Gaussian 16 GINC-FUENTE ALCAMI Optimization Prallethrin_RR CONF9 octanol EM64L-G16RevC.01 6-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 46 46 81 81 628 (5D, 7F) 6-311+G(d,p) 132 132 C1[X(C19H24O3)] C1[X(C19H24O3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 276.20149999999984 0 1 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5063,-.9955,-.1137;-.6947,-.9748,1.7782;5.0131,-1.5491,-.8104;-3.0655,-1.5438,-.2039;-3.0525,-.0931,.1673;-1.7793,-.7466,-.3432;-3.2245,-2.5639,.8971;-3.7083,-1.9766,-1.5001;-3.7012,.9502,-.65;-.6379,-.9186,.5729;-4.4533,1.9619,-.2033;1.7451,-1.1472,.5847;-5.0425,2.9555,-1.1597;-4.7884,2.2143,1.2349;2.6994,-2.0075,-.2324;2.4392,.1865,.7208;3.6855,.1436,.2286;3.9587,-1.1807,-.34;1.763,1.341,1.3564;4.6995,1.2472,.2102;4.4273,2.2138,-.8472;4.1812,3.0094,-1.7138;-3.0498,.0812,1.2378;-1.5003,-.5151,-1.3653;-2.688,-3.4854,.6607;-4.2805,-2.8201,1.0047;-2.877,-2.2111,1.8655;-3.3463,-2.9641,-1.7931;-3.5037,-1.2976,-2.327;-4.7923,-2.0436,-1.3857;-3.5395,.8835,-1.722;1.5671,-1.576,1.5733;2.3087,-2.1965,-1.2351;2.9046,-2.9758,.2252;-4.7017,3.9694,-.9324;-4.7808,2.7388,-2.1955;-6.1333,2.9741,-1.0853;-4.3535,1.4945,1.9253;-4.4537,3.2096,1.5392;-5.8715,2.1974,1.383;1.3735,1.0697,2.3394;.9092,1.6675,.7573;2.4278,2.195,1.4728;4.7189,1.7639,1.173;5.6982,.8272,.0678;3.9742,3.7171,-2.4846; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6476400/Gau-4140590.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6476400/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 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=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 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 Prallethrin_RR CONF9 octanol 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 16 16 16 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 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 (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 1 1 2 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 19 19 19 20 20 20 21 22 10 12 10 18 5 6 7 8 6 9 23 10 24 25 26 27 28 29 30 11 31 13 14 15 16 32 35 36 37 38 39 40 18 33 34 17 19 18 20 41 42 43 21 44 45 22 46 1.3366 1.4303 1.2079 1.2119 1.4975 1.5196 1.5093 1.5102 1.5194 1.4755 1.0846 1.4737 1.0845 1.0922 1.092 1.0876 1.0918 1.0893 1.0921 1.3374 1.0862 1.4998 1.4981 1.5226 1.5096 1.0922 1.0935 1.0901 1.0935 1.0882 1.0933 1.0933 1.5103 1.0927 1.0904 1.3407 1.4813 1.4669 1.4989 1.0916 1.0929 1.0885 1.4582 1.0928 1.0927 1.2018 1.0668 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A81 A82 10 5 5 6 6 7 4 4 6 6 9 4 4 5 5 10 4 4 4 25 25 26 4 4 4 28 28 29 5 5 11 1 1 2 9 9 13 1 1 1 15 15 16 11 11 11 35 35 36 11 11 11 38 38 39 12 12 12 18 18 33 12 12 17 16 16 18 3 3 15 16 16 16 41 41 42 17 17 17 21 21 44 1 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 12 7 8 7 8 8 9 23 9 23 23 10 24 10 24 24 25 26 27 26 27 27 28 29 30 29 30 30 11 31 31 2 6 6 13 14 14 15 16 32 16 32 32 35 36 37 36 37 37 38 39 40 39 40 40 18 33 34 33 34 34 17 19 19 18 20 20 15 17 17 41 42 43 42 43 43 21 44 45 44 45 45 119.7837 118.35 119.6066 120.7048 115.5889 112.8055 122.9515 113.6012 119.1043 113.4932 115.7263 122.5018 114.5935 119.3656 116.1328 114.2983 111.1351 109.4103 113.367 107.3669 108.0225 107.2973 110.3895 113.1384 110.4995 107.3215 107.5625 107.7099 126.665 115.9599 117.374 123.3798 110.5125 126.1051 120.6049 125.0196 114.3753 109.922 110.3972 110.0256 105.0362 111.4755 109.8873 111.0499 112.3272 111.0842 107.8803 106.3261 107.9128 114.0945 110.6177 110.4267 107.6529 107.442 106.2458 104.5704 111.4756 113.2337 109.1118 111.043 107.385 111.4695 121.1616 127.3587 110.1423 127.5817 122.2722 125.9249 125.9416 108.1331 110.8272 110.741 112.2482 106.8058 108.4658 107.5375 111.7543 110.4414 109.6852 109.1984 109.3262 106.2793 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A83 A84 A85 A86 20 21 20 21 21 22 21 22 22 46 22 46 1 4 1 4 -1 -1 -2 -2 179.0734 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.6034 179.4263 180.1876 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 12 12 10 10 10 7 7 8 8 7 7 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 9 9 23 23 4 4 6 6 23 23 4 4 5 5 24 24 5 5 31 31 9 9 9 14 14 14 9 9 9 13 13 13 1 1 1 16 16 16 32 32 32 1 1 15 15 32 32 12 12 33 33 34 34 12 12 19 19 12 12 12 17 17 17 16 16 20 20 16 16 16 18 18 18 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 10 10 12 12 12 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 17 17 17 17 19 19 19 19 19 19 18 18 18 18 20 20 20 20 20 20 2 6 15 16 32 9 23 9 23 10 24 10 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 10 24 10 24 11 31 11 31 11 31 1 2 1 2 1 2 13 14 13 14 35 36 37 35 36 37 38 39 40 38 39 40 18 33 34 18 33 34 18 33 34 17 19 17 19 17 19 3 17 3 17 3 17 18 20 18 20 41 42 43 41 42 43 3 15 3 15 21 44 45 21 44 45 -0.2489 179.2026 145.8711 -98.7141 22.7396 -141.4216 6.5427 2.985 150.9493 -0.147 145.7661 -141.7957 4.1175 -147.9139 93.6934 -26.0192 -77.24 164.3673 44.6547 65.3813 -53.0114 -172.724 160.391 40.1091 -80.7508 91.2728 -29.009 -149.8689 -53.3653 -173.6472 65.4929 133.9843 -9.3346 -7.6146 -150.9335 136.2092 -44.193 -151.9131 27.6847 -11.1371 168.4607 134.4483 -46.1186 -155.5104 23.9227 -11.5555 167.8776 179.61 -0.594 0.0172 179.8132 -120.9085 0.0023 120.9793 59.2749 -179.8142 -58.8373 0.5574 122.103 -120.5694 -179.6354 -58.0898 59.2378 126.6906 8.9291 -112.29 7.926 -109.8354 128.9455 -111.0335 131.2051 9.986 -125.1145 55.9706 -6.6699 174.4153 113.3498 -65.5651 172.8902 -6.8881 -67.7426 112.4792 50.4298 -129.3484 2.3649 -178.347 -178.8033 0.4847 52.5374 -65.8112 173.9874 -126.1921 115.4593 -4.7421 -176.7651 3.0131 3.9022 -176.3196 -77.8836 43.8911 160.7035 101.3259 -136.8994 -20.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 650 A 628 A 984 650 1744.6330474687 46 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= 628 RedAO= T EigKep= 1.52D-06 NBF= 628 NBsUse= 627 1.00D-06 EigRej= 6.59D-07 NBFU= 627 Berny optimization. local minimum Step number 28 out of a maximum of 247 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00089 0.00169 0.00238 0.00261 0.00636 0.00651 0.00772 0.00804 0.01063 0.01123 0.01283 0.01371 0.01429 0.01641 0.01870 0.02033 0.02037 0.02392 0.02654 0.02834 0.02991 0.03150 0.04012 0.04379 0.04438 0.04512 0.04552 0.04784 0.05417 0.05554 0.05564 0.05723 0.05861 0.05907 0.06521 0.06745 0.06990 0.07066 0.07290 0.07340 0.07437 0.07527 0.07689 0.07878 0.08382 0.08757 0.09382 0.09813 0.10100 0.10609 0.12073 0.15093 0.15206 0.15601 0.15984 0.15996 0.15999 0.16000 0.16001 0.16002 0.16006 0.16011 0.16017 0.16021 0.16090 0.16106 0.16127 0.16153 0.16247 0.16414 0.16562 0.18284 0.18764 0.21542 0.22518 0.22926 0.23004 0.24490 0.24694 0.24833 0.25008 0.25145 0.25564 0.25880 0.26614 0.27520 0.29356 0.29690 0.30467 0.31297 0.31444 0.31467 0.32425 0.32512 0.32768 0.33012 0.34409 0.34419 0.34444 0.34455 0.34477 0.34519 0.34538 0.34553 0.34574 0.34581 0.34602 0.34612 0.34659 0.34694 0.34776 0.34834 0.34867 0.34972 0.35036 0.35127 0.35196 0.35236 0.35436 0.35454 0.35548 0.35687 0.37350 0.37691 0.38302 0.41184 0.55693 0.56216 0.60276 0.97358 0.99793 1.05809 -4.65847379e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 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 A83 A84 A85 A86 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 2.56557 2.74530 2.29921 2.31183 2.85004 2.90191 2.86565 2.86803 2.90610 2.79529 2.04798 2.78363 2.04645 2.06996 2.06937 2.05917 2.06867 2.06169 2.06968 2.53781 2.05407 2.84970 2.84684 2.88629 2.86621 2.06185 2.07318 2.06502 2.07305 2.06012 2.07266 2.07259 2.86798 2.06624 2.06181 2.54871 2.80812 2.77966 2.84922 2.06943 2.07045 2.06003 2.76524 2.06706 2.06954 2.27466 2.01480 2.07295 2.06036 2.09567 2.09370 2.01810 1.97273 2.15970 1.97506 2.07996 1.95874 2.02620 2.13624 2.00847 2.07617 2.03664 1.99118 1.93125 1.90848 1.96402 1.88090 1.88889 1.88797 1.92053 1.97070 1.92056 1.88222 1.88233 1.88490 2.21440 2.01849 2.05029 2.14751 1.92742 2.20823 2.10744 2.18341 1.99233 1.91887 1.92868 1.89402 1.83831 1.96202 1.92193 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0.00016 0.00008 0.00016 0.00015 -0.00001 0.00013 -0.00000 0.00014 -0.00003 0.00011 -0.00034 -0.00014 -0.00040 -0.00021 -0.00040 -0.00020 -0.00009 -0.00004 -0.00024 -0.00019 0.00070 0.00070 0.00057 0.00086 0.00086 0.00074 0.00035 0.00015 0.00030 0.00010 -0.00017 -0.00015 -0.00014 -0.00012 -0.00009 -0.00009 2.56559 2.74528 2.29921 2.31184 2.85002 2.90189 2.86566 2.86804 2.90617 2.79528 2.04798 2.78362 2.04645 2.06996 2.06937 2.05916 2.06867 2.06169 2.06968 2.53782 2.05407 2.84970 2.84684 2.88631 2.86621 2.06185 2.07318 2.06502 2.07305 2.06012 2.07267 2.07259 2.86797 2.06625 2.06180 2.54871 2.80812 2.77966 2.84923 2.06945 2.07044 2.06003 2.76524 2.06706 2.06954 2.27466 2.01480 2.07294 2.06039 2.09564 2.09375 2.01809 1.97271 2.15972 1.97506 2.07999 1.95870 2.02620 2.13631 2.00848 2.07610 2.03663 1.99118 1.93124 1.90848 1.96403 1.88090 1.88888 1.88798 1.92053 1.97070 1.92055 1.88222 1.88233 1.88490 2.21437 2.01851 2.05030 2.14748 1.92742 2.20826 2.10744 2.18341 1.99233 1.91888 1.92868 1.89402 1.83830 1.96199 1.92196 1.93228 1.95872 1.93296 1.88913 1.85778 1.88935 1.98770 1.92388 1.92241 1.88488 1.88290 1.85691 1.81759 1.93102 1.98992 1.89602 1.93875 1.88853 1.93915 2.10348 2.24040 1.92177 2.23959 2.12182 2.19167 2.20043 1.89109 1.92326 1.91925 1.96059 1.86024 1.90686 1.89065 1.96155 1.92535 1.89670 1.90844 1.90079 1.86848 3.13019 3.14378 3.14215 3.14457 -0.02354 3.11103 2.55877 -1.70258 0.40642 -2.48374 0.12446 0.04973 2.65793 -0.01375 2.53736 -2.47498 0.07613 -2.64211 1.57193 -0.52656 -1.41091 2.80312 0.70463 1.06665 -1.00250 -3.10099 2.75974 0.65579 -1.45161 1.54616 -0.55779 -2.66519 -0.96166 -3.06562 1.11017 2.32274 -0.17559 -0.13048 -2.62881 2.49183 -0.65479 -2.52995 0.60661 -0.10231 3.03426 2.34567 -0.80326 -2.72495 0.40931 -0.21072 2.92354 3.13795 -0.00501 0.00146 -3.14150 -2.11673 -0.00379 2.10991 1.02608 3.13902 -1.03046 -0.00672 2.11480 -2.12457 3.13359 -1.02807 1.01574 2.24694 0.21273 -1.92054 0.16884 -1.86537 2.28454 -1.92425 2.32473 0.19146 -2.21337 0.94535 -0.14181 3.01691 1.97754 -1.14692 2.99170 -0.14702 -1.23302 1.91144 0.84225 -2.29648 0.04933 -3.09205 -3.11108 0.03072 1.00977 -1.03584 3.14032 -2.11144 2.12613 0.01911 -3.07362 0.06509 0.06778 -3.07670 -1.56044 0.57431 2.61776 1.58138 -2.56705 -0.52360 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000004 0.001250 0.000325 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.267936e-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 1 1 2 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 19 19 19 20 20 20 21 22 10 12 10 18 5 6 7 8 6 9 23 10 24 25 26 27 28 29 30 11 31 13 14 15 16 32 35 36 37 38 39 40 18 33 34 17 19 18 20 41 42 43 21 44 45 22 46 1.3576 1.4527 1.2167 1.2234 1.5082 1.5356 1.5164 1.5177 1.5378 1.4792 1.0837 1.473 1.0829 1.0954 1.0951 1.0897 1.0947 1.091 1.0952 1.343 1.087 1.508 1.5065 1.5274 1.5167 1.0911 1.0971 1.0928 1.097 1.0902 1.0968 1.0968 1.5177 1.0934 1.0911 1.3487 1.486 1.4709 1.5077 1.0951 1.0956 1.0901 1.4633 1.0938 1.0952 1.2037 1.0662 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A81 A82 10 5 5 6 6 7 4 4 6 6 9 4 4 5 5 10 4 4 4 25 25 26 4 4 4 28 28 29 5 5 11 1 1 2 9 9 13 1 1 1 15 15 16 11 11 11 35 35 36 11 11 11 38 38 39 12 12 12 18 18 33 12 12 17 16 16 18 3 3 15 16 16 16 41 41 42 17 17 17 21 21 44 1 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 12 7 8 7 8 8 9 23 9 23 23 10 24 10 24 24 25 26 27 26 27 27 28 29 30 29 30 30 11 31 31 2 6 6 13 14 14 15 16 32 16 32 32 35 36 37 36 37 37 38 39 40 39 40 40 18 33 34 33 34 34 17 19 19 18 20 20 15 17 17 41 42 43 42 43 43 21 44 45 44 45 45 118.7715 118.05 120.0732 119.9603 115.6289 113.0294 123.7416 113.1625 119.1729 112.2273 116.093 122.3975 115.0767 118.956 116.691 114.0864 110.6526 109.3479 112.5303 107.7678 108.2254 108.1726 110.0382 112.9127 110.0402 107.8431 107.8493 107.9966 126.8756 115.6508 117.473 123.0432 110.433 126.5225 120.7476 125.1003 114.152 109.943 110.5051 108.5194 105.3272 112.4156 110.1186 110.7119 112.2264 110.7504 108.2394 106.4432 108.2518 113.8864 110.2297 110.1468 107.9952 107.8822 106.393 104.1407 110.6416 114.0121 108.6372 111.0796 108.2041 111.1046 120.5189 128.368 110.1101 128.3185 121.5714 125.5734 126.0752 108.3512 110.1984 109.9596 112.3337 106.5844 109.2581 108.3235 112.3878 110.3137 108.6735 109.3457 108.9084 107.056 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A83 A84 A85 20 21 20 21 22 21 22 46 22 1 4 1 -1 -1 -2 179.363 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.1202 180.0325 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 12 12 10 10 10 7 7 8 8 7 7 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 9 9 23 23 4 4 6 6 23 23 4 4 5 5 24 24 5 5 31 31 9 9 9 14 14 14 9 9 9 13 13 13 1 1 1 16 16 16 32 32 32 1 1 15 15 32 32 12 12 33 33 34 34 12 12 19 19 12 12 12 17 17 17 16 16 20 20 16 16 16 18 18 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 10 10 12 12 12 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 17 17 17 17 19 19 19 19 19 19 18 18 18 18 20 20 20 20 20 2 6 15 16 32 9 23 9 23 10 24 10 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 10 24 10 24 11 31 11 31 11 31 1 2 1 2 1 2 13 14 13 14 35 36 37 35 36 37 38 39 40 38 39 40 18 33 34 18 33 34 18 33 34 17 19 17 19 17 19 3 17 3 17 3 17 18 20 18 20 41 42 43 41 42 43 3 15 3 15 21 44 45 21 44 -1.3468 178.2497 146.6153 -97.5413 23.2933 -142.312 7.1252 2.8489 152.2862 -0.7783 145.3802 -141.7969 4.3616 -151.3943 90.0516 -30.1818 -80.8563 160.5896 40.3562 61.0978 -57.4563 -177.6897 158.1083 37.5607 -83.1846 88.5766 -31.9711 -152.7164 -55.11 -175.6576 63.5971 133.0902 -10.0613 -7.47 -150.6215 142.7778 -37.5118 -144.949 34.7613 -5.8532 173.8572 134.3735 -46.0474 -156.1498 23.4294 -12.0871 167.4921 179.79 -0.2879 0.0844 -179.9936 -121.28 -0.2172 120.8887 58.7899 179.8527 -59.0414 -0.384 121.1691 -121.7286 179.5426 -58.9043 58.198 128.7354 12.1792 -110.0479 9.6687 -106.8875 130.8854 -110.2556 133.1883 10.9611 -126.8163 54.1572 -8.125 172.8485 113.3064 -65.7201 171.4313 -8.4157 -70.6237 109.5293 48.2799 -131.5671 2.8317 -177.159 -178.2379 1.7714 57.8159 -59.3891 179.8941 -121.0257 121.7693 1.0525 -176.1252 3.7209 3.8663 -176.2877 -89.3972 32.914 149.9948 90.6131 -147.0758 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0455625835 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.20149999999984 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5063,-.9955,-.1137;-.6948,-.9748,1.7782;5.0131,-1.5491,-.8104;-3.0655,-1.5438,-.2039;-3.0525,-.0931,.1673;-1.7794,-.7466,-.3432;-3.2245,-2.5639,.8971;-3.7084,-1.9766,-1.5001;-3.7012,.9502,-.65;-.6379,-.9186,.5729;-4.4533,1.9619,-.2033;1.7451,-1.1472,.5847;-5.0425,2.9555,-1.1597;-4.7884,2.2143,1.2349;2.6994,-2.0075,-.2324;2.4391,.1865,.7208;3.6855,.1436,.2286;3.9587,-1.1808,-.34;1.763,1.341,1.3564;4.6995,1.2472,.2102;4.4273,2.2138,-.8472;4.1812,3.0094,-1.7138;-3.0498,.0812,1.2378;-1.5003,-.5151,-1.3653;-2.688,-3.4854,.6607;-4.2806,-2.8201,1.0047;-2.877,-2.2111,1.8655;-3.3463,-2.9641,-1.7931;-3.5037,-1.2976,-2.327;-4.7923,-2.0436,-1.3857;-3.5395,.8835,-1.722;1.5671,-1.576,1.5733;2.3087,-2.1965,-1.2351;2.9046,-2.9757,.2252;-4.7017,3.9694,-.9324;-4.7808,2.7388,-2.1955;-6.1333,2.974,-1.0853;-4.3535,1.4944,1.9253;-4.4537,3.2096,1.5392;-5.8715,2.1973,1.383;1.3735,1.0697,2.3394;.9092,1.6675,.7573;2.4278,2.195,1.4728;4.7189,1.7639,1.173;5.6982,.8271,.0678;3.9742,3.7171,-2.4846; 0.000000 2.241053 0.000000 4.593816 6.293662 0.000000 3.614767 3.142146 8.101348 0.000000 3.682140 2.988537 8.254053 1.497487 0.000000 2.310561 2.393482 6.855615 