.134764 8.985717 7.646193 5.307091 8.318003 4.322929 2.796346 5.091073 2.425564 2.422501 1.389449 1.394318 0.000000 6.061452 6.249144 5.031909 4.733740 1.395201 7.334111 6.313900 5.080433 5.042028 7.141264 7.358203 5.101835 4.725774 5.464254 5.286144 4.266776 6.362586 2.938146 4.997896 2.395263 4.695490 3.525678 0.000000 5.030566 5.870453 4.806274 3.910263 2.442722 6.816722 5.579516 4.290048 4.501919 6.223908 6.778161 4.503957 4.156285 4.776580 5.137392 4.253898 5.969938 3.153507 4.989349 2.890532 4.836459 3.886806 1.395196 0.000000 6.136174 5.659028 5.846558 5.763487 2.372269 8.496313 6.766618 5.460297 5.553427 7.792729 7.600340 5.096747 5.562636 5.304849 6.297107 5.415015 7.478093 4.034341 6.242904 3.585121 5.951763 4.729548 1.392220 2.427143 0.000000 3.814319 4.743445 5.456132 4.359792 3.697244 7.598105 5.311000 3.856037 4.522110 6.011781 6.418824 3.779531 4.562966 3.715380 6.054168 5.404931 6.810663 4.353218 6.243570 4.260158 6.188568 5.277336 2.402349 1.393344 2.789206 0.000000 5.180792 4.485684 6.392307 6.072547 3.654236 9.130480 6.545927 5.125160 5.570481 7.620265 7.283210 4.471941 5.871138 4.374959 7.064388 6.358085 8.161795 5.028863 7.281539 4.759025 7.091151 5.923401 2.404413 2.794460 1.394594 2.410742 0.000000 3.909614 3.915929 6.220481 5.460068 4.173924 8.729539 5.836938 4.336474 5.084638 6.767169 6.690402 3.761711 5.426157 3.458739 6.961268 6.358494 7.868152 5.165025 7.286904 5.035103 7.197292 6.156109 2.780839 2.422665 2.420455 1.394606 1.394755 0.000000 2.906135 4.657024 4.031695 2.653123 5.822073 5.932440 2.195183 1.083776 2.205564 2.688141 3.508923 2.179418 2.709776 2.770396 5.051656 5.287555 5.377778 4.886035 6.372885 5.662941 7.001398 6.691985 4.885997 3.854591 5.436692 3.379275 5.106125 4.125586 0.000000 5.372238 5.329856 2.433946 3.277799 5.659128 5.570613 2.222259 2.237038 1.082380 3.518453 2.681951 2.746722 2.154730 4.071771 3.857873 4.554848 4.702344 4.206414 5.931747 5.387374 6.817118 6.597404 5.113256 4.853564 5.432270 4.922389 5.498064 5.253873 3.104284 0.000000 4.660289 6.452089 5.155014 4.124097 8.636913 6.027618 2.140244 3.082035 3.520358 1.093969 2.758155 4.132323 4.088854 4.731967 6.173104 7.022951 5.926394 7.131519 8.028051 8.188082 8.998032 9.074552 7.877460 6.883605 8.453123 6.482053 8.124712 7.162643 3.115665 4.341192 0.000000 4.780959 6.767772 3.951424 2.491370 7.288452 4.562625 2.179679 2.726277 2.830887 1.089756 3.491986 4.139602 2.788957 4.888801 4.746565 5.461661 4.428851 5.674906 6.364843 6.694332 7.310659 7.460994 6.684098 5.658287 7.481163 5.533342 7.381129 6.467886 2.412063 3.860904 1.768713 0.000000 5.959349 7.398181 4.023056 3.519474 8.292036 4.622800 2.153968 3.466946 3.088475 1.094326 2.806139 4.731907 3.301960 5.682109 4.931413 6.039965 4.560535 6.409296 7.020235 7.623925 8.160329 8.434428 7.787625 6.960725 8.485967 6.898528 8.431508 7.674758 3.671272 