1.519637 1.519371 0.000000 4.171389 3.114715 8.473699 1.509305 2.582049 2.632410 0.000000 4.543957 4.564290 8.759092 1.510199 2.599562 2.563674 2.515090 0.000000 4.666477 4.317411 9.067000 2.612174 1.475547 2.581986 3.869087 3.047825 0.000000 1.336622 1.207947 5.851914 2.624425 2.583825 1.473666 3.082640 3.852824 3.790961 0.000000 5.775099 5.164977 10.114750 3.770449 2.514515 3.808613 4.817043 4.212924 1.337432 4.843237 0.000000 1.430253 2.721629 3.575933 4.890982 4.929782 3.666544 5.177079 5.897017 5.965393 2.394030 6.979131 0.000000 6.891604 6.556053 11.024030 5.006655 3.874988 5.002075 6.164415 5.120736 2.465840 6.116500 1.499753 8.120849 0.000000 6.336835 5.217606 10.696531 4.377462 3.078560 4.506852 5.038981 5.119630 2.516471 5.242134 1.498107 7.376309 2.519551 0.000000 2.418229 4.077865 2.428467 5.783592 6.075241 4.654154 6.056233 6.532005 7.063239 3.601616 8.180320 1.522558 9.242763 8.720278 0.000000 2.414474 3.505413 3.461529 5.843855 5.526560 4.449551 6.298652 6.885002 6.337641 3.272840 7.177171 1.509639 8.196313 7.524214 2.406200 0.000000 3.394419 4.778960 2.389034 6.972117 6.742398 5.566282 7.451552 7.883656 7.482276 4.465256 8.350557 2.357544 9.274257 8.781040 2.410828 1.340688 0.000000 3.464830 5.117056 1.211863 7.034967 7.113211 5.754493 7.419093 7.795091 7.956833 4.693763 8.980939 2.399218 9.940000 9.514161 1.510321 2.303015 1.466950 0.000000 3.033211 3.403144 4.859139 5.837121 5.163353 4.449190 6.350991 7.007314 5.834001 3.388863 6.438997 2.605258 7.433251 6.610479 3.822775 1.481261 2.530156 3.749475 0.000000 4.766387 6.041057 2.993263 8.261835 7.867186 6.801292 8.819725 9.165744 8.449836 5.771562 9.189990 3.821290 9.985128 9.591985 3.845740 2.548587 1.498884 2.597430 3.153711 0.000000 5.119818 6.579944 3.808396 8.406955 7.892990 6.894992 9.188050 9.174702 8.228492 6.122546 8.907514 4.532228 9.504023 9.448027 4.602497 3.243704 2.448106 3.464054 3.566037 1.458221 0.000000 5.666067 7.200127 4.721024 8.690592 8.092590 7.177297 9.629260 9.335437 8.216019 6.624316 8.827948 5.338034 9.240488 9.475222 5.436834 4.114666 3.497254 4.415180 4.249358 2.659950 1.201843 0.000000 3.953679 2.636918 8.477207 2.172432 1.084629 2.190614 2.672686 3.487747 2.177856 2.694224 2.753827 4.992692 4.240380 2.751898 6.291020 5.514238 6.810729 7.293938 4.976378 7.903653 8.050020 8.341025 0.000000 2.413185 3.277433 6.618245 2.203879 2.221720 1.084468 3.505559 2.651354 2.739097 2.159397 4.025664 3.838597 4.963358 5.002211 4.598692 4.512563 5.465002 5.594224 4.637042 6.635198 6.546154 6.694968 3.087457 0.000000 4.123372 3.394814 8.075845 2.158618 3.447265 3.055223 1.092188 2.826086 4.734880 3.286129 5.791021 5.012486 7.095304 6.101481 5.657309 6.306618 7.346895 7.105728 6.602220 8.784971 9.240230 9.747050 3.631037 3.786515 0.000000 5.243444 4.106276 9.554145 2.136785 3.105768 3.517444 1.091974 2.704273 4.158025 4.131700 4.935277 6.267685 6.214784 5.065217 7.135135 7.367132 8.534840 8.507746 7.345982 9.890230 10.227282 10.628920 3.160180 4.319690 1.759904 0.000000 4.103878 2.509708 8.357792 2.182443 2.720413 2.868469 1.087619 3.474656 4.123214 2.890515 4.917195 4.912927 6.366771 4.861658 5.961448 5.943130 7.161765 7.256296 5.865761 8.491467 8.960629 9.480676 2.383007 3.899959 1.763756 1.755440 0.000000 4.640905 4.872630 8.535076 2.149777 3.488786 3.078132 2.722562 1.091770 4.093216 4.137322 5.293223 5.905760 6.190299 6.169604 6.316776 7.051078 7.949277 7.658710 7.386408 9.299696 9.388014 9.609980 4.306739 3.096498 2.593574 2.953210 3.764636 0.000000 4.590180 4.984682 8.654427 2.181785 2.806361 2.685608 3.475083 1.089313 2.811459 4.094604 4.004554 6.004252 4.671168 5.164407 6.585573 6.841741 7.764810 7.723343 6.947567 8.955838 8.798949 8.830861 3.849002 2.356047 3.791844 3.744551 4.336350 1.756913 0.000000 5.549035 5.286134 9.834726 2.151382 3.040267 3.441992 2.817834 1.092070 3.270354 4.728758 4.190167 6.886568 5.010505 4.999774 7.580072 7.855283 8.902983 8.855482 7.870714 10.172145 10.169470 10.303615 3.799245 3.629647 3.270342 2.564996 3.777150 1.761850 1.761525 0.000000 4.741886 4.878222 8.938413 2.901943 2.181805 2.767011 4.340911 2.873659 1.086209 4.115005 2.074728 6.113273 2.620800 3.474762 7.035648 6.495952 7.520108 7.899023 6.148400 8.470382 8.124381 8.008020 3.105441 2.498330 5.048707 4.658411 4.783884 3.853049 2.263754 3.201660 0.000000 2.075684 2.349331 4.190215 4.961909 5.051382 3.944567 4.938889 6.118542 6.251340 2.508994 7.205426 1.092223 8.467082 7.407654 2.174574 2.143304 3.041904 3.088233 2.931657 4.431853 5.329436 6.218066 4.916755 4.378318 4.752237 6.005480 4.498767 6.115655 6.403349 7.029718 6.556330 0.000000 2.438938 4.426432 2.813047 5.511031 5.927302 4.428275 5.941195 6.026864 6.808980 3.685689 8.005060 2.174912 8.977133 8.713463 1.092666 3.085652 3.084470 2.134392 4.419036 4.434441 4.908100 5.553030 6.325843 4.165596 5.497445 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2.753418 4.163581 4.121844 4.995437 6.286573 6.275642 5.184414 7.185399 7.370641 8.561122 8.555981 7.295038 9.928603 10.418647 10.941153 3.119753 4.344749 1.769488 0.000000 4.043157 2.447166 8.304202 2.180197 2.730366 2.834935 1.089666 3.487480 4.151408 2.822057 4.985842 4.846420 6.437933 4.974011 5.902689 5.878212 7.102345 7.195363 5.783670 8.449403 9.078850 9.721425 2.393079 3.865947 1.770260 1.769417 0.000000 4.635014 4.882984 8.629595 2.154139 3.502402 3.072812 2.746578 1.094694 4.128678 4.131313 5.382436 5.927987 6.280590 6.307552 6.363907 7.069220 7.997528 7.726387 7.352139 9.368594 9.545016 9.839276 4.317556 3.090086 2.569300 3.043827 3.768106 0.000000 4.644521 5.019650 8.832742 2.187003 2.813225 2.713108 3.490567 1.090998 2.830400 4.126802 4.060083 6.083539 4.726739 5.251815 6.701128 6.913007 7.879311 7.866148 6.947144 9.095709 9.059221 9.192043 3.854108 2.404728 3.786290 3.779569 4.342314 1.766502 0.000000 5.581278 5.306468 9.955869 2.154562 3.075600 3.470907 2.812587 1.095225 3.348207 4.745897 4.353141 6.933903 5.171424 5.227529 7.650620 7.903634 8.983347 8.950039 7.865965 10.279990 10.420247 10.672728 3.832681 3.674628 3.206174 2.588626 3.797423 1.769988 1.768655 0.000000 4.828175 4.922173 9.138014 2.890208 2.182104 2.808531 4.330305 2.854964 1.086968 4.164710 2.081315 6.214659 2.636321 3.489131 7.165999 6.599406 7.668165 8.064229 6.183706 8.654690 8.497933 8.543916 3.113072 2.572427 5.035895 4.622992 4.782118 3.832908 2.232001 3.195849 0.000000 2.075540 2.323355 4.200145 4.964988 5.045105 3.935704 4.923456 6.132311 6.243013 2.498181 7.138419 1.091085 8.423374 7.266468 2.189573 2.151602 3.050599 3.092976 2.935053 4.449455 5.421377 6.355708 4.878572 4.369608 4.805024 5.979881 4.396032 6.109489 6.441568 7.032577 6.606474 0.000000 2.445438 4.456575 2.833659 5.597730 5.997084 4.484640 6.013330 6.130403 6.881077 3.725590 8.019464 2.169290 9.011984 8.662016 1.093409 3.067516 3.069128 2.135295 4.390603 4.423072 4.837513 5.446534 6.360185 4.219777 5.613358 7.082769 6.015254 5.810073 6.119340 7.204100 6.762383 2.983394 0.000000 3.142734 4.419841 2.748080 6.201493 6.662823 5.252047 6.203192 6.962656 7.784187 4.140306 8.870779 2.208959 10.034913 9.268557 1.091061 3.266370 3.240945 2.164450 4.640510 4.614151 5.484299 6.358076 6.780918 5.323478 5.705348 7.265831 5.987539 6.595515 7.192235 7.961274 7.865385 2.395101 1.769559 0.000000 7.199844 6.888962 11.156361 5.838570 4.538148 5.569453 7.007307 6.128049 3.207003 6.495147 2.155889 8.312274 1.097081 2.791564 9.502285 8.146512 9.211317 10.049058 7.174520 9.785171 9.465784 9.357307 4.785773 5.506543 7.938852 7.136605 7.096432 7.175989 5.605648 6.180174 3.409493 8.654335 9.303211 10.331590 0.000000 6.843692 6.821471 10.921308 5.059047 4.089751 4.990052 6.374281 4.943564 2.611847 6.202763 2.171375 8.136447 1.092764 3.483387 9.155373 8.222327 9.251321 9.858315 7.527710 9.993169 9.635130 9.489042 4.696743 4.740640 7.194145 6.462752 6.728084 5.948804 4.265710 4.955362 2.298029 8.556704 8.776652 9.947608 1.774308 0.000000 7.810612 7.281464 12.102218 5.604895 4.538562 5.806767 6.644655 5.669081 3.205212 6.928539 2.156318 9.042922 1.097011 2.794023 10.216638 9.139293 10.284399 10.972613 8.277016 11.035081 10.817341 10.773641 4.825003 5.857244 7.605630 6.511452 6.879132 6.747808 5.271122 5.414891 3.406756 9.281953 9.965057 10.936862 1.757373 1.774390 0.000000 5.745013 4.318618 10.108393 4.012797 2.719307 4.079702 4.453515 5.056953 2.722050 4.547223 2.188149 6.655537 3.494124 1.090169 8.072258 6.828991 8.147949 8.889795 5.871374 9.031737 9.298568 9.669805 2.050123 4.771982 5.518927 4.533663 4.109143 6.025333 5.239780 5.077854 3.797724 6.521869 8.184009 8.612152 3.803214 4.339513 3.801527 0.000000 6.574309 5.523378 10.662947 5.309632 3.851701 5.082275 6.036149 6.165194 3.240611 5.590516 2.148294 7.456889 2.784515 1.096807 8.869985 7.310691 8.540151 9.467777 6.155370 9.185118 9.238774 9.444730 3.472933 5.498408 7.071975 6.168702 5.758390 7.195624 6.061507 6.224830 4.115730 7.494566 8.948704 9.562078 2.596462 3.787848 3.139565 1.769251 0.000000 7.245998 6.014436 11.656516 5.060216 3.859436 5.349119 5.620919 5.716957 3.242540 6.096968 2.147222 8.271545 2.777865 1.096769 9.639730 8.409374 9.694296 10.450374 7.416292 10.511969 10.623560 10.853091 3.534468 5.856454 6.705926 5.442852 5.498292 6.777104 5.759926 5.473054 4.116592 8.219899 9.643199 10.222159 3.126641 3.783843 2.591919 1.767952 1.756384 0.000000 3.365589 2.982846 5.482368 5.776656 5.079602 4.540900 6.058407 7.100028 5.883354 3.363776 6.314148 2.876224 7.463365 6.137092 4.247301 2.128646 3.254473 4.348837 1.095093 3.947590 4.755184 5.615697 4.655936 4.962348 6.417138 6.978824 5.357213 7.478964 7.199720 7.889699 6.447384 2.783214 4.934636 4.860486 7.363783 7.813465 8.351811 5.517861 5.968999 7.158009 0.000000 2.745588 3.144815 5.486390 5.091959 4.270155 3.657851 5.798749 6.205413 4.773417 2.901366 5.275421 2.883665 6.247466 5.457128 4.172307 2.126061 3.255783 4.329985 1.095637 3.969873 4.254675 4.811818 4.174608 3.769636 6.213784 6.723770 5.365414 6.662263 6.069222 7.050818 5.144124 3.330972 4.493059 5.052014 6.133903 6.437903 7.236520 5.089225 5.296073 6.546211 1.756296 0.000000 4.027694 4.442504 5.137240 6.804280 6.007103 5.377959 7.375179 7.942881 6.492232 4.426216 6.859858 3.534183 7.740791 6.875416 4.562627 2.151206 2.737911 4.154237 1.090123 2.831416 3.299667 4.052289 5.796629 5.466215 7.716968 8.321319 6.825461 8.335546 7.810480 8.804862 6.867756 3.904406 5.116456 5.398675 7.460171 7.972490 8.727159 6.497711 6.525295 7.946879 1.781874 1.771940 0.000000 5.194485 6.061179 3.947494 8.551531 8.003067 7.094299 9.027547 9.597379 8.576862 5.998124 9.075804 4.207005 9.920162 9.176715 4.541969 2.787154 2.148227 3.441493 2.953728 1.093843 2.097193 3.201846 7.868949 7.056803 9.145480 10.055435 8.502237 9.790456 9.460213 10.557570 8.821405 4.636273 5.211312 5.247951 9.642223 10.037838 10.941848 8.768225 8.847658 10.253282 3.532996 3.836304 2.324834 0.000000 5.557346 6.815722 2.664058 9.157967 8.863139 7.723759 9.593796 10.065230 9.518773 6.617480 10.196965 4.431096 11.050335 10.453058 4.148765 3.370255 2.128379 2.702563 4.173703 1.095151 2.092663 3.197449 8.853979 7.576022 9.517338 10.670499 9.169384 10.076346 9.928922 11.094179 9.631412 4.955035 4.756018 4.715969 10.869853 11.039216 12.097033 10.020691 10.238755 11.539040 4.796379 4.997940 3.841670 1.760274 0.000000 6.550176 8.236383 5.351626 9.501211 8.944616 7.994752 10.508035 10.012187 8.952056 7.567816 9.465010 6.304152 9.759527 10.102553 6.227603 5.199252 4.520041 5.212452 5.420501 3.733138 2.269883 1.066187 9.269453 7.389192 10.630938 11.491652 10.376167 10.213415 9.439108 11.003973 8.726838 7.250865 6.134476 7.211621 9.393279 9.489195 10.850112 10.110497 9.751696 11.164520 6.471951 5.483988 4.874741 4.226347 4.220572 0.000000 C19H24O3 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 0 276.20149999999984 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6087,-.9874,-.2508;-.6319,-1.1953,1.6313;5.216,-1.3251,-.7396;-2.9709,-1.6398,-.4492;-3.0133,-.2289,.0819;-1.6963,-.7841,-.4856;-3.0899,-2.7795,.544;-3.5836,-1.9628,-1.7997;-3.6829,.8914,-.6143;-.5655,-1.0132,.4302;-4.3705,1.8964,-.048;1.8488,-1.1561,.4869;-4.9969,2.9753,-.8951;-4.5951,2.0664,1.4319;2.8706,-1.8959,-.374;2.4769,.1918,.7855;3.7583,.2338,.3668;4.1117,-1.0249,-.3073;1.6971,1.2513,1.4765;4.7555,1.3544,.5198;4.711,2.2965,-.599;4.663,3.0659,-1.5235;-3.0051,-.1805,1.1646;-1.4052,-.4359,-1.4688;-2.566,-3.6685,.1765;-4.1455,-3.042,.6703;-2.6836,-2.5247,1.5225;-3.1453,-2.8825,-2.2001;-3.4309,-1.1718,-2.5354;-4.6618,-2.123,-1.694;-3.5974,.8904,-1.6979;1.6297,-1.6824,1.4172;2.5346,-1.9463,-1.4133;3.0848,-2.9107,-.0354;-4.607,3.9623,-.617;-4.8128,2.8228,-1.9614;-6.0816,3.0138,-.7358;-4.1472,1.2799,2.0396;-4.1891,3.0279,1.7692;-5.6696,2.0903,1.6507;1.3417,.8875,2.4463;.8057,1.5018,.8907;2.277,2.1624,1.6247;4.58,1.8939,1.455;5.7604,.9235,.5812;4.6237,3.746,-2.3437; 0.4321096 0.1276707 0.1104914 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= 646 645 646 646 646 MxSgAt= 46 MxSgA2= 46. 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= 628 RedAO= T EigKep= 1.63D-06 NBF= 628 NBsUse= 627 1.00D-06 EigRej= 6.77D-07 NBFU= 627 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= 641 641 641 641 641 MxSgAt= 46 MxSgA2= 46. 1 -2.02901163e+00 6.07347234e-01 3.97757002e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 8 8 8 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 1 1 1 1 1 0.002422410 -0.000812889 -0.012328898 -0.000826326 -0.001134495 0.015756279 0.015281042 -0.006420716 -0.007157095 -0.003673087 -0.005662059 -0.000263295 -0.005293333 0.006591348 0.004145254 0.008392580 0.001125406 -0.003907876 -0.000546331 -0.002278792 0.003425917 -0.001164823 -0.001176553 -0.004204212 0.001997509 -0.000975194 -0.001989588 -0.010503032 0.002166014 -0.006168609 -0.000722308 0.001181292 0.000015439 0.007822845 -0.002255268 0.005361207 -0.001185234 0.001930770 -0.002647962 -0.000231961 -0.000205927 0.003811429 -0.001084050 -0.005768100 -0.001207578 -0.003554210 0.002469498 0.003660057 0.003188599 -0.001309720 -0.000802827 -0.010020201 0.005259030 0.004944528 -0.000405565 0.003095985 0.001749824 0.003042704 0.002177533 0.000744763 0.001193815 0.000850069 0.000486669 -0.000507476 0.002913689 -0.003325093 0.001075302 -0.000636817 -0.000483611 0.001131694 -0.000152449 0.001142098 0.001305249 -0.001681529 -0.000912824 -0.002315458 -0.000298795 -0.000356047 0.001877376 0.001503249 0.000718802 0.000995733 -0.002069663 -0.000035659 0.000194512 0.001202210 -0.000591699 -0.002101803 -0.000018996 0.000784373 0.000194098 -0.000595113 -0.000526227 -0.002373213 0.000714446 -0.000454040 -0.000566037 0.001021734 -0.000435805 0.001063937 -0.000731549 0.000292413 0.000814091 0.002169773 0.000981677 0.000618506 -0.000643534 -0.001792228 -0.002426638 -0.000063181 0.000601852 0.000782177 -0.001239147 0.000587994 0.000726925 0.002350733 0.000173010 -0.002489181 0.000095125 -0.000156018 -0.001231535 -0.001557070 0.001358502 -0.002039559 -0.000810540 -0.001413661 0.001186084 0.001104510 -0.000325260 -0.000641424 0.000614974 0.001289735 0.000684586 -0.001549698 -0.000938378 -0.000088985 -0.000489590 0.000392669 0.015756279 0.003467609 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -964.392307220269 -964.392327856389 -0.000020636120 -964.392327898006 -0.000000041617 -964.392328013908 -0.000000115901 -964.392328026298 -0.000000012391 -964.392328027982 -0.000000001683 -964.392328028002 -0.000000000020 -964.392328028215 -0.000000000212 -964.392328028100 0.000000000114 -964.392328028 9 9.601056575489e+02 -5.713513862664e+03 2.054517374571e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323763194 LenY= 11323340044 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) PT97591.400S Fri Sep 6 07:45:09 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O O 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 H H H H H 0.169771 -0.323616 -0.415748 0.376033 0.629787 -0.082685 -0.585903 -0.603583 -0.207853 -0.508808 0.121975 -0.564308 -0.640727 -0.782360 -0.715715 0.457944 0.714668 0.226363 -0.696329 -0.262575 0.720963 -1.231589 0.162359 0.181751 0.155757 0.156967 0.161741 0.158725 0.147567 0.157280 0.131184 0.232378 0.229558 0.218697 0.155593 0.147013 0.157106 0.148514 0.160163 0.162381 0.196010 0.202497 0.178527 0.205553 0.198631 0.198343 -0.00000 -19.17567 -19.12082 -19.11889 -10.31190 -10.26731 -10.24570 -10.21229 -10.20312 -10.19926 -10.19379 -10.18794 -10.18523 -10.18282 -10.18015 -10.17673 -10.17184 -10.16621 -10.16204 -10.15820 -10.15705 -10.15654 -10.15534 -1.11403 -1.05104 -1.02983 -0.88560 -0.87591 -0.80773 -0.80541 -0.76477 -0.74742 -0.73594 -0.71466 -0.69230 -0.68760 -0.68543 -0.67593 -0.63206 -0.57986 -0.56904 -0.55591 -0.54482 -0.53626 -0.52224 -0.49973 -0.49272 -0.48029 -0.47787 -0.47084 -0.46659 -0.45616 -0.45225 -0.44098 -0.43089 -0.42821 -0.42399 -0.42075 -0.41915 -0.40564 -0.40369 -0.39786 -0.39652 -0.38823 -0.38126 -0.37965 -0.37665 -0.37523 -0.36828 -0.36391 -0.35985 -0.35221 -0.32841 -0.32022 -0.31535 -0.29527 -0.28914 -0.28366 -0.28137 -0.27273 -0.26366 -0.22771 -0.06284 -0.01661 0.00088 0.00880 0.01509 0.01682 0.01879 0.02050 0.02326 0.02827 0.03346 0.03493 0.03870 0.04298 0.04343 0.04939 0.05047 0.05269 0.05673 0.05829 0.06044 0.06411 0.06661 0.07148 0.07345 0.07548 0.07724 0.07929 0.08338 0.08981 0.09030 0.09506 0.09687 0.10377 0.10480 0.10891 0.11089 0.11350 0.11805 0.12068 0.12375 0.12654 0.13066 0.13372 0.13612 0.14047 0.14210 0.14252 0.14530 0.14639 0.15232 0.15481 0.15783 0.16066 0.16899 0.17017 0.17113 0.17415 0.17797 0.18065 0.18231 0.18349 0.18590 0.19205 0.19416 0.19620 0.19799 0.19856 0.20074 0.20561 0.20739 0.20887 0.21496 0.21783 0.21934 0.22096 0.22404 0.22544 0.22854 0.23118 0.23402 0.23655 0.23771 0.24014 0.24541 0.24611 0.24902 0.25116 0.25492 0.25710 0.25852 0.26241 0.26443 0.26952 0.27488 0.27596 0.27747 0.28048 0.28253 0.28605 0.29054 0.29121 0.29433 0.29718 0.29897 0.30077 0.30734 0.31147 0.31266 0.31373 0.31729 0.32181 0.33058 0.33473 0.33519 0.34155 0.34769 0.34901 0.35480 0.35928 0.36445 0.36824 0.37287 0.37821 0.38710 0.38896 0.39330 0.39947 0.40290 0.40795 0.42196 0.42729 0.43063 0.43648 0.44045 0.45202 0.45281 0.45924 0.46326 0.46875 0.47947 0.48278 0.49111 0.49751 0.50349 0.51121 0.52100 0.52825 0.53113 0.53436 0.54682 0.55512 0.56354 0.56774 0.57073 0.57615 0.57941 0.58122 0.58554 0.59269 0.60138 0.60607 0.61180 0.61730 0.62044 0.62295 0.63026 0.63223 0.63676 0.63980 0.64717 0.65613 0.65929 0.66184 0.66359 0.66560 0.66931 0.67723 0.67843 0.68199 0.68612 0.68900 0.69650 0.69818 0.70076 0.70223 0.70809 0.71405 0.71855 0.72376 0.72686 0.72980 0.73222 0.73574 0.74166 0.74204 0.74397 0.74978 0.75225 0.76310 0.76585 0.77004 0.77411 0.78223 0.78485 0.78910 0.79169 0.79921 0.81589 0.82172 0.82767 0.84087 0.84714 0.85527 0.85617 0.86656 0.88617 0.89294 0.90430 0.91305 0.92144 0.93359 0.93682 0.94936 0.95461 0.97551 0.98433 0.99060 1.00604 1.01274 1.02388 1.03016 1.04069 1.05060 1.05663 1.07000 1.08831 1.09419 1.09687 1.10300 1.11279 1.14205 1.14515 1.15294 1.17200 1.18140 1.18798 1.19622 1.20089 1.21249 1.21992 1.23015 1.23869 1.24832 1.25811 1.26981 1.27250 1.28888 1.29564 1.31520 1.32337 1.33177 1.34978 1.35951 1.36414 1.37474 1.38214 1.38272 1.40862 1.41010 1.41903 1.42690 1.43957 1.45060 1.45604 1.46429 1.46481 1.47171 1.47539 1.48352 1.49026 1.49777 1.50225 1.51043 1.51864 1.52048 1.53120 1.54367 1.55627 1.55863 1.56248 1.57020 1.58659 1.58797 1.59109 1.59664 1.60341 1.60547 1.60962 1.61306 1.62094 1.62300 1.63337 1.64410 1.65156 1.65636 1.66166 1.66694 1.67146 1.67876 1.69150 1.69871 1.70261 1.70825 1.71588 1.72014 1.72615 1.72824 1.73595 1.73822 1.74524 1.75277 1.75467 1.76302 1.77740 1.78274 1.78690 1.79107 1.80865 1.82501 1.83389 1.84123 1.85491 1.86238 1.87042 1.87581 1.88681 1.89928 1.90182 1.90662 1.91196 1.92720 1.93415 1.95077 1.96356 1.97541 1.99218 1.99922 2.00915 2.01663 2.02853 2.03432 2.03788 2.04408 2.06121 2.06255 2.06778 2.09205 2.09509 2.10053 2.11120 2.12087 2.14288 2.14593 2.15717 2.16553 2.18076 2.19031 2.19097 2.21909 2.22241 2.24167 2.24654 2.26037 2.28820 2.31106 2.32226 2.33106 2.33562 2.34820 2.36687 2.38334 2.39180 2.41012 2.42913 2.44129 2.45151 2.46198 2.47541 2.48224 2.48427 2.48890 2.49819 2.50929 2.51731 2.52202 2.53269 2.54341 2.54950 2.55154 2.55686 2.56557 2.56593 2.57108 2.58513 2.59548 2.60492 2.61267 2.62158 2.62929 2.63646 2.63777 2.64475 2.65431 2.65851 2.66608 2.66797 2.68344 2.69497 2.70258 2.71931 2.72539 2.72949 2.73825 2.74947 2.75761 2.77527 2.78104 2.78507 2.79587 2.81342 2.83681 2.84324 2.85604 2.86343 2.86789 2.87358 2.87817 2.88266 2.88728 2.89434 2.90114 2.91340 2.92105 2.93614 2.94785 2.95105 2.97078 2.97975 2.99826 3.00887 3.02006 3.02308 3.05425 3.05560 3.07653 3.08615 3.08978 3.10870 3.11698 3.12782 3.14848 3.16244 3.16988 3.18955 3.21282 3.22279 3.24410 3.25211 3.26372 3.28498 3.30955 3.32929 3.35201 3.36191 3.36861 3.37704 3.45976 3.49737 3.52320 3.54147 3.58351 3.61786 3.65431 3.66431 3.68454 3.70250 3.76059 3.76753 3.80015 3.80961 3.82012 3.82867 3.83400 3.83988 3.84390 3.85214 3.85485 3.86138 3.89527 3.92583 4.04595 4.09632 4.14451 4.15608 4.17034 4.22224 4.26800 4.28029 4.31072 4.40184 4.40975 4.52933 4.57272 4.59664 5.07239 5.10204 5.13406 5.21515 5.29976 5.39077 5.66159 5.73235 5.90769 23.55256 23.64628 23.69796 23.80787 23.82839 23.85749 23.88519 23.88856 23.90587 23.94016 23.94865 23.97388 23.99019 23.99584 23.99657 24.02656 24.20724 24.24765 25.12901 49.92723 50.01917 50.02741 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 O O O 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 H H H H H 0.142932 -0.314389 -0.415491 0.363505 0.617927 -0.023922 -0.580105 -0.585899 -0.277774 -0.573179 0.183868 -0.436822 -0.640800 -0.789099 -0.736409 0.428470 0.776283 0.145193 -0.685853 -0.254165 0.649888 -1.214633 0.163960 0.183053 0.155725 0.159101 0.159054 0.161053 0.149069 0.159295 0.131497 0.234487 0.232033 0.218537 0.156245 0.148651 0.158595 0.151451 0.161887 0.162828 0.200662 0.200272 0.175911 0.195393 0.201690 0.200021 -0.00000 -2.21768497e+00 7.02154247e-01 3.60895619e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.6368 1.7847 0.9173 5.9833 -158.4797 -127.6558 -131.5581 5.8703 16.3239 1.5843 -19.2485 11.5754 7.6731 5.8703 16.3239 1.5843 -265.4128 -12.4755 -12.0303 -17.9691 58.3934 76.3600 8.0480 18.7118 -8.9321 -21.9420 -11483.6347 -2600.0714 -933.0040 187.3758 358.1305 -38.6085 -53.5775 -0.9350 -18.9048 -2155.8155 -1815.8011 -551.1410 -63.0334 -35.9431 51.4849 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -964.392328 4.542E-9 7.61E-6 -13.7403036,8.6211401,5.1191635,5.8329118,12.0154384,0.6123698 C01 [X(C19H24O3)] -2.2007698 0.7669633 0.3313191 0.000006117 0.000008655 -0.000011664 0.000007741 0.000001091 -0.000011022 0.000000223 -0.000001206 0.000018283 0.000011218 0.000006720 0.000015627 -0.000011171 0.000000645 -0.000009650 0.000006740 -0.000006987 -0.000017927 -0.000006776 -0.000002131 -0.000005873 0.000001720 -0.000000937 -0.000002577 0.000001998 -0.000002067 0.000001762 -0.000021462 -0.000001564 0.000023983 -0.000002616 -0.000000418 0.000002140 0.000009053 0.000005540 0.000011567 0.000001329 -0.000002533 -0.000000241 -0.000000284 -0.000001695 -0.000005218 0.000008815 -0.000007588 0.000017610 -0.000012379 -0.000016118 -0.000004481 0.000007574 0.000010940 0.000024125 -0.000003454 0.000001623 -0.000031231 -0.000000205 0.000007434 -0.000019650 -0.000015552 -0.000004651 -0.000009649 0.000020898 0.000012541 0.000013108 -0.000006818 -0.000002066 -0.000000479 0.000002462 0.000001244 0.000000291 0.000000900 -0.000000543 -0.000000473 0.000000560 -0.000000841 -0.000002631 -0.000000065 -0.000001802 -0.000001673 -0.000002907 -0.000003856 -0.000002361 0.000002164 -0.000000333 -0.000003564 0.000001421 -0.000000937 -0.000003653 0.000000928 -0.000000664 -0.000003292 0.000000448 0.000001934 -0.000002010 -0.000003615 -0.000001809 -0.000002869 0.000003163 0.000004553 -0.000000447 -0.000001832 -0.000000742 -0.000000966 -0.000000783 -0.000000338 -0.000001482 0.000000489 0.000000245 -0.000002073 -0.000001346 -0.000000660 -0.000002812 -0.000001695 -0.000002282 -0.000000844 -0.000001739 -0.000000666 -0.000000074 -0.000001424 -0.000002472 -0.000002511 0.000002010 -0.000001613 0.000008991 -0.000001121 -0.000000352 0.000010194 -0.000000865 -0.000000140 0.000006629 -0.000000499 0.000002327 0.000002572 0.000000530 0.000002023 0.000002713 0.000000105 0.000002494 0.000003802 276.20149999999984 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4787,-.9957,-.1679;-.7306,-1.01,1.7458;5.0713,-1.449,-.6999;-3.1127,-1.6076,-.2456;-3.1257,-.1533,.1536;-1.827,-.779,-.3821;-3.2297,-2.649,.8504;-3.754,-2.0439,-1.5501;-3.792,.9084,-.6319;-.6833,-.9404,.532;-4.4551,1.9719,-.1495;1.7294,-1.1151,.5616;-5.0815,2.9779,-1.0821;-4.6506,2.281,1.3119;2.7251,-1.9469,-.2442;2.3816,.2446,.7239;3.6558,.2279,.282;3.9793,-1.0929,-.2788;1.6293,1.3753,1.327;4.6711,1.342,.3141;4.6198,2.1777,-.886;4.566,2.8593,-1.8766;-3.0973,-.0056,1.2268;-1.5488,-.5273,-1.398;-2.725,-3.5762,.5579;-4.2864,-2.8822,1.018;-2.8023,-2.3116,1.7943;-3.3359,-3.0034,-1.8711;-3.6035,-1.3266,-2.3582;-4.8323,-2.1769,-1.4122;-3.726,.8063,-1.712;1.5197,-1.55,1.54;2.3698,-2.0876,-1.2687;2.9311,-2.9295,.183;-4.6728,3.9802,-.9028;-4.9187,2.725,-2.1326;-6.1625,3.0479,-.909;-4.2029,1.5469,1.9821;-4.2252,3.263,1.5521;-5.7205,2.3417,1.5454;1.2863,1.1079,2.332;.7311,1.5847,.7355;2.2245,2.287,1.3808;4.5201,1.968,1.1983;5.6709,.903,.3984;4.5214,3.4615,-2.7553; Gaussian 16 GINC-FUENTE ALCAMI Optimization Prallethrin_RR CONF9 octanol EM64L-G16RevC.01 132 C1[X(C19H24O3)] 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 0 276.20149999999984 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4787,-.9957,-.1679;-.7306,-1.01,1.7458;5.0713,-1.449,-.6999;-3.1127,-1.6076,-.2456;-3.1257,-.1533,.1536;-1.827,-.779,-.3821;-3.2297,-2.649,.8504;-3.754,-2.0439,-1.5501;-3.792,.9084,-.6319;-.6833,-.9404,.532;-4.4551,1.9719,-.1495;1.7294,-1.1151,.5616;-5.0815,2.9779,-1.0821;-4.6506,2.281,1.3119;2.7251,-1.9469,-.2442;2.3816,.2446,.7239;3.6558,.2279,.282;3.9793,-1.0929,-.2788;1.6293,1.3753,1.327;4.6711,1.342,.3141;4.6198,2.1777,-.886;4.566,2.8593,-1.8766;-3.0973,-.0056,1.2268;-1.5488,-.5273,-1.398;-2.725,-3.5762,.5579;-4.2864,-2.8822,1.018;-2.8023,-2.3116,1.7943;-3.3359,-3.0034,-1.8711;-3.6035,-1.3266,-2.3582;-4.8323,-2.1769,-1.4122;-3.726,.8063,-1.712;1.5197,-1.55,1.54;2.3698,-2.0876,-1.2687;2.9311,-2.9295,.183;-4.6728,3.9802,-.9028;-4.9187,2.725,-2.1326;-6.1625,3.0479,-.909;-4.2029,1.5469,1.9821;-4.2252,3.263,1.5521;-5.7205,2.3417,1.5454;1.2863,1.1079,2.332;.7311,1.5847,.7355;2.2245,2.287,1.3808;4.5201,1.968,1.1983;5.6709,.903,.3984;4.5214,3.4615,-2.7553; Optimization Prallethrin_RR CONF9 octanol 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 16 16 16 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 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 5.6000000 5.6000000 5.6000000 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 19 19 19 20 20 20 21 22 10 12 10 18 5 6 7 8 6 9 23 10 24 25 26 27 28 29 30 11 31 13 14 15 16 32 35 36 37 38 39 40 18 33 34 17 19 18 20 41 42 43 21 44 45 22 46 1.3576 1.4527 1.2167 1.2234 1.5082 1.5356 1.5164 1.5177 1.5378 1.4792 1.0837 1.473 1.0829 1.0954 1.0951 1.0897 1.0947 1.091 1.0952 1.343 1.087 1.508 1.5065 1.5274 1.5167 1.0911 1.0971 1.0928 1.097 1.0902 1.0968 1.0968 1.5177 1.0934 1.0911 1.3487 1.486 1.4709 1.5077 1.0951 1.0956 1.0901 1.4633 1.0938 1.0952 1.2037 1.0662 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A81 A82 10 5 5 6 6 7 4 4 6 6 9 4 4 5 5 10 4 4 4 25 25 26 4 4 4 28 28 29 5 5 11 1 1 2 9 9 13 1 1 1 15 15 16 11 11 11 35 35 36 11 11 11 38 38 39 12 12 12 18 18 33 12 12 17 16 16 18 3 3 15 16 16 16 41 41 42 17 17 17 21 21 44 1 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 12 7 8 7 8 8 9 23 9 23 23 10 24 10 24 24 25 26 27 26 27 27 28 29 30 29 30 30 11 31 31 2 6 6 13 14 14 15 16 32 16 32 32 35 36 37 36 37 37 38 39 40 39 40 40 18 33 34 33 34 34 17 19 19 18 20 20 15 17 17 41 42 43 42 43 43 21 44 45 44 45 45 118.7715 118.05 120.0732 119.9603 115.6289 113.0294 123.7416 113.1625 119.1729 112.2273 116.093 122.3975 115.0767 118.956 116.691 114.0864 110.6526 109.3479 112.5303 107.7678 108.2254 108.1726 110.0382 112.9127 110.0402 107.8431 107.8493 107.9966 126.8756 115.6508 117.473 123.0432 110.433 126.5225 120.7476 125.1003 114.152 109.943 110.5051 108.5194 105.3272 112.4156 110.1186 110.7119 112.2264 110.7504 108.2394 106.4432 108.2518 113.8864 110.2297 110.1468 107.9952 107.8822 106.393 104.1407 110.6416 114.0121 108.6372 111.0796 108.2041 111.1046 120.5189 128.368 110.1101 128.3185 121.5714 125.5734 126.0752 108.3512 110.1984 109.9596 112.3337 106.5844 109.2581 108.3235 112.3878 110.3137 108.6735 109.3457 108.9084 107.056 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A83 A84 A85 A86 20 21 20 21 21 22 21 22 22 46 22 46 1 4 1 4 -1 -1 -2 -2 179.363 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.1202 180.0325 180.1718 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 12 12 10 10 10 7 7 8 8 7 7 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 9 9 23 23 4 4 6 6 23 23 4 4 5 5 24 24 5 5 31 31 9 9 9 14 14 14 9 9 9 13 13 13 1 1 1 16 16 16 32 32 32 1 1 15 15 32 32 12 12 33 33 34 34 12 12 19 19 12 12 12 17 17 17 16 16 20 20 16 16 16 18 18 18 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 10 10 12 12 12 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 17 17 17 17 19 19 19 19 19 19 18 18 18 18 20 20 20 20 20 20 2 6 15 16 32 9 23 9 23 10 24 10 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 10 24 10 24 11 31 11 31 11 31 1 2 1 2 1 2 13 14 13 14 35 36 37 35 36 37 38 39 40 38 39 40 18 33 34 18 33 34 18 33 34 17 19 17 19 17 19 3 17 3 17 3 17 18 20 18 20 41 42 43 41 42 43 3 15 3 15 21 44 45 21 44 45 -1.3468 178.2497 146.6153 -97.5413 23.2933 -142.312 7.1252 2.8489 152.2862 -0.7783 145.3802 -141.7969 4.3616 -151.3943 90.0516 -30.1818 -80.8563 160.5896 40.3562 61.0978 -57.4563 -177.6897 158.1083 37.5607 -83.1846 88.5766 -31.9711 -152.7164 -55.11 -175.6576 63.5971 133.0902 -10.0613 -7.47 -150.6215 142.7778 -37.5118 -144.949 34.7613 -5.8532 173.8572 134.3735 -46.0474 -156.1498 23.4294 -12.0871 167.4921 179.79 -0.2879 0.0844 -179.9936 -121.28 -0.2172 120.8887 58.7899 179.8527 -59.0414 -0.384 121.1691 -121.7286 179.5426 -58.9043 58.198 128.7354 12.1792 -110.0479 9.6687 -106.8875 130.8854 -110.2556 133.1883 10.9611 -126.8163 54.1572 -8.125 172.8485 113.3064 -65.7201 171.4313 -8.4157 -70.6237 109.5293 48.2799 -131.5671 2.8317 -177.159 -178.2379 1.7714 57.8159 -59.3891 179.8941 -121.0257 121.7693 1.0525 -176.1252 3.7209 3.8663 -176.2877 -89.3972 32.914 149.9948 90.6131 -147.0758 -29.995 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00097 0.00117 0.00129 0.00149 0.00174 0.00235 0.00242 0.00263 0.00289 0.00624 0.00829 0.01334 0.01394 0.01494 0.01875 0.01914 0.01950 0.02109 0.02246 0.02478 0.02541 0.02933 0.03020 0.03576 0.03704 0.04005 0.04020 0.04424 0.04469 0.04568 0.04654 0.04685 0.04701 0.05311 0.05460 0.05477 0.05584 0.05613 0.05781 0.05923 0.06058 0.06077 0.06292 0.06472 0.06510 0.06646 0.06736 0.08822 0.08883 0.09669 0.10051 0.11921 0.12000 0.12097 0.12250 0.12290 0.12503 0.13133 0.13156 0.13233 0.13686 0.13842 0.13981 0.14112 0.14311 0.14467 0.14631 0.14711 0.14848 0.15582 0.15805 0.16106 0.17052 0.17447 0.17619 0.17976 0.18823 0.18882 0.19669 0.20519 0.20763 0.21260 0.22302 0.23036 0.23268 0.23476 0.25584 0.25901 0.26819 0.27869 0.28370 0.30015 0.30910 0.31572 0.31845 0.31856 0.32069 0.32237 0.32292 0.32357 0.32470 0.32732 0.32769 0.32850 0.32987 0.33103 0.33191 0.33330 0.33497 0.33524 0.33741 0.33994 0.34016 0.34173 0.34229 0.34444 0.34524 0.34720 0.34759 0.35076 0.35142 0.35574 0.35638 0.37817 0.38503 0.40335 0.45732 0.54028 0.61006 0.76700 0.79920 1.07896 Angle between quadratic step and forces= 73.47 degrees. 