3.809520 1.770224 1.772232 0.000000 4.800545 5.180378 5.502057 5.332177 8.889093 7.468346 2.149407 3.069799 3.465453 2.812847 1.094410 3.293144 4.722443 3.991672 6.846283 7.752500 7.064865 7.580323 9.003985 8.689563 9.961905 9.827979 8.026808 7.345698 8.215082 6.807724 7.738382 7.021543 3.819989 3.673589 2.588116 3.796281 3.204680 0.000000 6.106298 6.377872 4.514635 4.925098 8.660905 6.399057 2.149206 3.500249 3.076853 2.756555 1.093722 4.076831 4.112016 5.134393 5.806399 6.948507 5.995117 6.994951 8.189098 8.257773 9.294210 9.333985 8.044075 7.512784 8.359160 7.294495 8.165112 7.637893 4.327565 3.091299 3.054215 3.776831 2.579082 1.770343 0.000000 5.196115 4.796271 4.595927 5.030343 7.844283 7.210416 2.181847 2.801294 2.705655 3.492459 1.090937 2.763705 4.110390 3.819804 6.025355 6.888138 6.574352 6.582770 8.235369 7.712605 9.162148 8.940326 7.071447 6.666680 7.139387 6.297086 6.799807 6.369596 3.842853 2.401191 3.779804 4.339854 3.789639 1.771126 1.769287 0.000000 3.855703 2.904670 4.737602 4.812398 6.250079 7.752884 2.994737 2.195462 2.735692 4.441206 3.040214 1.085160 4.056348 2.063697 6.086413 6.424263 6.928985 5.675265 7.765767 6.485562 8.372979 7.815103 5.237584 4.916726 5.058605 4.341718 4.508453 4.117146 3.091480 2.460478 4.786539 4.841184 5.138390 3.448255 3.987386 2.393547 0.000000 8.757917 9.287778 1.997432 3.753864 5.425181 3.091379 5.504021 5.728318 4.319374 5.814885 6.300566 6.700341 3.260845 7.912935 1.093142 2.150359 2.064746 3.083667 2.960120 4.311904 4.219789 4.784183 5.911176 5.962678 6.813029 6.910484 7.657577 7.704709 5.950620 4.258621 6.907803 5.616353 5.531153 7.339046 6.113826 6.367900 6.588848 0.000000 6.558825 6.826290 2.454067 3.121428 2.639210 5.129546 4.853733 4.181112 3.346021 5.644421 5.848141 4.707830 2.690767 5.661778 2.735938 2.161614 4.029647 1.081506 3.405620 2.140061 3.866850 3.395393 2.735895 2.973108 3.584753 3.944133 4.426765 4.581350 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3.411424 2.143559 2.167234 1.083021 3.769944 4.234319 4.863559 5.587631 6.075961 6.385530 7.429702 7.507311 9.951288 8.344596 9.410335 10.704137 10.301684 9.819636 8.522007 5.848872 4.276850 4.305092 2.496403 0.000000 5.379049 6.651012 4.519094 3.336927 2.700163 6.031338 5.550745 4.424261 4.506575 5.955734 6.885893 4.961127 3.849710 5.334581 4.634829 3.692887 5.276518 2.862065 4.264401 2.646595 4.141964 3.398439 2.156931 1.082490 3.407460 2.155113 3.876948 3.404656 3.837787 5.018169 6.663029 5.247222 6.626044 7.476159 7.530196 6.926088 5.466159 5.550283 2.977711 5.163450 4.986460 3.840820 0.000000 7.134453 6.330398 6.318023 6.540513 2.568212 9.038524 7.533073 6.307506 6.244104 8.623787 8.267937 5.894350 6.239475 6.163120 6.692144 5.773967 7.971944 4.389348 6.549524 3.851326 6.183866 4.922253 2.142939 3.401022 1.083496 3.872536 2.166036 3.409895 6.384160 5.973528 9.327964 