1 2 0.00094142 0.00000052 0.00000045 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 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 A83 A84 A85 A86 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 2.56557 2.74530 2.29921 2.31183 2.85004 2.90191 2.86565 2.86803 2.90610 2.79529 2.04798 2.78363 2.04645 2.06996 2.06937 2.05917 2.06867 2.06169 2.06968 2.53781 2.05407 2.84970 2.84684 2.88629 2.86621 2.06185 2.07318 2.06502 2.07305 2.06012 2.07266 2.07259 2.86798 2.06624 2.06181 2.54871 2.80812 2.77966 2.84922 2.06943 2.07045 2.06003 2.76524 2.06706 2.06954 2.27466 2.01480 2.07295 2.06036 2.09567 2.09370 2.01810 1.97273 2.15970 1.97506 2.07996 1.95874 2.02620 2.13624 2.00847 2.07617 2.03664 1.99118 1.93125 1.90848 1.96402 1.88090 1.88889 1.88797 1.92053 1.97070 1.92056 1.88222 1.88233 1.88490 2.21440 2.01849 2.05029 2.14751 1.92742 2.20823 2.10744 2.18341 1.99233 1.91887 1.92868 1.89402 1.83831 1.96202 1.92193 1.93229 1.95872 1.93296 1.88913 1.85778 1.88935 1.98769 1.92387 1.92242 1.88487 1.88290 1.85691 1.81760 1.93106 1.98989 1.89608 1.93870 1.88852 1.93914 2.10345 2.24044 1.92178 2.23958 2.12182 2.19167 2.20043 1.89109 1.92333 1.91916 1.96059 1.86025 1.90691 1.89060 1.96154 1.92534 1.89671 1.90844 1.90081 1.86848 3.13047 3.14369 3.14216 3.14459 -0.02351 3.11104 2.55892 -1.70242 0.40655 -2.48381 0.12436 0.04972 2.65789 -0.01358 2.53736 -2.47482 0.07612 -2.64233 1.57170 -0.52677 -1.41121 2.80282 0.70435 1.06636 -1.00280 -3.10127 2.75951 0.65556 -1.45185 1.54595 -0.55800 -2.66540 -0.96185 -3.06580 1.10998 2.32286 -0.17560 -0.13038 -2.62884 2.49194 -0.65471 -2.52984 0.60670 -0.10216 3.03438 2.34526 -0.80368 -2.72533 0.40892 -0.21096 2.92329 3.13793 -0.00502 0.00147 -3.14148 -2.11674 -0.00379 2.10991 1.02608 3.13902 -1.03047 -0.00670 2.11480 -2.12457 3.13361 -1.02807 1.01575 2.24686 0.21257 -1.92070 0.16875 -1.86554 2.28438 -1.92432 2.32457 0.19131 -2.21336 0.94522 -0.14181 3.01678 1.97757 -1.14703 2.99204 -0.14688 -1.23262 1.91165 0.84264 -2.29628 0.04942 -3.09201 -3.11084 0.03092 1.00908 -1.03654 3.13975 -2.11230 2.12527 0.01837 -3.07396 0.06494 0.06748 -3.07680 -1.56028 0.57446 2.61790 1.58150 -2.56696 -0.52351 0.00002 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 0.00004 -0.00002 -0.00001 -0.00003 -0.00001 -0.00001 0.00003 0.00004 -0.00001 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00004 -0.00001 0.00006 -0.00005 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00007 -0.00005 0.00012 -0.00006 -0.00005 0.00004 -0.00001 0.00008 -0.00006 -0.00003 -0.00001 0.00002 -0.00007 0.00004 0.00002 -0.00000 -0.00000 0.00003 -0.00000 -0.00000 -0.00002 0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00003 0.00003 0.00000 -0.00002 -0.00002 0.00005 -0.00000 -0.00001 0.00001 0.00003 -0.00007 -0.00003 0.00000 -0.00001 0.00008 0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00004 0.00003 -0.00007 0.00007 0.00000 0.00003 0.00002 -0.00006 -0.00002 0.00003 -0.00000 0.00001 -0.00000 -0.00001 -0.00016 0.00021 0.00000 -0.00002 -0.00014 0.00010 0.00008 0.00000 -0.00002 -0.00002 -0.00001 -0.00003 -0.00024 0.00009 -0.00001 -0.00004 0.00027 0.00026 -0.00064 -0.00066 -0.00063 0.00020 0.00018 0.00012 0.00010 -0.00013 -0.00008 -0.00012 -0.00006 -0.00015 -0.00015 -0.00014 -0.00005 -0.00005 -0.00004 -0.00007 -0.00007 -0.00006 -0.00007 -0.00007 -0.00007 -0.00006 -0.00006 -0.00006 -0.00011 -0.00011 -0.00011 -0.00003 -0.00002 -0.00001 0.00000 -0.00068 -0.00062 -0.00063 -0.00057 -0.00066 -0.00060 0.00016 0.00015 0.00011 0.00009 0.00010 0.00009 0.00005 0.00000 -0.00001 -0.00006 -0.00008 -0.00008 -0.00008 -0.00004 -0.00004 -0.00004 0.00020 0.00022 0.00022 0.00015 0.00017 0.00018 -0.00008 0.00002 0.00002 -0.00000 0.00010 0.00010 -0.00009 0.00001 0.00000 0.00013 0.00044 0.00013 0.00043 0.00016 0.00046 -0.00041 -0.00011 -0.00049 -0.00019 -0.00049 -0.00019 -0.00020 -0.00007 -0.00053 -0.00040 0.00185 0.00184 0.00156 0.00221 0.00220 0.00192 0.00050 0.00020 0.00038 0.00007 -0.00001 0.00002 -0.00003 0.00014 0.00017 0.00012 0.00006 0.00004 -0.00002 -0.00001 -0.00003 -0.00001 -0.00001 0.00003 0.00004 -0.00001 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00004 -0.00001 0.00006 -0.00005 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00007 -0.00005 0.00012 -0.00006 -0.00005 0.00004 -0.00001 0.00008 -0.00006 -0.00003 -0.00001 0.00002 -0.00007 0.00004 0.00002 -0.00000 -0.00000 0.00003 -0.00000 -0.00000 -0.00002 0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00003 0.00003 0.00000 -0.00002 -0.00002 0.00005 -0.00000 -0.00001 0.00001 0.00003 -0.00007 -0.00003 0.00000 -0.00001 0.00008 0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00004 0.00003 -0.00007 0.00007 0.00000 0.00003 0.00002 -0.00006 -0.00002 0.00003 -0.00000 0.00001 -0.00000 -0.00001 -0.00016 0.00021 0.00000 -0.00002 -0.00014 0.00010 0.00008 0.00000 -0.00002 -0.00002 -0.00001 -0.00003 -0.00024 0.00009 -0.00001 -0.00004 0.00027 0.00026 -0.00064 -0.00066 -0.00063 0.00020 0.00018 0.00012 0.00010 -0.00013 -0.00008 -0.00012 -0.00006 -0.00015 -0.00015 -0.00014 -0.00005 -0.00005 -0.00004 -0.00007 -0.00007 -0.00006 -0.00007 -0.00007 -0.00007 -0.00006 -0.00006 -0.00006 -0.00011 -0.00011 -0.00011 -0.00003 -0.00002 -0.00001 0.00000 -0.00068 -0.00062 -0.00063 -0.00057 -0.00066 -0.00060 0.00016 0.00015 0.00011 0.00009 0.00010 0.00009 0.00005 0.00000 -0.00001 -0.00006 -0.00008 -0.00008 -0.00008 -0.00004 -0.00004 -0.00004 0.00020 0.00022 0.00022 0.00015 0.00017 0.00018 -0.00008 0.00002 0.00002 -0.00000 0.00010 0.00010 -0.00009 0.00001 0.00000 0.00013 0.00044 0.00013 0.00043 0.00016 0.00046 -0.00041 -0.00011 -0.00049 -0.00019 -0.00049 -0.00019 -0.00020 -0.00007 -0.00053 -0.00040 0.00185 0.00184 0.00156 0.00221 0.00220 0.00192 0.00050 0.00020 0.00038 0.00007 -0.00001 0.00002 -0.00003 0.00014 0.00017 0.00012 2.56563 2.74534 2.29919 2.31182 2.85002 2.90190 2.86564 2.86806 2.90614 2.79528 2.04799 2.78364 2.04645 2.06996 2.06937 2.05917 2.06867 2.06169 2.06968 2.53782 2.05407 2.84970 2.84683 2.88631 2.86617 2.06184 2.07318 2.06503 2.07305 2.06012 2.07266 2.07259 2.86797 2.06625 2.06180 2.54871 2.80813 2.77970 2.84921 2.06948 2.07041 2.06003 2.76524 2.06706 2.06954 2.27466 2.01480 2.07294 2.06043 2.09562 2.09382 2.01804 1.97269 2.15974 1.97504 2.08004 1.95868 2.02617 2.13623 2.00848 2.07611 2.03668 1.99120 1.93125 1.90848 1.96405 1.88090 1.88889 1.88795 1.92053 1.97071 1.92056 1.88221 1.88233 1.88489 2.21437 2.01851 2.05029 2.14749 1.92740 2.20828 2.10744 2.18341 1.99233 1.91889 1.92860 1.89400 1.83831 1.96201 1.92201 1.93230 1.95873 1.93296 1.88913 1.85778 1.88934 1.98770 1.92389 1.92241 1.88488 1.88289 1.85691 1.81760 1.93102 1.98992 1.89601 1.93877 1.88852 1.93917 2.10347 2.24039 1.92176 2.23961 2.12182 2.19168 2.20042 1.89108 1.92316 1.91937 1.96060 1.86023 1.90677 1.89070 1.96162 1.92534 1.89669 1.90842 1.90080 1.86845 3.13023 3.14378 3.14215 3.14456 -0.02323 3.11131 2.55828 -1.70308 0.40592 -2.48361 0.12454 0.04985 2.65800 -0.01372 2.53729 -2.47494 0.07606 -2.64248 1.57155 -0.52691 -1.41126 2.80277 0.70431 1.06629 -1.00287 -3.10133 2.75944 0.65548 -1.45191 1.54589 -0.55806 -2.66546 -0.96196 -3.06592 1.10987 2.32283 -0.17563 -0.13038 -2.62884 2.49127 -0.65532 -2.53046 0.60613 -0.10282 3.03378 2.34542 -0.80353 -2.72522 0.40901 -0.21085 2.92338 3.13798 -0.00502 0.00146 -3.14154 -2.11682 -0.00387 2.10982 1.02603 3.13899 -1.03051 -0.00651 2.11502 -2.12434 3.13376 -1.02790 1.01592 2.24678 0.21259 -1.92068 0.16875 -1.86544 2.28448 -1.92442 2.32458 0.19131 -2.21323 0.94566 -0.14168 3.01720 1.97773 -1.14657 2.99163 -0.14699 -1.23311 1.91146 0.84215 -2.29647 0.04922 -3.09207 -3.11137 0.03052 1.01093 -1.03470 3.14130 -2.11009 2.12747 0.02029 -3.07346 0.06514 0.06786 -3.07673 -1.56028 0.57448 2.61788 1.58164 -2.56679 -0.52339 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000004 0.005314 0.000941 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.447060e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 650 A 628 A 628 984 650 81 81 1734.5409442706 46 46 46 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 -0.0452851338 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 2.263825 0.000000 4.645471 6.311618 0.000000 3.643976 3.161834 8.198125 0.000000 3.715498 3.000935 8.342562 1.508177 0.000000 2.325801 2.404869 6.938090 1.535625 1.537843 0.000000 4.186002 3.119851 8.529380 1.516435 2.593281 2.642650 0.000000 4.574408 4.590543 8.886109 1.517697 2.621453 2.584128 2.530549 0.000000 4.698933 4.325004 9.171695 2.634568 1.479206 2.602054 3.894694 3.092095 0.000000 1.357640 1.216689 5.906915 2.636648 2.593880 1.473032 3.083014 3.870727 3.799582 0.000000 5.757604 5.133799 10.136972 3.824195 2.525015 3.811606 4.884123 4.310539 1.342954 4.813813 0.000000 1.452750 2.732216 3.587664 4.933517 4.966217 3.694787 5.198910 5.948893 6.000358 2.419149 6.948605 0.000000 6.895028 6.544491 11.082534 5.059924 3.893107 5.019523 6.231056 5.215412 2.479586 6.107589 1.507997 8.114307 0.000000 6.263932 5.136661 10.605466 4.462346 3.097235 4.495074 5.151418 5.263138 2.529755 5.169656 1.506483 7.266408 2.530332 0.000000 2.440689 4.096383 2.441345 5.847659 6.132511 4.701625 6.095173 6.610121 7.125728 3.637716 8.180601 1.527361 9.268179 8.642837 0.000000 2.440215 3.507743 3.482774 5.878591 5.551048 4.470294 6.314719 6.932116 6.355485 3.291589 7.105443 1.516733 8.150485 7.344727 2.420333 0.000000 3.434105 4.787012 2.404063 7.032706 6.793376 5.613873 7.483916 7.963789 7.534396 4.500511 8.307467 2.364884 9.260809 8.618121 2.423354 1.348718 0.000000 3.503636 5.127278 1.223370 7.110652 7.179853 5.815676 7.460930 7.894523 8.032565 4.734974 8.974880 2.401823 9.965626 9.401516 1.517668 2.312333 1.470930 0.000000 3.029855 3.381429 4.892041 5.818660 5.130614 4.416749 6.327054 6.996314 5.783183 3.367814 6.289329 2.607255 7.307953 6.344886 3.834924 1.485994 2.552500 3.767371 0.000000 4.824256 6.063025 2.996308 8.342711 7.940525 6.870881 8.867835 9.269433 8.526837 5.824628 9.159668 3.840881 9.986915 9.421877 3.862082 2.571776 1.507743 2.599849 3.206195 0.000000 5.266357 6.761232 3.659387 8.633026 8.155146 7.110338 9.376895 9.401227 8.510774 6.313121 9.107033 4.614347 9.736165 9.527926 4.584093 3.367185 2.468842 3.387598 3.805790 1.463304 0.000000 5.872538 7.493151 4.494599 9.031882 8.506414 7.506067 9.927267 9.662819 8.672408 6.913314 9.227673 5.457744 9.680819 9.769666 5.399379 4.286130 3.523129 4.303185 4.592327 2.666962 1.203699 0.000000 3.964053 2.622882 8.516001 2.175986 1.083745 2.190976 2.673391 3.506819 2.184655 2.680344 2.765566 4.997058 4.262523 2.765567 6.311410 5.507657 6.822858 7.316236 4.925192 7.937097 8.293615 8.750133 0.000000 2.417295 3.284155 6.720314 2.222734 2.243619 1.082937 3.518828 2.680695 2.771309 2.155139 4.031339 3.864147 4.986628 4.985134 4.648949 4.532802 5.520849 5.668472 4.598409 6.716614 6.755032 7.006337 3.091880 0.000000 4.177271 3.460375 8.178658 2.161282 3.469892 3.084530 1.095374 2.801811 4.760806 3.334193 5.854477 5.089092 7.155295 6.211506 5.744771 6.379953 7.433814 7.198216 6.638414 8.885445 9.441295 10.025029 3.651747 3.808449 0.000000 5.260399 4.083980 9.621471 2.144541 3.088958 3.525975 1.095062 2.753418 4.163581 4.121844 4.995437 6.286573 6.275642 5.184414 7.185399 7.370641 8.561122 8.555981 7.295038 9.928603 10.418647 10.941153 3.119753 4.344749 1.769488 0.000000 4.043157 2.447166 8.304202 2.180197 2.730366 2.834935 1.089666 3.487480 4.151408 2.822057 4.985842 4.846420 6.437933 4.974011 5.902689 5.878212 7.102345 7.195363 5.783670 8.449403 9.078850 9.721425 2.393079 3.865947 1.770260 1.769417 0.000000 4.635014 4.882984 8.629595 2.154139 3.502402 3.072812 2.746578 1.094694 4.128678 4.131313 5.382436 5.927987 6.280590 6.307552 6.363907 7.069220 7.997528 7.726387 7.352139 9.368594 9.545016 9.839276 4.317556 3.090086 2.569300 3.043827 3.768106 0.000000 4.644521 5.019650 8.832742 2.187003 2.813225 2.713108 3.490567 1.090998 2.830400 4.126802 4.060083 6.083539 4.726739 5.251815 6.701128 6.913007 7.879311 7.866148 6.947144 9.095709 9.059221 9.192043 3.854108 2.404728 3.786290 3.779569 4.342314 1.766502 0.000000 5.581278 5.306468 9.955869 2.154562 3.075600 3.470907 2.812587 1.095225 3.348207 4.745897 4.353141 6.933903 5.171424 5.227529 7.650620 7.903634 8.983347 8.950039 7.865965 10.279990 10.420247 10.672728 3.832681 3.674628 3.206174 2.588626 3.797423 1.769988 1.768655 0.000000 4.828175 4.922173 9.138014 2.890208 2.182104 2.808531 4.330305 2.854964 1.086968 4.164710 2.081315 6.214659 2.636321 3.489131 7.165999 6.599406 7.668165 8.064229 6.183706 8.654690 8.497933 8.543916 3.113072 2.572427 5.035895 4.622992 4.782118 3.832908 2.232001 3.195849 0.000000 2.075540 2.323355 4.200145 4.964988 5.045105 3.935704 4.923456 6.132311 6.243013 2.498181 7.138419 1.091085 8.423374 7.266468 2.189573 2.151602 3.050599 3.092976 2.935053 4.449455 5.421377 6.355708 4.878572 4.369608 4.805024 5.979881 4.396032 6.109489 6.441568 7.032577 6.606474 0.000000 2.445438 4.456575 2.833659 5.597730 5.997084 4.484640 6.013330 6.130403 6.881077 3.725590 8.019464 2.169290 9.011984 8.662016 1.093409 3.067516 3.069128 2.135295 4.390603 4.423072 4.837513 5.446534 6.360185 4.219777 5.613358 7.082769 6.015254 5.810073 6.119340 7.204100 6.762383 2.983394 0.000000 3.142734 4.419841 2.748080 6.201493 6.662823 5.252047 6.203192 6.962656 7.784187 4.140306 8.870779 2.208959 10.034913 9.268557 1.091061 3.266370 3.240945 2.164450 4.640510 4.614151 5.484299 6.358076 6.780918 5.323478 5.705348 7.265831 5.987539 6.595515 7.192235 7.961274 7.865385 2.395101 1.769559 0.000000 7.199844 6.888962 11.156361 5.838570 4.538148 5.569453 7.007307 6.128049 3.207003 6.495147 2.155889 8.312274 1.097081 2.791564 9.502285 8.146512 9.211317 10.049058 7.174520 9.785171 9.465784 9.357307 4.785773 5.506543 7.938852 7.136605 7.096432 7.175989 5.605648 6.180174 3.409493 8.654335 9.303211 10.331590 0.000000 6.843692 6.821471 10.921308 5.059047 4.089751 4.990052 6.374281 4.943564 2.611847 6.202763 2.171375 8.136447 1.092764 3.483387 9.155373 8.222327 9.251321 9.858315 7.527710 9.993169 9.635130 9.489042 4.696743 4.740640 7.194145 6.462752 6.728084 5.948804 4.265710 4.955362 2.298029 8.556704 8.776652 9.947608 1.774308 0.000000 7.810612 7.281464 12.102218 5.604895 4.538562 5.806767 6.644655 5.669081 3.205212 6.928539 2.156318 9.042922 1.097011 2.794023 10.216638 9.139293 10.284399 10.972613 8.277016 11.035081 10.817341 10.773641 4.825003 5.857244 7.605630 6.511452 6.879132 6.747808 5.271122 5.414891 3.406756 9.281953 9.965057 10.936862 1.757373 1.774390 0.000000 5.745013 4.318618 10.108393 4.012797 2.719307 4.079702 4.453515 5.056953 2.722050 4.547223 2.188149 6.655537 3.494124 1.090169 8.072258 6.828991 8.147949 8.889795 5.871374 9.031737 9.298568 9.669805 2.050123 4.771982 5.518927 4.533663 4.109143 6.025333 5.239780 5.077854 3.797724 6.521869 8.184009 8.612152 3.803214 4.339513 3.801527 0.000000 6.574309 5.523378 10.662947 5.309632 3.851701 5.082275 6.036149 6.165194 3.240611 5.590516 2.148294 7.456889 2.784515 1.096807 8.869985 7.310691 8.540151 9.467777 6.155370 9.185118 9.238774 9.444730 3.472933 5.498408 7.071975 6.168702 5.758390 7.195624 6.061507 6.224830 4.115730 7.494566 8.948704 9.562078 2.596462 3.787848 3.139565 1.769251 0.000000 7.245998 6.014436 11.656516 5.060216 3.859436 5.349119 5.620919 5.716957 3.242540 6.096968 2.147222 8.271545 2.777865 1.096769 9.639730 8.409374 9.694296 10.450374 7.416292 10.511969 10.623560 10.853091 3.534468 5.856454 6.705926 5.442852 5.498292 6.777104 5.759926 5.473054 4.116592 8.219899 9.643199 10.222159 3.126641 3.783843 2.591919 1.767952 1.756384 0.000000 3.365589 2.982846 5.482368 5.776656 5.079602 4.540900 6.058407 7.100028 5.883354 3.363776 6.314148 2.876224 7.463365 6.137092 4.247301 2.128646 3.254473 4.348837 1.095093 3.947590 4.755184 5.615697 4.655936 4.962348 6.417138 6.978824 5.357213 7.478964 7.199720 7.889699 6.447384 2.783214 4.934636 4.860486 7.363783 7.813465 8.351811 5.517861 5.968999 7.158009 0.000000 2.745588 3.144815 5.486390 5.091959 4.270155 3.657851 5.798749 6.205413 4.773417 2.901366 5.275421 2.883665 6.247466 5.457128 4.172307 2.126061 3.255783 4.329985 1.095637 3.969873 4.254675 4.811818 4.174608 3.769636 6.213784 6.723770 5.365414 6.662263 6.069222 7.050818 5.144124 3.330972 4.493059 5.052014 6.133903 6.437903 7.236520 5.089225 5.296073 6.546211 1.756296 0.000000 4.027694 4.442504 5.137240 6.804280 6.007103 5.377959 7.375179 7.942881 6.492232 4.426216 6.859858 3.534183 7.740791 6.875416 4.562627 2.151206 2.737911 4.154237 1.090123 2.831416 3.299667 4.052289 5.796629 5.466215 7.716968 8.321319 6.825461 8.335546 7.810480 8.804862 6.867756 3.904406 5.116456 5.398675 7.460171 7.972490 8.727159 6.497711 6.525295 7.946879 1.781874 1.771940 0.000000 5.194485 6.061179 3.947494 8.551531 8.003067 7.094299 9.027547 9.597379 8.576862 5.998124 9.075804 4.207005 9.920162 9.176715 4.541969 2.787154 2.148227 3.441493 2.953728 1.093843 2.097193 3.201846 7.868949 7.056803 9.145480 10.055435 8.502237 9.790456 9.460213 10.557570 8.821405 4.636273 5.211312 5.247951 9.642223 10.037838 10.941848 8.768225 8.847658 10.253282 3.532996 3.836304 2.324834 0.000000 5.557346 6.815722 2.664058 9.157967 8.863139 7.723759 9.593796 10.065230 9.518773 6.617480 10.196965 4.431096 11.050335 10.453058 4.148765 3.370255 2.128379 2.702563 4.173703 1.095151 2.092663 3.197449 8.853979 7.576022 9.517338 10.670499 9.169384 10.076346 9.928922 11.094179 9.631412 4.955035 4.756018 4.715969 10.869853 11.039216 12.097033 10.020691 10.238755 11.539040 4.796379 4.997940 3.841670 1.760274 0.000000 6.550176 8.236383 5.351626 9.501211 8.944616 7.994752 10.508035 10.012187 8.952056 7.567816 9.465010 6.304152 9.759527 10.102553 6.227603 5.199252 4.520041 5.212452 5.420501 3.733138 2.269883 1.066187 9.269453 7.389192 10.630938 11.491652 10.376167 10.213415 9.439108 11.003973 8.726838 7.250865 6.134476 7.211621 9.393279 9.489195 10.850112 10.110497 9.751696 11.164520 6.471951 5.483988 4.874741 4.226347 4.220572 0.000000 C19H24O3 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 0 276.20149999999984 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6087,-.9874,-.2508;-.6319,-1.1953,1.6313;5.216,-1.3251,-.7396;-2.9709,-1.6398,-.4492;-3.0133,-.2289,.0819;-1.6963,-.7841,-.4856;-3.0899,-2.7795,.544;-3.5836,-1.9628,-1.7997;-3.6829,.8914,-.6143;-.5655,-1.0132,.4302;-4.3705,1.8964,-.048;1.8488,-1.1561,.4869;-4.9969,2.9753,-.8951;-4.5951,2.0664,1.4319;2.8706,-1.8959,-.374;2.4769,.1918,.7855;3.7583,.2338,.3668;4.1117,-1.0249,-.3073;1.6971,1.2513,1.4765;4.7555,1.3544,.5198;4.711,2.2965,-.599;4.663,3.0659,-1.5235;-3.0051,-.1805,1.1646;-1.4052,-.4359,-1.4688;-2.566,-3.6685,.1765;-4.1455,-3.042,.6703;-2.6836,-2.5247,1.5225;-3.1453,-2.8825,-2.2001;-3.4309,-1.1718,-2.5354;-4.6618,-2.123,-1.694;-3.5974,.8904,-1.6979;1.6297,-1.6824,1.4172;2.5346,-1.9463,-1.4133;3.0848,-2.9107,-.0354;-4.607,3.9623,-.617;-4.8128,2.8228,-1.9614;-6.0816,3.0138,-.7358;-4.1472,1.2799,2.0396;-4.1891,3.0279,1.7692;-5.6696,2.0903,1.6507;1.3417,.8875,2.4463;.8057,1.5018,.8907;2.277,2.1624,1.6247;4.58,1.8939,1.455;5.7604,.9235,.5812;4.6237,3.746,-2.3437; 0.4321096 0.1276707 0.1104914 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= 628 RedAO= T EigKep= 1.63D-06 NBF= 628 NBsUse= 627 1.00D-06 EigRej= 6.77D-07 NBFU= 627 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= 641 641 641 641 641 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -964.392328028062 -964.392328028 1 9.601056579671e+02 -5.713513859662e+03 2.054517371150e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323763194 LenY= 11323340044 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= 46. Will process 47 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) 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. 14283 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 138 IRICut= 345 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 4.42D-14 1.00D-09 XBig12= 2.37D+02 6.95D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 4.42D-14 1.00D-09 XBig12= 4.01D+01 1.54D+00. 138 vectors produced by pass 2 Test12= 4.42D-14 1.00D-09 XBig12= 3.39D-01 7.46D-02. 138 vectors produced by pass 3 Test12= 4.42D-14 1.00D-09 XBig12= 1.11D-03 2.91D-03. 138 vectors produced by pass 4 Test12= 4.42D-14 1.00D-09 XBig12= 3.07D-06 1.24D-04. 112 vectors produced by pass 5 Test12= 4.42D-14 1.00D-09 XBig12= 5.45D-09 5.04D-06. 37 vectors produced by pass 6 Test12= 4.42D-14 1.00D-09 XBig12= 7.39D-12 3.06D-07. 3 vectors produced by pass 7 Test12= 4.42D-14 1.00D-09 XBig12= 1.06D-14 1.35D-08. InvSVY: IOpt=1 It= 1 EMax= 3.02D-14 Solved reduced A of dimension 842 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 317.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 355.689 -27.396 317.358 -25.187 4.746 279.629 363.019 -31.672 327.704 -31.796 0.039 316.253 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT45497.800S Fri Sep 6 09:20:22 2024 -19.17567 -19.12082 -19.11889 -10.31190 -10.26731 -10.24570 -10.21229 -10.20312 -10.19926 -10.19379 -10.18794 -10.18523 -10.18282 -10.18015 -10.17673 -10.17184 -10.16621 -10.16204 -10.15820 -10.15705 -10.15654 -10.15534 -1.11403 -1.05104 -1.02983 -0.88560 -0.87591 -0.80773 -0.80541 -0.76477 -0.74742 -0.73594 -0.71466 -0.69230 -0.68760 -0.68543 -0.67593 -0.63206 -0.57986 -0.56904 -0.55591 -0.54482 -0.53626 -0.52224 -0.49973 -0.49272 -0.48029 -0.47787 -0.47084 -0.46659 -0.45616 -0.45225 -0.44098 -0.43089 -0.42821 -0.42399 -0.42075 -0.41915 -0.40564 -0.40369 -0.39786 -0.39652 -0.38823 -0.38126 -0.37965 -0.37665 -0.37523 -0.36828 -0.36391 -0.35985 -0.35221 -0.32841 -0.32022 -0.31535 -0.29527 -0.28914 -0.28366 -0.28137 -0.27273 -0.26366 -0.22771 -0.06284 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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 O O O 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 H H H H H 0.142932 -0.314389 -0.415491 0.363505 0.617927 -0.023922 -0.580105 -0.585899 -0.277774 -0.573179 0.183868 -0.436822 -0.640800 -0.789099 -0.736409 0.428470 0.776283 0.145193 -0.685853 -0.254165 0.649887 -1.214632 0.163960 0.183053 0.155725 0.159101 0.159054 0.161053 0.149069 0.159295 0.131497 0.234487 0.232033 0.218537 0.156245 0.148651 0.158595 0.151451 0.161887 0.162828 0.200662 0.200272 0.175910 0.195393 0.201690 0.200021 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 O O O C C C C C C C C C C C C C C C C C C C 0.142932 -0.314389 -0.415491 0.363505 0.781887 0.159131 -0.106225 -0.116481 -0.146277 -0.573179 0.183868 -0.202335 -0.177309 -0.312932 -0.285839 0.428470 0.776283 0.145193 -0.109008 0.142919 0.649887 -1.014611 -0.00000 -2.21768617e+00 7.02155279e-01 3.60895673e-01 3.55689383e+02 -2.73958589e+01 3.17358175e+02 -2.51869342e+01 4.74632398e+00 2.79628607e+02 -0.0010 -0.0005 0.0006 1.7970 6.4606 10.3497 15.1844 23.6887 27.5126 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.0642 23.3469 26.8307 34.9227 44.4502 59.4614 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -964.392328 4.746E-9 7.61E-6 0.3832788 0.4076389 -963.9846892 -963.983745 -964.065661 -13.7403144,8.6211457,5.1191687,5.8329181,12.0154341,0.6123638 C01 [X(C19H24O3)] -2.200771 0.7669643 0.3313191 -2.783123 0.0334464 0.4420608 0.1012305 -0.402805 -0.0043072 0.2497223 0.0103534 -0.7597241 -1.095848 0.0144885 -0.0519215 0.056623 -0.4988825 0.0795782 0.031216 0.1686805 -1.6691963 -2.0224144 0.4946383 0.5417042 0.5003846 -0.9131311 -0.2522216 0.5948468 -0.2829025 -0.742338 0.800265 -0.0667103 0.110902 -0.1481882 0.2703229 -0.0113019 -0.3488848 0.1481681 0.201316 0.462918 0.0366442 0.0859917 0.4684829 -0.1778725 -0.0192902 -0.0619769 -0.1064763 -0.0588938 -1.5521386 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Gaussian 16 6-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(C19H24O3)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) 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 0 276.20149999999984 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4787,-.9957,-.1679;-.7306,-1.01,1.7458;5.0713,-1.449,-.6999;-3.1127,-1.6076,-.2456;-3.1257,-.1533,.1536;-1.827,-.779,-.3821;-3.2297,-2.649,.8504;-3.754,-2.0439,-1.5501;-3.792,.9084,-.6319;-.6833,-.9404,.532;-4.4551,1.9719,-.1495;1.7294,-1.1151,.5616;-5.0815,2.9779,-1.0821;-4.6506,2.281,1.3119;2.7251,-1.9469,-.2442;2.3816,.2446,.7239;3.6558,.2279,.282;3.9793,-1.0929,-.2788;1.6293,1.3753,1.327;4.6711,1.342,.3141;4.6198,2.1777,-.886;4.566,2.8593,-1.8766;-3.0973,-.0056,1.2268;-1.5488,-.5273,-1.398;-2.725,-3.5762,.5579;-4.2864,-2.8822,1.018;-2.8023,-2.3116,1.7943;-3.3359,-3.0034,-1.8711;-3.6035,-1.3266,-2.3582;-4.8323,-2.1769,-1.4122;-3.726,.8063,-1.712;1.5197,-1.55,1.54;2.3698,-2.0876,-1.2687;2.9311,-2.9295,.183;-4.6728,3.9802,-.9028;-4.9187,2.725,-2.1326;-6.1625,3.0479,-.909;-4.2029,1.5469,1.9821;-4.2252,3.263,1.5521;-5.7205,2.3417,1.5454;1.2863,1.1079,2.332;.7311,1.5847,.7355;2.2245,2.287,1.3808;4.5201,1.968,1.1983;5.6709,.903,.3984;4.5214,3.4615,-2.7553; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Prallethrin_RR CONF9 octanol 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 16 16 16 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 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 5.6000000 5.6000000 5.6000000 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 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 650 A 628 A 628 984 650 81 81 1734.5409442706 46 46 46 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 -0.0452851338 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.263825 0.000000 4.645471 6.311618 0.000000 3.643976 3.161834 8.198125 0.000000 3.715498 3.000935 8.342562 1.508177 0.000000 2.325801 2.404869 6.938090 1.535625 1.537843 0.000000 4.186002 3.119851 8.529380 1.516435 2.593281 2.642650 0.000000 4.574408 4.590543 8.886109 1.517697 2.621453 2.584128 2.530549 0.000000 4.698933 4.325004 9.171695 2.634568 1.479206 2.602054 3.894694 3.092095 0.000000 1.357640 1.216689 5.906915 2.636648 2.593880 1.473032 3.083014 3.870727 3.799582 0.000000 5.757604 5.133799 10.136972 3.824195 2.525015 3.811606 4.884123 4.310539 1.342954 4.813813 0.000000 1.452750 2.732216 3.587664 4.933517 4.966217 3.694787 5.198910 5.948893 6.000358 2.419149 6.948605 0.000000 6.895028 6.544491 11.082534 5.059924 3.893107 5.019523 6.231056 5.215412 2.479586 6.107589 1.507997 8.114307 0.000000 6.263932 5.136661 10.605466 4.462346 3.097235 4.495074 5.151418 5.263138 2.529755 5.169656 1.506483 7.266408 2.530332 0.000000 2.440689 4.096383 2.441345 5.847659 6.132511 4.701625 6.095173 6.610121 7.125728 3.637716 8.180601 1.527361 9.268179 8.642837 0.000000 2.440215 3.507743 3.482774 5.878591 5.551048 4.470294 6.314719 6.932116 6.355485 3.291589 7.105443 1.516733 8.150485 7.344727 2.420333 0.000000 3.434105 4.787012 2.404063 7.032706 6.793376 5.613873 7.483916 7.963789 7.534396 4.500511 8.307467 2.364884 9.260809 8.618121 2.423354 1.348718 0.000000 3.503636 5.127278 1.223370 7.110652 7.179853 5.815676 7.460930 7.894523 8.032565 4.734974 8.974880 2.401823 9.965626 9.401516 1.517668 2.312333 1.470930 0.000000 3.029855 3.381429 4.892041 5.818660 5.130614 4.416749 6.327054 6.996314 5.783183 3.367814 6.289329 2.607255 7.307953 6.344886 3.834924 1.485994 2.552500 3.767371 0.000000 4.824256 6.063025 2.996308 8.342711 7.940525 6.870881 8.867835 9.269433 8.526837 5.824628 9.159668 3.840881 9.986915 9.421877 3.862082 2.571776 1.507743 2.599849 3.206195 0.000000 5.266357 6.761232 3.659387 8.633026 8.155146 7.110338 9.376895 9.401227 8.510774 6.313121 9.107033 4.614347 9.736165 9.527926 4.584093 3.367185 2.468842 3.387598 3.805790 1.463304 0.000000 5.872538 7.493151 4.494599 9.031882 8.506414 7.506067 9.927267 9.662819 8.672408 6.913314 9.227673 5.457744 9.680819 9.769666 5.399379 4.286130 3.523129 4.303185 4.592327 2.666962 1.203699 0.000000 3.964053 2.622882 8.516001 2.175986 1.083745 2.190976 2.673391 3.506819 2.184655 2.680344 2.765566 4.997058 4.262523 2.765567 6.311410 5.507657 6.822858 7.316236 4.925192 7.937097 8.293615 8.750133 0.000000 2.417295 3.284155 6.720314 2.222734 2.243619 1.082937 3.518828 2.680695 2.771309 2.155139 4.031339 3.864147 4.986628 4.985134 4.648949 4.532802 5.520849 5.668472 4.598409 6.716614 6.755032 7.006337 3.091880 0.000000 4.177271 3.460375 8.178658 2.161282 3.469892 3.084530 1.095374 2.801811 4.760806 3.334193 5.854477 5.089092 7.155295 6.211506 5.744771 6.379953 7.433814 7.198216 6.638414 8.885445 9.441295 10.025029 3.651747 3.808449 0.000000 5.260399 4.083980 9.621471 2.144541 3.088958 3.525975 1.095062 2.753418 4.163581 4.121844 4.995437 6.286573 6.275642 5.184414 7.185399 7.370641 8.561122 8.555981 7.295038 9.928603 10.418647 10.941153 3.119753 4.344749 1.769488 0.000000 4.043157 2.447166 8.304202 2.180197 2.730366 2.834935 1.089666 3.487480 4.151408 2.822057 4.985842 4.846420 6.437933 4.974011 5.902689 5.878212 7.102345 7.195363 5.783670 8.449403 9.078850 9.721425 2.393079 3.865947 1.770260 1.769417 0.000000 4.635014 4.882984 8.629595 2.154139 3.502402 3.072812 2.746578 1.094694 4.128678 4.131313 5.382436 5.927987 6.280590 6.307552 6.363907 7.069220 7.997528 7.726387 7.352139 9.368594 9.545016 9.839276 4.317556 3.090086 2.569300 3.043827 3.768106 0.000000 4.644521 5.019650 8.832742 2.187003 2.813225 2.713108 3.490567 1.090998 2.830400 4.126802 4.060083 6.083539 4.726739 5.251815 6.701128 6.913007 7.879311 7.866148 6.947144 9.095709 9.059221 9.192043 3.854108 2.404728 3.786290 3.779569 4.342314 1.766502 0.000000 5.581278 5.306468 9.955869 2.154562 3.075600 3.470907 2.812587 1.095225 3.348207 4.745897 4.353141 6.933903 5.171424 5.227529 7.650620 7.903634 8.983347 8.950039 7.865965 10.279990 10.420247 10.672728 3.832681 3.674628 3.206174 2.588626 3.797423 1.769988 1.768655 0.000000 4.828175 4.922173 9.138014 2.890208 2.182104 2.808531 4.330305 2.854964 1.086968 4.164710 2.081315 6.214659 2.636321 3.489131 7.165999 6.599406 7.668165 8.064229 6.183706 8.654690 8.497933 8.543916 3.113072 2.572427 5.035895 4.622992 4.782118 3.832908 2.232001 3.195849 0.000000 2.075540 2.323355 4.200145 4.964988 5.045105 3.935704 4.923456 6.132311 6.243013 2.498181 7.138419 1.091085 8.423374 7.266468 2.189573 2.151602 3.050599 3.092976 2.935053 4.449455 5.421377 6.355708 4.878572 4.369608 4.805024 5.979881 4.396032 6.109489 6.441568 7.032577 6.606474 0.000000 2.445438 4.456575 2.833659 5.597730 5.997084 4.484640 6.013330 6.130403 6.881077 3.725590 8.019464 2.169290 9.011984 8.662016 1.093409 3.067516 3.069128 2.135295 4.390603 4.423072 4.837513 5.446534 6.360185 4.219777 5.613358 7.082769 6.015254 5.810073 6.119340 7.204100 6.762383 2.983394 0.000000 3.142734 4.419841 2.748080 6.201493 6.662823 5.252047 6.203192 6.962656 7.784187 4.140306 8.870779 2.208959 10.034913 