8.359999 9.249555 8.938150 8.970742 7.716950 5.695427 7.059948 3.983299 7.620704 7.059130 4.971020 4.291500 0.000000 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8.219962 7.211064 3.863605 3.403090 3.401098 2.153923 2.152730 1.082770 4.303163 5.684983 7.160049 6.699485 7.897210 6.895677 7.745299 6.405981 4.125887 8.545292 5.514779 9.190667 9.130095 7.437107 4.298685 4.306776 2.485449 2.483040 0.000000 C22H19Br2NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 486.0482999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nBr0Br0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.3772,-.3664,1.7756;-4.4457,.6961,-1.0705;2.5862,-1.7159,-1.2741;1.8842,-1.5788,.874;2.6321,3.2398,-.4027;4.8049,-3.365,.749;-.6519,-2.9936,-.4477;-.9533,-1.5533,-.0886;.2907,-1.8734,-.9103;-.2338,-3.9239,.672;-1.4506,-3.6763,-1.5404;-2.0496,-.807,-.7347;1.6183,-1.7028,-.3016;-3.0934,-.2631,-.113;3.9524,-1.4928,-.8811;4.2195,-.0786,-.3713;4.4054,-2.5329,.057;3.2972,.9286,-.6341;5.4041,.214,.309;3.5437,2.216,-.166;5.652,1.5182,.7322;4.7174,2.5285,.5089;1.2835,3.008,-.1304;.8673,2.1966,.9255;.3609,3.6795,-.928;-.4968,2.061,1.1753;-1.0007,3.5396,-.6608;-1.4342,2.7299,.3888;-.7533,-1.3008,.9462;.2545,-1.651,-1.969;-1.1242,-4.3902,1.1037;.2997,-3.4068,1.4693;.4096,-4.7194,.2835;-2.39,-4.0586,-1.1292;-.8857,-4.5242,-1.9382;-1.6869,-3.0065,-2.3684;-2.0097,-.7005,-1.8139;4.51,-1.6523,-1.8076;2.3798,.7273,-1.1704;6.1281,-.5662,.5131;6.5707,1.7456,1.2597;4.8822,3.5401,.8588;1.5926,1.6781,1.5394;.7149,4.3005,-1.7424;-.8226,1.4289,1.9928;-1.7217,4.0596,-1.2812;-2.4927,2.6189,.5884; 0.1904870 0.0844559 0.0671149 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 1315 RedAO= T EigKep= 1.22D-06 NBF= 1315 NBsUse= 1309 1.00D-06 EigRej= 9.75D-07 NBFU= 1309 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1436 1426 1426 1432 1436 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -6278.80714232778 -6278.88642486734 -0.079282539553 -6278.88629726664 0.000127600699 -6278.88676690246 -0.000469635821 -6278.88686838535 -0.000101482889 -6278.88687483113 -0.000006445780 -6278.88687573031 -0.000000899179 -6278.88687577421 -0.000000043899 -6278.88687579062 -0.000000016413 -6278.88687579165 -0.000000001035 -6278.88687579177 -0.000000000113 -6278.88687579228 -0.000000000518 -6278.88687579 12 6.267485484775e+03 -2.227388781654e+04 6.058731981404e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4242261460 LenY= 4240048804 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 Br Br O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.053164 -0.040958 -0.622722 -0.741380 -0.841175 -1.185587 0.434929 -0.099825 -0.325217 -0.552801 -0.513544 -0.112545 0.628960 0.060197 0.716905 0.743221 0.783172 -0.416183 -0.393332 0.446534 -0.152014 -0.436926 0.366613 -0.383517 -0.283129 0.419430 -0.214304 -0.308475 0.163793 0.140332 0.154813 