9.268557 1.091061 3.266370 3.240945 2.164450 4.640510 4.614151 5.484299 6.358076 6.780918 5.323478 5.705348 7.265831 5.987539 6.595515 7.192235 7.961274 7.865385 2.395101 1.769559 0.000000 7.199844 6.888962 11.156361 5.838570 4.538148 5.569453 7.007307 6.128049 3.207003 6.495147 2.155889 8.312274 1.097081 2.791564 9.502285 8.146512 9.211317 10.049058 7.174520 9.785171 9.465784 9.357307 4.785773 5.506543 7.938852 7.136605 7.096432 7.175989 5.605648 6.180174 3.409493 8.654335 9.303211 10.331590 0.000000 6.843692 6.821471 10.921308 5.059047 4.089751 4.990052 6.374281 4.943564 2.611847 6.202763 2.171375 8.136447 1.092764 3.483387 9.155373 8.222327 9.251321 9.858315 7.527710 9.993169 9.635130 9.489042 4.696743 4.740640 7.194145 6.462752 6.728084 5.948804 4.265710 4.955362 2.298029 8.556704 8.776652 9.947608 1.774308 0.000000 7.810612 7.281464 12.102218 5.604895 4.538562 5.806767 6.644655 5.669081 3.205212 6.928539 2.156318 9.042922 1.097011 2.794023 10.216638 9.139293 10.284399 10.972613 8.277016 11.035081 10.817341 10.773641 4.825003 5.857244 7.605630 6.511452 6.879132 6.747808 5.271122 5.414891 3.406756 9.281953 9.965057 10.936862 1.757373 1.774390 0.000000 5.745013 4.318618 10.108393 4.012797 2.719307 4.079702 4.453515 5.056953 2.722050 4.547223 2.188149 6.655537 3.494124 1.090169 8.072258 6.828991 8.147949 8.889795 5.871374 9.031737 9.298568 9.669805 2.050123 4.771982 5.518927 4.533663 4.109143 6.025333 5.239780 5.077854 3.797724 6.521869 8.184009 8.612152 3.803214 4.339513 3.801527 0.000000 6.574309 5.523378 10.662947 5.309632 3.851701 5.082275 6.036149 6.165194 3.240611 5.590516 2.148294 7.456889 2.784515 1.096807 8.869985 7.310691 8.540151 9.467777 6.155370 9.185118 9.238774 9.444730 3.472933 5.498408 7.071975 6.168702 5.758390 7.195624 6.061507 6.224830 4.115730 7.494566 8.948704 9.562078 2.596462 3.787848 3.139565 1.769251 0.000000 7.245998 6.014436 11.656516 5.060216 3.859436 5.349119 5.620919 5.716957 3.242540 6.096968 2.147222 8.271545 2.777865 1.096769 9.639730 8.409374 9.694296 10.450374 7.416292 10.511969 10.623560 10.853091 3.534468 5.856454 6.705926 5.442852 5.498292 6.777104 5.759926 5.473054 4.116592 8.219899 9.643199 10.222159 3.126641 3.783843 2.591919 1.767952 1.756384 0.000000 3.365589 2.982846 5.482368 5.776656 5.079602 4.540900 6.058407 7.100028 5.883354 3.363776 6.314148 2.876224 7.463365 6.137092 4.247301 2.128646 3.254473 4.348837 1.095093 3.947590 4.755184 5.615697 4.655936 4.962348 6.417138 6.978824 5.357213 7.478964 7.199720 7.889699 6.447384 2.783214 4.934636 4.860486 7.363783 7.813465 8.351811 5.517861 5.968999 7.158009 0.000000 2.745588 3.144815 5.486390 5.091959 4.270155 3.657851 5.798749 6.205413 4.773417 2.901366 5.275421 2.883665 6.247466 5.457128 4.172307 2.126061 3.255783 4.329985 1.095637 3.969873 4.254675 4.811818 4.174608 3.769636 6.213784 6.723770 5.365414 6.662263 6.069222 7.050818 5.144124 3.330972 4.493059 5.052014 6.133903 6.437903 7.236520 5.089225 5.296073 6.546211 1.756296 0.000000 4.027694 4.442504 5.137240 6.804280 6.007103 5.377959 7.375179 7.942881 6.492232 4.426216 6.859858 3.534183 7.740791 6.875416 4.562627 2.151206 2.737911 4.154237 1.090123 2.831416 3.299667 4.052289 5.796629 5.466215 7.716968 8.321319 6.825461 8.335546 7.810480 8.804862 6.867756 3.904406 5.116456 5.398675 7.460171 7.972490 8.727159 6.497711 6.525295 7.946879 1.781874 1.771940 0.000000 5.194485 6.061179 3.947494 8.551531 8.003067 7.094299 9.027547 9.597379 8.576862 5.998124 9.075804 4.207005 9.920162 9.176715 4.541969 2.787154 2.148227 3.441493 2.953728 1.093843 2.097193 3.201846 7.868949 7.056803 9.145480 10.055435 8.502237 9.790456 9.460213 10.557570 8.821405 4.636273 5.211312 5.247951 9.642223 10.037838 10.941848 8.768225 8.847658 10.253282 3.532996 3.836304 2.324834 0.000000 5.557346 6.815722 2.664058 9.157967 8.863139 7.723759 9.593796 10.065230 9.518773 6.617480 10.196965 4.431096 11.050335 10.453058 4.148765 3.370255 2.128379 2.702563 4.173703 1.095151 2.092663 3.197449 8.853979 7.576022 9.517338 10.670499 9.169384 10.076346 9.928922 11.094179 9.631412 4.955035 4.756018 4.715969 10.869853 11.039216 12.097033 10.020691 10.238755 11.539040 4.796379 4.997940 3.841670 1.760274 0.000000 6.550176 8.236383 5.351626 9.501211 8.944616 7.994752 10.508035 10.012187 8.952056 7.567816 9.465010 6.304152 9.759527 10.102553 6.227603 5.199252 4.520041 5.212452 5.420501 3.733138 2.269883 1.066187 9.269453 7.389192 10.630938 11.491652 10.376167 10.213415 9.439108 11.003973 8.726838 7.250865 6.134476 7.211621 9.393279 9.489195 10.850112 10.110497 9.751696 11.164520 6.471951 5.483988 4.874741 4.226347 4.220572 0.000000 C19H24O3 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 0 276.20149999999984 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6087,-.9874,-.2508;-.6319,-1.1953,1.6313;5.216,-1.3251,-.7396;-2.9709,-1.6398,-.4492;-3.0133,-.2289,.0819;-1.6963,-.7841,-.4856;-3.0899,-2.7795,.544;-3.5836,-1.9628,-1.7997;-3.6829,.8914,-.6143;-.5655,-1.0132,.4302;-4.3705,1.8964,-.048;1.8488,-1.1561,.4869;-4.9969,2.9753,-.8951;-4.5951,2.0664,1.4319;2.8706,-1.8959,-.374;2.4769,.1918,.7855;3.7583,.2338,.3668;4.1117,-1.0249,-.3073;1.6971,1.2513,1.4765;4.7555,1.3544,.5198;4.711,2.2965,-.599;4.663,3.0659,-1.5235;-3.0051,-.1805,1.1646;-1.4052,-.4359,-1.4688;-2.566,-3.6685,.1765;-4.1455,-3.042,.6703;-2.6836,-2.5247,1.5225;-3.1453,-2.8825,-2.2001;-3.4309,-1.1718,-2.5354;-4.6618,-2.123,-1.694;-3.5974,.8904,-1.6979;1.6297,-1.6824,1.4172;2.5346,-1.9463,-1.4133;3.0848,-2.9107,-.0354;-4.607,3.9623,-.617;-4.8128,2.8228,-1.9614;-6.0816,3.0138,-.7358;-4.1472,1.2799,2.0396;-4.1891,3.0279,1.7692;-5.6696,2.0903,1.6507;1.3417,.8875,2.4463;.8057,1.5018,.8907;2.277,2.1624,1.6247;4.58,1.8939,1.455;5.7604,.9235,.5812;4.6237,3.746,-2.3437; 0.4321096 0.1276707 0.1104914 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= 628 RedAO= T EigKep= 1.63D-06 NBF= 628 NBsUse= 627 1.00D-06 EigRej= 6.77D-07 NBFU= 627 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= 641 641 641 641 641 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -964.392328028081 -964.392328028 1 9.601056563100e+02 -5.713513858009e+03 2.054517371155e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323763194 LenY= 11323340044 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. PT371.600S Fri Sep 6 09:21:10 2024 -19.17567 -19.12082 -19.11889 -10.31190 -10.26731 -10.24570 -10.21229 -10.20312 -10.19926 -10.19379 -10.18794 -10.18523 -10.18282 -10.18015 -10.17673 -10.17184 -10.16621 -10.16204 -10.15820 -10.15705 -10.15654 -10.15534 -1.11403 -1.05104 -1.02983 -0.88560 -0.87591 -0.80773 -0.80541 -0.76477 -0.74742 -0.73594 -0.71466 -0.69230 -0.68760 -0.68543 -0.67593 -0.63206 -0.57986 -0.56904 -0.55591 -0.54482 -0.53626 -0.52224 -0.49973 -0.49272 -0.48029 -0.47787 -0.47084 -0.46659 -0.45616 -0.45225 -0.44098 -0.43089 -0.42821 -0.42399 -0.42075 -0.41915 -0.40564 -0.40369 -0.39786 -0.39652 -0.38823 -0.38126 -0.37965 -0.37665 -0.37523 -0.36828 -0.36391 -0.35985 -0.35221 -0.32841 -0.32022 -0.31535 -0.29527 -0.28914 -0.28366 -0.28137 -0.27273 -0.26366 -0.22771 -0.06284 -0.01661 0.00088 0.00880 0.01509 0.01682 0.01879 0.02050 0.02326 0.02827 0.03346 0.03493 0.03870 0.04298 0.04343 0.04939 0.05047 0.05269 0.05673 0.05829 0.06044 0.06411 0.06661 0.07148 0.07345 0.07548 0.07724 0.07929 0.08338 0.08981 0.09030 0.09506 0.09687 0.10377 0.10480 0.10891 0.11089 0.11350 0.11805 0.12068 0.12375 0.12654 0.13066 0.13372 0.13612 0.14047 0.14210 0.14252 0.14530 0.14639 0.15232 0.15481 0.15783 0.16066 0.16899 0.17017 0.17113 0.17415 0.17797 0.18065 0.18231 0.18349 0.18590 0.19205 0.19416 0.19620 0.19799 0.19856 0.20074 0.20561 0.20739 0.20887 0.21496 0.21783 0.21934 0.22096 0.22404 0.22544 0.22854 0.23118 0.23402 0.23655 0.23771 0.24014 0.24541 0.24611 0.24902 0.25116 0.25492 0.25710 0.25852 0.26241 0.26443 0.26952 0.27488 0.27596 0.27747 0.28048 0.28253 0.28605 0.29054 0.29121 0.29433 0.29718 0.29897 0.30077 0.30734 0.31147 0.31266 0.31373 0.31729 0.32181 0.33058 0.33473 0.33519 0.34155 0.34769 0.34901 0.35480 0.35928 0.36445 0.36824 0.37287 0.37821 0.38710 0.38896 0.39330 0.39947 0.40290 0.40795 0.42196 0.42729 0.43063 0.43648 0.44045 0.45202 0.45281 0.45924 0.46326 0.46875 0.47947 0.48278 0.49111 0.49751 0.50349 0.51121 0.52100 0.52825 0.53113 0.53436 0.54682 0.55512 0.56354 0.56774 0.57073 0.57615 0.57941 0.58122 0.58554 0.59269 0.60138 0.60607 0.61180 0.61730 0.62044 0.62295 0.63026 0.63223 0.63676 0.63980 0.64717 0.65613 0.65929 0.66184 0.66359 0.66560 0.66931 0.67723 0.67843 0.68199 0.68612 0.68900 0.69650 0.69818 0.70076 0.70223 0.70809 0.71405 0.71855 0.72376 0.72686 0.72980 0.73222 0.73574 0.74166 0.74204 0.74397 0.74978 0.75225 0.76310 0.76585 0.77004 0.77411 0.78223 0.78485 0.78910 0.79169 0.79921 0.81589 0.82172 0.82767 0.84087 0.84714 0.85527 0.85617 0.86656 0.88617 0.89294 0.90430 0.91305 0.92144 0.93359 0.93682 0.94936 0.95461 0.97551 0.98433 0.99060 1.00604 1.01274 1.02388 1.03016 1.04069 1.05060 1.05663 1.07000 1.08831 1.09419 1.09687 1.10300 1.11279 1.14205 1.14515 1.15294 1.17200 1.18140 1.18798 1.19622 1.20089 1.21249 1.21992 1.23015 1.23869 1.24832 1.25811 1.26981 1.27250 1.28888 1.29564 1.31520 1.32337 1.33177 1.34978 1.35951 1.36414 1.37474 1.38214 1.38272 1.40862 1.41010 1.41903 1.42690 1.43957 1.45060 1.45604 1.46429 1.46481 1.47171 1.47539 1.48352 1.49026 1.49777 1.50225 1.51043 1.51864 1.52048 1.53120 1.54367 1.55627 1.55863 1.56248 1.57020 1.58659 1.58797 1.59109 1.59664 1.60341 1.60547 1.60962 1.61306 1.62094 1.62300 1.63337 1.64410 1.65156 1.65636 1.66166 1.66694 1.67146 1.67876 1.69150 1.69871 1.70261 1.70825 1.71588 1.72014 1.72615 1.72824 1.73595 1.73822 1.74524 1.75277 1.75467 1.76302 1.77740 1.78274 1.78690 1.79107 1.80865 1.82501 1.83389 1.84123 1.85491 1.86238 1.87042 1.87581 1.88681 1.89928 1.90182 1.90662 1.91196 1.92720 1.93415 1.95077 1.96356 1.97541 1.99218 1.99922 2.00915 2.01663 2.02853 2.03432 2.03788 2.04408 2.06121 2.06255 2.06778 2.09205 2.09509 2.10053 2.11120 2.12087 2.14288 2.14593 2.15717 2.16553 2.18076 2.19031 2.19097 2.21909 2.22241 2.24167 2.24654 2.26037 2.28820 2.31106 2.32226 2.33106 2.33562 2.34820 2.36687 2.38334 2.39180 2.41012 2.42913 2.44129 2.45151 2.46198 2.47541 2.48224 2.48427 2.48890 2.49819 2.50929 2.51731 2.52202 2.53269 2.54341 2.54950 2.55154 2.55686 2.56557 2.56593 2.57108 2.58513 2.59548 2.60492 2.61267 2.62158 2.62929 2.63646 2.63777 2.64475 2.65431 2.65851 2.66608 2.66797 2.68344 2.69497 2.70258 2.71931 2.72539 2.72949 2.73825 2.74947 2.75761 2.77527 2.78104 2.78507 2.79587 2.81342 2.83681 2.84324 2.85604 2.86343 2.86789 2.87358 2.87817 2.88266 2.88728 2.89434 2.90114 2.91340 2.92105 2.93614 2.94785 2.95105 2.97078 2.97975 2.99826 3.00887 3.02006 3.02308 3.05425 3.05560 3.07653 3.08615 3.08978 3.10870 3.11698 3.12782 3.14848 3.16244 3.16988 3.18955 3.21282 3.22279 3.24410 3.25211 3.26372 3.28498 3.30955 3.32929 3.35201 3.36191 3.36861 3.37704 3.45976 3.49737 3.52320 3.54147 3.58351 3.61786 3.65431 3.66431 3.68454 3.70250 3.76059 3.76753 3.80015 3.80961 3.82012 3.82867 3.83400 3.83988 3.84390 3.85214 3.85485 3.86138 3.89527 3.92583 4.04595 4.09632 4.14451 4.15608 4.17034 4.22224 4.26800 4.28029 4.31072 4.40184 4.40975 4.52933 4.57272 4.59664 5.07239 5.10204 5.13406 5.21515 5.29976 5.39077 5.66159 5.73235 5.90769 23.55256 23.64628 23.69796 23.80787 23.82839 23.85749 23.88519 23.88856 23.90587 23.94016 23.94865 23.97388 23.99019 23.99584 23.99657 24.02656 24.20724 24.24765 25.12901 49.92723 50.01917 50.02741 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 O O O 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 H H H H H 0.142932 -0.314389 -0.415491 0.363505 0.617927 -0.023922 -0.580105 -0.585899 -0.277774 -0.573179 0.183868 -0.436822 -0.640800 -0.789099 -0.736409 0.428470 0.776283 0.145193 -0.685853 -0.254165 0.649888 -1.214634 0.163960 0.183053 0.155725 0.159101 0.159054 0.161053 0.149069 0.159295 0.131497 0.234487 0.232033 0.218537 0.156245 0.148651 0.158595 0.151451 0.161887 0.162828 0.200662 0.200272 0.175911 0.195393 0.201690 0.200021 -0.00000 -5.6368 1.7847 0.9173 5.9833 -158.4797 -127.6558 -131.5581 5.8703 16.3239 1.5843 -19.2485 11.5754 7.6731 5.8703 16.3239 1.5843 -265.4127 -12.4755 -12.0303 -17.9691 58.3934 76.3600 8.0480 18.7118 -8.9321 -21.9420 -11483.6341 -2600.0715 -933.0040 187.3755 358.1306 -38.6087 -53.5774 -0.9349 -18.9048 -2155.8157 -1815.8012 -551.1410 -63.0332 -35.9430 51.4848 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE ALCAMI 2024-09-06T00:00:00.000 0 Wavefunction Prallethrin_RR CONF9 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-964.392328 RMSD=5.000e-09 Dipole=-2.2007687,0.7669623,0.3313193 Quadrupole=-13.7402907,8.6211333,5.1191574,5.8329055,12.0154434,0.6123768 PG=C01 [X(C19H24O3)] 0 0.4787289104 -0.9957226404 -0.1678675687 0 -0.7306103479 -1.0099948499 1.7458190297 0 5.0713273794 -1.4489529476 -0.6998630177 0 -3.1126667849 -1.6075980461 -0.2456301254 0 -3.1256956743 -0.1532751173 0.1535847286 0 -1.8270205027 -0.7789595471 -0.3820676094 0 -3.2296831378 -2.6490125733 0.8504261169 0 -3.7539748181 -2.0439432129 -1.5501340265 0 -3.7919793777 0.9084111763 -0.6318692821 0 -0.6832714546 -0.9403877933 0.5320457282 0 -4.4550966688 1.97194153 -0.1494763142 0 1.7293804721 -1.1150868823 0.5615875348 0 -5.0814659166 2.9779284482 -1.0820571312 0 -4.6506031645 2.2810070272 1.3119433254 0 2.7251389228 -1.9469188126 -0.2442370733 0 2.3816238204 0.2445853734 0.7239138486 0 3.6557650434 0.227867651 0.281958518 0 3.9792572241 -1.0929251715 -0.2788403457 0 1.6292857679 1.37527931 1.326987827 0 4.6711162858 1.3420113177 0.314145744 0 4.6197755985 2.1776961984 -0.8859596239 0 4.5659636151 2.8593318937 -1.8766002255 0 -3.0973152258 -0.0055656057 1.2268417126 0 -1.5487862185 -0.5273311535 -1.3979520104 0 -2.7250492692 -3.5761641763 0.5578873809 0 -4.2864243149 -2.882237444 1.0179530169 0 -2.8023460875 -2.3116024026 1.7943055427 0 -3.335918138 -3.0033970498 -1.8711202153 0 -3.6034710818 -1.3265976857 -2.3582427628 0 -4.832307382 -2.1769297786 -1.4121782784 0 -3.7259860325 0.8062900725 -1.7120153066 0 1.5197347657 -1.5499796047 1.5400473924 0 2.3698089599 -2.0875946775 -1.2686856978 0 2.9311224959 -2.9294779366 0.1830370029 0 -4.6727984739 3.9801539522 -0.9028341115 0 -4.9186736926 2.725021432 -2.1326137928 0 -6.1624844161 3.0478681684 -0.909026314 0 -4.2028966907 1.5469256941 1.982131576 0 -4.2251531472 3.2629859664 1.5521402971 0 -5.7205213913 2.3417292854 1.5453740218 0 1.2863326198 1.1079406114 2.3320457965 0 0.7311314544 1.5846879911 0.7354746374 0 2.2244653711 2.2869972795 1.3808318002 0 4.5200690541 1.9680111561 1.1983406796 0 5.6708734373 0.9029831528 0.3983839554 0 4.5213818456 3.4614972495 -2.7553290422 Gaussian 16 6-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(C19H24O3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) 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 0 276.20149999999984 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4787,-.9957,-.1679;-.7306,-1.01,1.7458;5.0713,-1.449,-.6999;-3.1127,-1.6076,-.2456;-3.1257,-.1533,.1536;-1.827,-.779,-.3821;-3.2297,-2.649,.8504;-3.754,-2.0439,-1.5501;-3.792,.9084,-.6319;-.6833,-.9404,.532;-4.4551,1.9719,-.1495;1.7294,-1.1151,.5616;-5.0815,2.9779,-1.0821;-4.6506,2.281,1.3119;2.7251,-1.9469,-.2442;2.3816,.2446,.7239;3.6558,.2279,.282;3.9793,-1.0929,-.2788;1.6293,1.3753,1.327;4.6711,1.342,.3141;4.6198,2.1777,-.886;4.566,2.8593,-1.8766;-3.0973,-.0056,1.2268;-1.5488,-.5273,-1.398;-2.725,-3.5762,.5579;-4.2864,-2.8822,1.018;-2.8023,-2.3116,1.7943;-3.3359,-3.0034,-1.8711;-3.6035,-1.3266,-2.3582;-4.8323,-2.1769,-1.4122;-3.726,.8063,-1.712;1.5197,-1.55,1.54;2.3698,-2.0876,-1.2687;2.9311,-2.9295,.183;-4.6728,3.9802,-.9028;-4.9187,2.725,-2.1326;-6.1625,3.0479,-.909;-4.2029,1.5469,1.9821;-4.2252,3.263,1.5521;-5.7205,2.3417,1.5454;1.2863,1.1079,2.332;.7311,1.5847,.7355;2.2245,2.287,1.3808;4.5201,1.968,1.1983;5.6709,.903,.3984;4.5214,3.4615,-2.7553; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 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 Prallethrin_RR CONF9 octanol 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 16 16 16 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 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 5.6000000 5.6000000 5.6000000 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 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 650 A 628 A 628 984 650 81 81 1734.5409442706 46 46 46 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 -0.0452851338 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.263825 0.000000 4.645471 6.311618 0.000000 3.643976 3.161834 8.198125 0.000000 3.715498 3.000935 8.342562 1.508177 0.000000 2.325801 2.404869 6.938090 1.535625 1.537843 0.000000 4.186002 3.119851 8.529380 1.516435 2.593281 2.642650 0.000000 4.574408 4.590543 8.886109 1.517697 2.621453 2.584128 2.530549 0.000000 4.698933 4.325004 9.171695 2.634568 1.479206 2.602054 3.894694 3.092095 0.000000 1.357640 1.216689 5.906915 2.636648 2.593880 1.473032 3.083014 3.870727 3.799582 0.000000 5.757604 5.133799 10.136972 3.824195 2.525015 3.811606 4.884123 4.310539 1.342954 4.813813 0.000000 1.452750 2.732216 3.587664 4.933517 4.966217 3.694787 5.198910 5.948893 6.000358 2.419149 6.948605 0.000000 6.895028 6.544491 11.082534 5.059924 3.893107 5.019523 6.231056 5.215412 2.479586 6.107589 1.507997 8.114307 0.000000 6.263932 5.136661 10.605466 4.462346 3.097235 4.495074 5.151418 5.263138 2.529755 5.169656 1.506483 7.266408 2.530332 0.000000 2.440689 4.096383 2.441345 5.847659 6.132511 4.701625 6.095173 6.610121 7.125728 3.637716 8.180601 1.527361 9.268179 8.642837 0.000000 2.440215 3.507743 3.482774 5.878591 5.551048 4.470294 6.314719 6.932116 6.355485 3.291589 7.105443 1.516733 8.150485 7.344727 2.420333 0.000000 3.434105 4.787012 2.404063 7.032706 6.793376 5.613873 7.483916 7.963789 7.534396 4.500511 8.307467 2.364884 9.260809 8.618121 2.423354 1.348718 0.000000 3.503636 5.127278 1.223370 7.110652 7.179853 5.815676 7.460930 7.894523 8.032565 4.734974 8.974880 2.401823 9.965626 9.401516 1.517668 2.312333 1.470930 0.000000 3.029855 3.381429 4.892041 5.818660 5.130614 4.416749 6.327054 6.996314 5.783183 3.367814 6.289329 2.607255 7.307953 6.344886 3.834924 1.485994 2.552500 3.767371 0.000000 4.824256 6.063025 2.996308 8.342711 7.940525 6.870881 8.867835 9.269433 8.526837 5.824628 9.159668 3.840881 9.986915 9.421877 3.862082 2.571776 1.507743 2.599849 3.206195 0.000000 5.266357 6.761232 3.659387 8.633026 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5.306468 9.955869 2.154562 3.075600 3.470907 2.812587 1.095225 3.348207 4.745897 4.353141 6.933903 5.171424 5.227529 7.650620 7.903634 8.983347 8.950039 7.865965 10.279990 10.420247 10.672728 3.832681 3.674628 3.206174 2.588626 3.797423 1.769988 1.768655 0.000000 4.828175 4.922173 9.138014 2.890208 2.182104 2.808531 4.330305 2.854964 1.086968 4.164710 2.081315 6.214659 2.636321 3.489131 7.165999 6.599406 7.668165 8.064229 6.183706 8.654690 8.497933 8.543916 3.113072 2.572427 5.035895 4.622992 4.782118 3.832908 2.232001 3.195849 0.000000 2.075540 2.323355 4.200145 4.964988 5.045105 3.935704 4.923456 6.132311 6.243013 2.498181 7.138419 1.091085 8.423374 7.266468 2.189573 2.151602 3.050599 3.092976 2.935053 4.449455 5.421377 6.355708 4.878572 4.369608 4.805024 5.979881 4.396032 6.109489 6.441568 7.032577 6.606474 0.000000 2.445438 4.456575 2.833659 5.597730 5.997084 4.484640 6.013330 6.130403 6.881077 3.725590 8.019464 2.169290 9.011984 8.662016 1.093409 3.067516 3.069128 2.135295 4.390603 4.423072 4.837513 5.446534 6.360185 4.219777 5.613358 7.082769 6.015254 5.810073 6.119340 7.204100 6.762383 2.983394 0.000000 3.142734 4.419841 2.748080 6.201493 6.662823 5.252047 6.203192 6.962656 7.784187 4.140306 8.870779 2.208959 10.034913 9.268557 1.091061 3.266370 3.240945 2.164450 4.640510 4.614151 5.484299 6.358076 6.780918 5.323478 5.705348 7.265831 5.987539 6.595515 7.192235 7.961274 7.865385 2.395101 1.769559 0.000000 7.199844 6.888962 11.156361 5.838570 4.538148 5.569453 7.007307 6.128049 3.207003 6.495147 2.155889 8.312274 1.097081 2.791564 9.502285 8.146512 9.211317 10.049058 7.174520 9.785171 9.465784 9.357307 4.785773 5.506543 7.938852 7.136605 7.096432 7.175989 5.605648 6.180174 3.409493 8.654335 9.303211 10.331590 0.000000 6.843692 6.821471 10.921308 5.059047 4.089751 4.990052 6.374281 4.943564 2.611847 6.202763 2.171375 8.136447 1.092764 3.483387 9.155373 8.222327 9.251321 9.858315 7.527710 9.993169 9.635130 9.489042 4.696743 4.740640 7.194145 6.462752 6.728084 5.948804 4.265710 4.955362 2.298029 8.556704 8.776652 9.947608 1.774308 0.000000 7.810612 7.281464 12.102218 5.604895 4.538562 5.806767 6.644655 5.669081 3.205212 6.928539 2.156318 9.042922 1.097011 2.794023 10.216638 9.139293 10.284399 10.972613 8.277016 11.035081 10.817341 10.773641 4.825003 5.857244 7.605630 6.511452 6.879132 6.747808 5.271122 5.414891 3.406756 9.281953 9.965057 10.936862 1.757373 1.774390 0.000000 5.745013 4.318618 10.108393 4.012797 2.719307 4.079702 4.453515 5.056953 2.722050 4.547223 2.188149 6.655537 3.494124 1.090169 8.072258 6.828991 8.147949 8.889795 5.871374 9.031737 9.298568 9.669805 2.050123 4.771982 5.518927 4.533663 4.109143 6.025333 5.239780 5.077854 3.797724 6.521869 8.184009 8.612152 3.803214 4.339513 3.801527 0.000000 6.574309 5.523378 10.662947 5.309632 3.851701 5.082275 6.036149 6.165194 3.240611 5.590516 2.148294 7.456889 2.784515 1.096807 8.869985 7.310691 8.540151 9.467777 6.155370 9.185118 9.238774 9.444730 3.472933 5.498408 7.071975 6.168702 5.758390 7.195624 6.061507 6.224830 4.115730 7.494566 8.948704 9.562078 2.596462 3.787848 3.139565 1.769251 0.000000 7.245998 6.014436 11.656516 5.060216 3.859436 5.349119 5.620919 5.716957 3.242540 6.096968 2.147222 8.271545 2.777865 1.096769 9.639730 8.409374 9.694296 10.450374 7.416292 10.511969 10.623560 10.853091 3.534468 5.856454 6.705926 5.442852 5.498292 6.777104 5.759926 5.473054 4.116592 8.219899 9.643199 10.222159 3.126641 3.783843 2.591919 1.767952 1.756384 0.000000 3.365589 2.982846 5.482368 5.776656 5.079602 4.540900 6.058407 7.100028 5.883354 3.363776 6.314148 2.876224 7.463365 6.137092 4.247301 2.128646 3.254473 4.348837 1.095093 3.947590 4.755184 5.615697 4.655936 4.962348 6.417138 6.978824 5.357213 7.478964 7.199720 7.889699 6.447384 2.783214 4.934636 4.860486 7.363783 7.813465 8.351811 5.517861 5.968999 7.158009 0.000000 2.745588 3.144815 5.486390 5.091959 4.270155 3.657851 5.798749 6.205413 4.773417 2.901366 5.275421 2.883665 6.247466 5.457128 4.172307 2.126061 3.255783 4.329985 1.095637 3.969873 4.254675 4.811818 4.174608 3.769636 6.213784 6.723770 5.365414 6.662263 6.069222 7.050818 5.144124 3.330972 4.493059 5.052014 6.133903 6.437903 7.236520 5.089225 5.296073 6.546211 1.756296 0.000000 4.027694 4.442504 5.137240 6.804280 6.007103 5.377959 7.375179 7.942881 6.492232 4.426216 6.859858 3.534183 7.740791 6.875416 4.562627 2.151206 2.737911 4.154237 1.090123 2.831416 3.299667 4.052289 5.796629 5.466215 7.716968 8.321319 6.825461 8.335546 7.810480 8.804862 6.867756 3.904406 5.116456 5.398675 7.460171 7.972490 8.727159 6.497711 6.525295 7.946879 1.781874 1.771940 0.000000 5.194485 6.061179 3.947494 8.551531 8.003067 7.094299 9.027547 9.597379 8.576862 5.998124 9.075804 4.207005 9.920162 9.176715 4.541969 2.787154 2.148227 3.441493 2.953728 1.093843 2.097193 3.201846 7.868949 7.056803 9.145480 10.055435 8.502237 9.790456 9.460213 10.557570 8.821405 4.636273 5.211312 5.247951 9.642223 10.037838 10.941848 8.768225 8.847658 10.253282 3.532996 3.836304 2.324834 0.000000 5.557346 6.815722 2.664058 9.157967 8.863139 7.723759 9.593796 10.065230 9.518773 6.617480 10.196965 4.431096 11.050335 10.453058 4.148765 3.370255 2.128379 2.702563 4.173703 1.095151 2.092663 3.197449 8.853979 7.576022 9.517338 10.670499 9.169384 10.076346 9.928922 11.094179 9.631412 4.955035 4.756018 4.715969 10.869853 11.039216 12.097033 10.020691 10.238755 11.539040 4.796379 4.997940 3.841670 1.760274 0.000000 6.550176 8.236383 5.351626 9.501211 8.944616 7.994752 10.508035 10.012187 8.952056 7.567816 9.465010 6.304152 9.759527 10.102553 6.227603 5.199252 4.520041 5.212452 5.420501 3.733138 2.269883 1.066187 9.269453 7.389192 10.630938 11.491652 10.376167 10.213415 9.439108 11.003973 8.726838 7.250865 6.134476 7.211621 9.393279 9.489195 10.850112 10.110497 9.751696 11.164520 6.471951 5.483988 4.874741 4.226347 4.220572 0.000000 C19H24O3 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 0 276.20149999999984 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6087,-.9874,-.2508;-.6319,-1.1953,1.6313;5.216,-1.3251,-.7396;-2.9709,-1.6398,-.4492;-3.0133,-.2289,.0819;-1.6963,-.7841,-.4856;-3.0899,-2.7795,.544;-3.5836,-1.9628,-1.7997;-3.6829,.8914,-.6143;-.5655,-1.0132,.4302;-4.3705,1.8964,-.048;1.8488,-1.1561,.4869;-4.9969,2.9753,-.8951;-4.5951,2.0664,1.4319;2.8706,-1.8959,-.374;2.4769,.1918,.7855;3.7583,.2338,.3668;4.1117,-1.0249,-.3073;1.6971,1.2513,1.4765;4.7555,1.3544,.5198;4.711,2.2965,-.599;4.663,3.0659,-1.5235;-3.0051,-.1805,1.1646;-1.4052,-.4359,-1.4688;-2.566,-3.6685,.1765;-4.1455,-3.042,.6703;-2.6836,-2.5247,1.5225;-3.1453,-2.8825,-2.2001;-3.4309,-1.1718,-2.5354;-4.6618,-2.123,-1.694;-3.5974,.8904,-1.6979;1.6297,-1.6824,1.4172;2.5346,-1.9463,-1.4133;3.0848,-2.9107,-.0354;-4.607,3.9623,-.617;-4.8128,2.8228,-1.9614;-6.0816,3.0138,-.7358;-4.1472,1.2799,2.0396;-4.1891,3.0279,1.7692;-5.6696,2.0903,1.6507;1.3417,.8875,2.4463;.8057,1.5018,.8907;2.277,2.1624,1.6247;4.58,1.8939,1.455;5.7604,.9235,.5812;4.6237,3.746,-2.3437; 0.4321096 0.1276707 0.1104914 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= 628 RedAO= T EigKep= 1.63D-06 NBF= 628 NBsUse= 627 1.00D-06 EigRej= 6.77D-07 NBFU= 627 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= 641 641 641 641 641 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -964.392328028082 -964.392328028 1 9.601056563100e+02 -5.713513858009e+03 2.054517371155e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323763194 LenY= 11323340044 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 4.0301 307.65 0.0014 0.000 79 82 -0.16564 80 82 0.63517 81 82 0.20018 -964.244226168 2 Singlet-A 4.0792 303.94 0.0195 0.000 80 82 -0.19050 81 82 0.67710 3 Singlet-A 5.0590 245.07 0.2394 0.000 81 83 0.68773 4 Singlet-A 5.1564 240.45 0.0559 0.000 76 82 0.28398 77 82 -0.20744 78 82 0.40552 79 82 0.41783 80 82 0.14552 5 Singlet-A 5.2518 236.08 0.0693 0.000 76 82 0.32893 77 82 0.46376 78 82 -0.30346 79 82 0.22657 80 82 0.14989 6 Singlet-A 5.3262 232.78 0.0483 0.000 75 82 -0.20232 76 82 0.20151 77 82 0.31974 78 82 0.40103 79 82 -0.35611 7 Singlet-A 5.5208 224.58 0.2925 0.000 76 82 0.50306 77 82 -0.33317 78 82 -0.21117 79 82 -0.25483 8 Singlet-A 5.5554 223.18 0.0095 0.000 81 84 0.56767 81 85 -0.37871 81 87 0.12932 9 Singlet-A 5.6402 219.82 0.0583 0.000 75 82 0.60101 75 83 0.21071 78 82 0.14998 79 82 -0.16474 79 83 0.10519 10 Singlet-A 5.8711 211.18 0.0277 0.000 74 82 -0.26993 75 82 -0.25846 75 83 0.39693 78 83 -0.23161 79 83 0.30498 PT19092.400S Fri Sep 6 10:01:09 2024 -19.17567 -19.12082 -19.11889 -10.31190 -10.26731 -10.24570 -10.21229 -10.20312 -10.19926 -10.19379 -10.18794 -10.18523 -10.18282 -10.18015 -10.17673 -10.17184 -10.16621 -10.16204 -10.15820 -10.15705 -10.15654 -10.15534 -1.11403 -1.05104 -1.02983 -0.88560 -0.87591 -0.80773 -0.80541 -0.76477 -0.74742 -0.73594 -0.71466 -0.69230 -0.68760 -0.68543 -0.67593 -0.63206 -0.57986 -0.56904 -0.55591 -0.54482 -0.53626 -0.52224 -0.49973 -0.49272 -0.48029 -0.47787 -0.47084 -0.46659 -0.45616 -0.45225 -0.44098 -0.43089 -0.42821 -0.42399 -0.42075 -0.41915 -0.40564 -0.40369 -0.39786 -0.39652 -0.38823 -0.38126 -0.37965 -0.37665 -0.37523 -0.36828 -0.36391 -0.35985 -0.35221 -0.32841 -0.32022 -0.31535 -0.29527 -0.28914 -0.28366 -0.28137 -0.27273 -0.26366 -0.22771 -0.06284 -0.01661 0.00088 0.00880 0.01509 0.01682 0.01879 0.02050 0.02326 0.02827 0.03346 0.03493 0.03870 0.04298 0.04343 0.04939 0.05047 0.05269 0.05673 0.05829 0.06044 0.06411 0.06661 0.07148 0.07345 0.07548 0.07724 0.07929 0.08338 0.08981 0.09030 0.09506 0.09687 0.10377 0.10480 0.10891 0.11089 0.11350 0.11805 0.12068 0.12375 0.12654 0.13066 0.13372 0.13612 0.14047 0.14210 0.14252 0.14530 0.14639 0.15232 0.15481 0.15783 0.16066 0.16899 0.17017 0.17113 0.17415 0.17797 0.18065 0.18231 0.18349 0.18590 0.19205 0.19416 0.19620 0.19799 0.19856 0.20074 0.20561 0.20739 0.20887 0.21496 0.21783 0.21934 0.22096 0.22404 0.22544 0.22854 0.23118 0.23402 0.23655 0.23771 0.24014 0.24541 0.24611 0.24902 0.25116 0.25492 0.25710 0.25852 0.26241 0.26443 0.26952 0.27488 0.27596 0.27747 0.28048 0.28253 0.28605 0.29054 0.29121 0.29433 0.29718 0.29897 0.30077 0.30734 0.31147 0.31266 0.31373 0.31729 0.32181 0.33058 0.33473 0.33519 0.34155 0.34769 0.34901 0.35480 0.35928 0.36445 0.36824 0.37287 0.37821 0.38710 0.38896 0.39330 0.39947 0.40290 0.40795 0.42196 0.42729 0.43063 0.43648 0.44045 0.45202 0.45281 0.45924 0.46326 0.46875 0.47947 0.48278 0.49111 0.49751 0.50349 0.51121 0.52100 0.52825 0.53113 0.53436 0.54682 0.55512 0.56354 0.56774 0.57073 0.57615 0.57941 0.58122 0.58554 0.59269 0.60138 0.60607 0.61180 0.61730 0.62044 0.62295 0.63026 0.63223 0.63676 0.63980 0.64717 0.65613 0.65929 0.66184 0.66359 0.66560 0.66931 0.67723 0.67843 0.68199 0.68612 0.68900 0.69650 0.69818 0.70076 0.70223 0.70809 0.71405 0.71855 0.72376 0.72686 0.72980 0.73222 0.73574 0.74166 0.74204 0.74397 0.74978 0.75225 0.76310 0.76585 0.77004 0.77411 0.78223 0.78485 0.78910 0.79169 0.79921 0.81589 0.82172 0.82767 0.84087 0.84714 0.85527 0.85617 0.86656 0.88617 0.89294 0.90430 0.91305 0.92144 0.93359 0.93682 0.94936 0.95461 0.97551 0.98433 0.99060 1.00604 1.01274 1.02388 1.03016 1.04069 1.05060 1.05663 1.07000 1.08831 1.09419 1.09687 1.10300 1.11279 1.14205 1.14515 1.15294 1.17200 1.18140 1.18798 1.19622 1.20089 1.21249 1.21992 1.23015 1.23869 1.24832 1.25811 1.26981 1.27250 1.28888 1.29564 1.31520 1.32337 1.33177 1.34978 1.35951 1.36414 1.37474 1.38214 1.38272 1.40862 1.41010 1.41903 1.42690 1.43957 1.45060 1.45604 1.46429 1.46481 1.47171 1.47539 1.48352 1.49026 1.49777 1.50225 1.51043 1.51864 1.52048 1.53120 1.54367 1.55627 1.55863 1.56248 1.57020 1.58659 1.58797 1.59109 1.59664 1.60341 1.60547 1.60962 1.61306 1.62094 1.62300 1.63337 1.64410 1.65156 1.65636 1.66166 1.66694 1.67146 1.67876 1.69150 1.69871 1.70261 1.70825 1.71588 1.72014 1.72615 1.72824 1.73595 1.73822 1.74524 1.75277 1.75467 1.76302 1.77740 1.78274 1.78690 1.79107 1.80865 1.82501 1.83389 1.84123 1.85491 1.86238 1.87042 1.87581 1.88681 1.89928 1.90182 1.90662 1.91196 1.92720 1.93415 1.95077 1.96356 1.97541 1.99218 1.99922 2.00915 2.01663 2.02853 2.03432 2.03788 2.04408 2.06121 2.06255 2.06778 2.09205 2.09509 2.10053 2.11120 2.12087 2.14288 2.14593 2.15717 2.16553 2.18076 2.19031 2.19097 2.21909 2.22241 2.24167 2.24654 2.26037 2.28820 2.31106 2.32226 2.33106 2.33562 2.34820 2.36687 2.38334 2.39180 2.41012 2.42913 2.44129 2.45151 2.46198 2.47541 2.48224 2.48427 2.48890 2.49819 2.50929 2.51731 2.52202 2.53269 2.54341 2.54950 2.55154 2.55686 2.56557 2.56593 2.57108 2.58513 2.59548 2.60492 2.61267 2.62158 2.62929 2.63646 2.63777 2.64475 2.65431 2.65851 2.66608 2.66797 2.68344 2.69497 2.70258 2.71931 2.72539 2.72949 2.73825 2.74947 2.75761 2.77527 2.78104 