0.169659 0.157828 0.159790 0.154508 0.161849 0.181597 0.193319 0.177007 0.164576 0.158178 0.167668 0.175562 0.161502 0.143030 0.155091 0.136737 -0.00000 -0.8326 0.0922 -5.4847 5.5483 -193.0646 -199.0485 -184.7427 18.4878 -8.3295 11.5431 -0.7793 -6.7633 7.5426 18.4878 -8.3295 11.5431 -150.8853 16.9352 6.7592 -175.6193 104.1839 -34.2290 -92.2144 5.2931 -42.0057 62.2122 -11222.0315 -5971.1683 -1243.2101 433.7063 -101.1761 277.4837 -9.2450 -101.7398 -36.7550 -3213.8006 -2118.8512 -1173.7754 261.6063 -72.1433 6.3208 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-329 VALENTIN 2023-05-11T00:00:00.000 0 Single Point Deltamethrin-trans/ CONF7 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-6278.8868758 RMSD=5.467e-09 Dipole=-0.1880508,0.3220761,2.1507853 Quadrupole=-4.9615481,2.6409947,2.3205534,-11.7948939,10.1214035,8.3316202 PG=C01 [X(C22H19Br2N1O3)] 0 -3.2245942424 0.7782753202 -1.8490219939 0 -4.2931304137 0.3473645189 1.1581754236 0 3.0720009972 1.2944802937 0.7529685732 0 2.2192669289 1.0134465867 -1.3254810003 0 2.095390056 -3.6395917604 0.6087621082 0 5.4337588019 2.1732416502 -1.5676164079 0 0.0981541313 3.0763757902 -0.1314275908 0 -0.5006035438 1.6916660164 -0.2664984449 0 0.8324658584 1.8618067815 0.4541593573 0 0.6161225604 3.7433697908 -1.3887746533 0 -0.4798587193 4.0473826814 0.8790352003 0 -1.6770678553 1.2762355329 0.5207100929 0 2.0591741944 1.3460658001 -0.171416327 0 -2.8448435465 0.8755870771 0.0230190769 0 4.3402052879 0.7491229408 0.3468574783 0 4.2932492108 -0.7454154383 0.0382655416 0 4.9254048317 1.5400701049 -0.7480827224 0 3.2113879297 -1.500682013 0.4779268081 0 5.3516074593 -1.3602234705 -0.6351023115 0 3.1716915292 -2.8625363155 0.1928710012 0 5.312861493 -2.7325165183 -0.8733836299 0 4.2158364811 -3.4937412201 -0.4718930312 0 0.8030005475 -3.1791628417 0.3551478252 0 0.4853323638 -2.4504235593 -0.7914114925 0 -0.1791092573 -3.5366813204 1.2748857683 0 -0.839423623 -2.0771284569 -1.0083925132 0 -1.5017377621 -3.1619854669 1.0400463939 0 -1.8363253031 -2.4305842307 -0.0994464282 0 -0.4209395383 1.2666603012 -1.260276233 0 0.8222035984 1.7961911212 1.5344999559 0 -0.1925142599 4.3173120119 -1.8507978682 0 0.9859759538 3.0264824088 -2.1214738227 0 1.4258135896 4.4374807872 -1.1435008697 0 -1.3514490729 4.5525081752 0.4513525058 0 0.2638576781 4.8094541508 1.1287578953 0 -0.788017127 3.5570200419 1.8035493894 0 -1.5889221805 1.3104911342 1.6017413687 0 4.9770048802 0.9162712119 1.2195014714 0 2.3874674127 -1.0478494521 1.0124845635 0 6.1989514003 -0.7771240256 -0.9765704817 0 6.1336182462 -3.2099082597 -1.3954956153 0 4.1574961232 -4.5555565806 -0.6770240037 0 1.2564765556 -2.1767924798 -1.5001057587 0 0.0990564569 -4.1006105889 2.1572531737 0 -1.0881154444 -1.5084979593 -1.896449373 0 -2.2685747095 -3.4371761772 1.7552185174 0 -2.8635137528 -2.1361032587 -0.2742508048