2.78507 2.79587 2.81342 2.83681 2.84324 2.85604 2.86343 2.86789 2.87358 2.87817 2.88266 2.88728 2.89434 2.90114 2.91340 2.92105 2.93614 2.94785 2.95105 2.97078 2.97975 2.99826 3.00887 3.02006 3.02308 3.05425 3.05560 3.07653 3.08615 3.08978 3.10870 3.11698 3.12782 3.14848 3.16244 3.16988 3.18955 3.21282 3.22279 3.24410 3.25211 3.26372 3.28498 3.30955 3.32929 3.35201 3.36191 3.36861 3.37704 3.45976 3.49737 3.52320 3.54147 3.58351 3.61786 3.65431 3.66431 3.68454 3.70250 3.76059 3.76753 3.80015 3.80961 3.82012 3.82867 3.83400 3.83988 3.84390 3.85214 3.85485 3.86138 3.89527 3.92583 4.04595 4.09632 4.14451 4.15608 4.17034 4.22224 4.26800 4.28029 4.31072 4.40184 4.40975 4.52933 4.57272 4.59664 5.07239 5.10204 5.13406 5.21515 5.29976 5.39077 5.66159 5.73235 5.90769 23.55256 23.64628 23.69796 23.80787 23.82839 23.85749 23.88519 23.88856 23.90587 23.94016 23.94865 23.97388 23.99019 23.99584 23.99657 24.02656 24.20724 24.24765 25.12901 49.92723 50.01917 50.02741 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 O O O 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 H H H H H 0.142932 -0.314389 -0.415491 0.363505 0.617927 -0.023922 -0.580105 -0.585899 -0.277774 -0.573179 0.183868 -0.436822 -0.640800 -0.789099 -0.736409 0.428470 0.776283 0.145193 -0.685853 -0.254165 0.649888 -1.214633 0.163960 0.183053 0.155725 0.159101 0.159054 0.161053 0.149069 0.159295 0.131497 0.234487 0.232033 0.218537 0.156245 0.148651 0.158595 0.151451 0.161887 0.162828 0.200662 0.200272 0.175911 0.195393 0.201690 0.200021 -0.00000 -5.6368 1.7847 0.9173 5.9833 -158.4797 -127.6558 -131.5581 5.8703 16.3239 1.5843 -19.2485 11.5754 7.6731 5.8703 16.3239 1.5843 -265.4127 -12.4755 -12.0303 -17.9691 58.3934 76.3600 8.0480 18.7118 -8.9321 -21.9420 -11483.6341 -2600.0715 -933.0040 187.3755 358.1306 -38.6087 -53.5774 -0.9349 -18.9048 -2155.8157 -1815.8012 -551.1410 -63.0332 -35.9430 51.4848 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE ALCAMI 2024-09-06T00:00:00.000 0 Electronicspectrum Prallethrin_RR CONF9 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-964.392328 RMSD=5.781e-09 PG=C01 [X(C19H24O3)] 0 0.4787289104 -0.9957226404 -0.1678675687 0 -0.7306103479 -1.0099948499 1.7458190297 0 5.0713273794 -1.4489529476 -0.6998630177 0 -3.1126667849 -1.6075980461 -0.2456301254 0 -3.1256956743 -0.1532751173 0.1535847286 0 -1.8270205027 -0.7789595471 -0.3820676094 0 -3.2296831378 -2.6490125733 0.8504261169 0 -3.7539748181 -2.0439432129 -1.5501340265 0 -3.7919793777 0.9084111763 -0.6318692821 0 -0.6832714546 -0.9403877933 0.5320457282 0 -4.4550966688 1.97194153 -0.1494763142 0 1.7293804721 -1.1150868823 0.5615875348 0 -5.0814659166 2.9779284482 -1.0820571312 0 -4.6506031645 2.2810070272 1.3119433254 0 2.7251389228 -1.9469188126 -0.2442370733 0 2.3816238204 0.2445853734 0.7239138486 0 3.6557650434 0.227867651 0.281958518 0 3.9792572241 -1.0929251715 -0.2788403457 0 1.6292857679 1.37527931 1.326987827 0 4.6711162858 1.3420113177 0.314145744 0 4.6197755985 2.1776961984 -0.8859596239 0 4.5659636151 2.8593318937 -1.8766002255 0 -3.0973152258 -0.0055656057 1.2268417126 0 -1.5487862185 -0.5273311535 -1.3979520104 0 -2.7250492692 -3.5761641763 0.5578873809 0 -4.2864243149 -2.882237444 1.0179530169 0 -2.8023460875 -2.3116024026 1.7943055427 0 -3.335918138 -3.0033970498 -1.8711202153 0 -3.6034710818 -1.3265976857 -2.3582427628 0 -4.832307382 -2.1769297786 -1.4121782784 0 -3.7259860325 0.8062900725 -1.7120153066 0 1.5197347657 -1.5499796047 1.5400473924 0 2.3698089599 -2.0875946775 -1.2686856978 0 2.9311224959 -2.9294779366 0.1830370029 0 -4.6727984739 3.9801539522 -0.9028341115 0 -4.9186736926 2.725021432 -2.1326137928 0 -6.1624844161 3.0478681684 -0.909026314 0 -4.2028966907 1.5469256941 1.982131576 0 -4.2251531472 3.2629859664 1.5521402971 0 -5.7205213913 2.3417292854 1.5453740218 0 1.2863326198 1.1079406114 2.3320457965 0 0.7311314544 1.5846879911 0.7354746374 0 2.2244653711 2.2869972795 1.3808318002 0 4.5200690541 1.9680111561 1.1983406796 0 5.6708734373 0.9029831528 0.3983839554 0 4.5213818456 3.4614972495 -2.7553290422 Gaussian 16 6-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(C19H24O3)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) 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 0 276.20149999999984 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4787,-.9957,-.1679;-.7306,-1.01,1.7458;5.0713,-1.449,-.6999;-3.1127,-1.6076,-.2456;-3.1257,-.1533,.1536;-1.827,-.779,-.3821;-3.2297,-2.649,.8504;-3.754,-2.0439,-1.5501;-3.792,.9084,-.6319;-.6833,-.9404,.532;-4.4551,1.9719,-.1495;1.7294,-1.1151,.5616;-5.0815,2.9779,-1.0821;-4.6506,2.281,1.3119;2.7251,-1.9469,-.2442;2.3816,.2446,.7239;3.6558,.2279,.282;3.9793,-1.0929,-.2788;1.6293,1.3753,1.327;4.6711,1.342,.3141;4.6198,2.1777,-.886;4.566,2.8593,-1.8766;-3.0973,-.0056,1.2268;-1.5488,-.5273,-1.398;-2.725,-3.5762,.5579;-4.2864,-2.8822,1.018;-2.8023,-2.3116,1.7943;-3.3359,-3.0034,-1.8711;-3.6035,-1.3266,-2.3582;-4.8323,-2.1769,-1.4122;-3.726,.8063,-1.712;1.5197,-1.55,1.54;2.3698,-2.0876,-1.2687;2.9311,-2.9295,.183;-4.6728,3.9802,-.9028;-4.9187,2.725,-2.1326;-6.1625,3.0479,-.909;-4.2029,1.5469,1.9821;-4.2252,3.263,1.5521;-5.7205,2.3417,1.5454;1.2863,1.1079,2.332;.7311,1.5847,.7355;2.2245,2.287,1.3808;4.5201,1.968,1.1983;5.6709,.903,.3984;4.5214,3.4615,-2.7553; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 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=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Prallethrin_RR CONF9 octanol 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 16 16 16 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 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 5.6000000 5.6000000 5.6000000 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 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 1206 A 1074 A 1074 1540 1206 81 81 1734.5409442706 46 46 46 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 -0.0452851338 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.263825 0.000000 4.645471 6.311618 0.000000 3.643976 3.161834 8.198125 0.000000 3.715498 3.000935 8.342562 1.508177 0.000000 2.325801 2.404869 6.938090 1.535625 1.537843 0.000000 4.186002 3.119851 8.529380 1.516435 2.593281 2.642650 0.000000 4.574408 4.590543 8.886109 1.517697 2.621453 2.584128 2.530549 0.000000 4.698933 4.325004 9.171695 2.634568 1.479206 2.602054 3.894694 3.092095 0.000000 1.357640 1.216689 5.906915 2.636648 2.593880 1.473032 3.083014 3.870727 3.799582 0.000000 5.757604 5.133799 10.136972 3.824195 2.525015 3.811606 4.884123 4.310539 1.342954 4.813813 0.000000 1.452750 2.732216 3.587664 4.933517 4.966217 3.694787 5.198910 5.948893 6.000358 2.419149 6.948605 0.000000 6.895028 6.544491 11.082534 5.059924 3.893107 5.019523 6.231056 5.215412 2.479586 6.107589 1.507997 8.114307 0.000000 6.263932 5.136661 10.605466 4.462346 3.097235 4.495074 5.151418 5.263138 2.529755 5.169656 1.506483 7.266408 2.530332 0.000000 2.440689 4.096383 2.441345 5.847659 6.132511 4.701625 6.095173 6.610121 7.125728 3.637716 8.180601 1.527361 9.268179 8.642837 0.000000 2.440215 3.507743 3.482774 5.878591 5.551048 4.470294 6.314719 6.932116 6.355485 3.291589 7.105443 1.516733 8.150485 7.344727 2.420333 0.000000 3.434105 4.787012 2.404063 7.032706 6.793376 5.613873 7.483916 7.963789 7.534396 4.500511 8.307467 2.364884 9.260809 8.618121 2.423354 1.348718 0.000000 3.503636 5.127278 1.223370 7.110652 7.179853 5.815676 7.460930 7.894523 8.032565 4.734974 8.974880 2.401823 9.965626 9.401516 1.517668 2.312333 1.470930 0.000000 3.029855 3.381429 4.892041 5.818660 5.130614 4.416749 6.327054 6.996314 5.783183 3.367814 6.289329 2.607255 7.307953 6.344886 3.834924 1.485994 2.552500 3.767371 0.000000 4.824256 6.063025 2.996308 8.342711 7.940525 6.870881 8.867835 9.269433 8.526837 5.824628 9.159668 3.840881 9.986915 9.421877 3.862082 2.571776 1.507743 2.599849 3.206195 0.000000 5.266357 6.761232 3.659387 8.633026 8.155146 7.110338 9.376895 9.401227 8.510774 6.313121 9.107033 4.614347 9.736165 9.527926 4.584093 3.367185 2.468842 3.387598 3.805790 1.463304 0.000000 5.872538 7.493151 4.494599 9.031882 8.506414 7.506067 9.927267 9.662819 8.672408 6.913314 9.227673 5.457744 9.680819 9.769666 5.399379 4.286130 3.523129 4.303185 4.592327 2.666962 1.203699 0.000000 3.964053 2.622882 8.516001 2.175986 1.083745 2.190976 2.673391 3.506819 2.184655 2.680344 2.765566 4.997058 4.262523 2.765567 6.311410 5.507657 6.822858 7.316236 4.925192 7.937097 8.293615 8.750133 0.000000 2.417295 3.284155 6.720314 2.222734 2.243619 1.082937 3.518828 2.680695 2.771309 2.155139 4.031339 3.864147 4.986628 4.985134 4.648949 4.532802 5.520849 5.668472 4.598409 6.716614 6.755032 7.006337 3.091880 0.000000 4.177271 3.460375 8.178658 2.161282 3.469892 3.084530 1.095374 2.801811 4.760806 3.334193 5.854477 5.089092 7.155295 6.211506 5.744771 6.379953 7.433814 7.198216 6.638414 8.885445 9.441295 10.025029 3.651747 3.808449 0.000000 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5.306468 9.955869 2.154562 3.075600 3.470907 2.812587 1.095225 3.348207 4.745897 4.353141 6.933903 5.171424 5.227529 7.650620 7.903634 8.983347 8.950039 7.865965 10.279990 10.420247 10.672728 3.832681 3.674628 3.206174 2.588626 3.797423 1.769988 1.768655 0.000000 4.828175 4.922173 9.138014 2.890208 2.182104 2.808531 4.330305 2.854964 1.086968 4.164710 2.081315 6.214659 2.636321 3.489131 7.165999 6.599406 7.668165 8.064229 6.183706 8.654690 8.497933 8.543916 3.113072 2.572427 5.035895 4.622992 4.782118 3.832908 2.232001 3.195849 0.000000 2.075540 2.323355 4.200145 4.964988 5.045105 3.935704 4.923456 6.132311 6.243013 2.498181 7.138419 1.091085 8.423374 7.266468 2.189573 2.151602 3.050599 3.092976 2.935053 4.449455 5.421377 6.355708 4.878572 4.369608 4.805024 5.979881 4.396032 6.109489 6.441568 7.032577 6.606474 0.000000 2.445438 4.456575 2.833659 5.597730 5.997084 4.484640 6.013330 6.130403 6.881077 3.725590 8.019464 2.169290 9.011984 8.662016 1.093409 3.067516 3.069128 2.135295 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6.728084 5.948804 4.265710 4.955362 2.298029 8.556704 8.776652 9.947608 1.774308 0.000000 7.810612 7.281464 12.102218 5.604895 4.538562 5.806767 6.644655 5.669081 3.205212 6.928539 2.156318 9.042922 1.097011 2.794023 10.216638 9.139293 10.284399 10.972613 8.277016 11.035081 10.817341 10.773641 4.825003 5.857244 7.605630 6.511452 6.879132 6.747808 5.271122 5.414891 3.406756 9.281953 9.965057 10.936862 1.757373 1.774390 0.000000 5.745013 4.318618 10.108393 4.012797 2.719307 4.079702 4.453515 5.056953 2.722050 4.547223 2.188149 6.655537 3.494124 1.090169 8.072258 6.828991 8.147949 8.889795 5.871374 9.031737 9.298568 9.669805 2.050123 4.771982 5.518927 4.533663 4.109143 6.025333 5.239780 5.077854 3.797724 6.521869 8.184009 8.612152 3.803214 4.339513 3.801527 0.000000 6.574309 5.523378 10.662947 5.309632 3.851701 5.082275 6.036149 6.165194 3.240611 5.590516 2.148294 7.456889 2.784515 1.096807 8.869985 7.310691 8.540151 9.467777 6.155370 9.185118 9.238774 9.444730 3.472933 5.498408 7.071975 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3.532996 3.836304 2.324834 0.000000 5.557346 6.815722 2.664058 9.157967 8.863139 7.723759 9.593796 10.065230 9.518773 6.617480 10.196965 4.431096 11.050335 10.453058 4.148765 3.370255 2.128379 2.702563 4.173703 1.095151 2.092663 3.197449 8.853979 7.576022 9.517338 10.670499 9.169384 10.076346 9.928922 11.094179 9.631412 4.955035 4.756018 4.715969 10.869853 11.039216 12.097033 10.020691 10.238755 11.539040 4.796379 4.997940 3.841670 1.760274 0.000000 6.550176 8.236383 5.351626 9.501211 8.944616 7.994752 10.508035 10.012187 8.952056 7.567816 9.465010 6.304152 9.759527 10.102553 6.227603 5.199252 4.520041 5.212452 5.420501 3.733138 2.269883 1.066187 9.269453 7.389192 10.630938 11.491652 10.376167 10.213415 9.439108 11.003973 8.726838 7.250865 6.134476 7.211621 9.393279 9.489195 10.850112 10.110497 9.751696 11.164520 6.471951 5.483988 4.874741 4.226347 4.220572 0.000000 C19H24O3 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 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AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6087,-.9874,-.2508;-.6319,-1.1953,1.6313;5.216,-1.3251,-.7396;-2.9709,-1.6398,-.4492;-3.0133,-.2289,.0819;-1.6963,-.7841,-.4856;-3.0899,-2.7795,.544;-3.5836,-1.9628,-1.7997;-3.6829,.8914,-.6143;-.5655,-1.0132,.4302;-4.3705,1.8964,-.048;1.8488,-1.1561,.4869;-4.9969,2.9753,-.8951;-4.5951,2.0664,1.4319;2.8706,-1.8959,-.374;2.4769,.1918,.7855;3.7583,.2338,.3668;4.1117,-1.0249,-.3073;1.6971,1.2513,1.4765;4.7555,1.3544,.5198;4.711,2.2965,-.599;4.663,3.0659,-1.5235;-3.0051,-.1805,1.1646;-1.4052,-.4359,-1.4688;-2.566,-3.6685,.1765;-4.1455,-3.042,.6703;-2.6836,-2.5247,1.5225;-3.1453,-2.8825,-2.2001;-3.4309,-1.1718,-2.5354;-4.6618,-2.123,-1.694;-3.5974,.8904,-1.6979;1.6297,-1.6824,1.4172;2.5346,-1.9463,-1.4133;3.0848,-2.9107,-.0354;-4.607,3.9623,-.617;-4.8128,2.8228,-1.9614;-6.0816,3.0138,-.7358;-4.1472,1.2799,2.0396;-4.1891,3.0279,1.7692;-5.6696,2.0903,1.6507;1.3417,.8875,2.4463;.8057,1.5018,.8907;2.277,2.1624,1.6247;4.58,1.8939,1.455;5.7604,.9235,.5812;4.6237,3.746,-2.3437; 0.4321096 0.1276707 0.1104914 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= 1074 RedAO= T EigKep= 1.02D-06 NBF= 1074 NBsUse= 1073 1.00D-06 EigRej= 4.21D-07 NBFU= 1073 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= 1188 1188 1188 1188 1188 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -964.398717945688 -964.455156884264 -0.056438938576 -964.455208753394 -0.000051869130 -964.455375943425 -0.000167190031 -964.455400291893 -0.000024348468 -964.455404260835 -0.000003968941 -964.455404401535 -0.000000140701 -964.455404431483 -0.000000029947 -964.455404432325 -0.000000000842 -964.455404432353 -0.000000000029 -964.455404432484 -0.000000000131 -964.455404432272 0.000000000212 -964.455404432 12 9.598302163973e+02 -5.713542047992e+03 2.054757924647e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11321691002 LenY= 11320235360 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. PT14914.400S Fri Sep 6 10:32:22 2024 -19.17476 -19.11958 -19.11699 -10.30844 -10.26477 -10.24355 -10.21103 -10.20196 -10.19825 -10.19237 -10.18640 -10.18398 -10.18299 -10.17843 -10.17613 -10.17046 -10.16625 -10.16116 -10.15704 -10.15591 -10.15541 -10.15412 -1.10995 -1.04733 -1.02596 -0.88388 -0.87376 -0.80657 -0.80402 -0.76337 -0.74579 -0.73475 -0.71308 -0.69134 -0.68692 -0.68429 -0.67450 -0.63065 -0.57820 -0.56757 -0.55466 -0.54382 -0.53534 -0.52114 -0.49860 -0.49133 -0.47916 -0.47668 -0.46986 -0.46566 -0.45515 -0.45141 -0.44002 -0.43042 -0.42774 -0.42313 -0.41994 -0.41848 -0.40476 -0.40267 -0.39724 -0.39539 -0.38749 -0.38077 -0.37944 -0.37580 -0.37437 -0.36771 -0.36329 -0.35893 -0.35167 -0.32783 -0.31995 -0.31445 -0.29433 -0.28879 -0.28339 -0.28102 -0.27217 -0.26294 -0.22771 -0.06209 -0.01569 -0.00014 0.00772 0.01461 0.01578 0.01798 0.01956 0.02228 0.02704 0.03219 0.03398 0.03752 0.04166 0.04271 0.04797 0.04951 0.05150 0.05554 0.05690 0.05916 0.06285 0.06506 0.06994 0.07198 0.07406 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2.65446 2.65979 2.68049 2.69333 2.69534 2.70621 2.71713 2.73599 2.76440 2.77217 2.78261 2.78764 2.79533 2.80644 2.80846 2.81391 2.82622 2.82795 2.83559 2.83834 2.84725 2.85233 2.85408 2.87717 2.88167 2.88969 2.89951 2.90255 2.91474 2.91786 2.92243 2.93135 2.93423 2.94263 2.95430 2.96170 2.96416 2.97084 2.97446 2.98065 2.98696 2.99376 3.00020 3.00235 3.01229 3.01574 3.02278 3.02630 3.02918 3.03324 3.04106 3.05109 3.05659 3.05676 3.06850 3.07235 3.08198 3.09058 3.09496 3.10186 3.10580 3.11286 3.11595 3.12605 3.13608 3.14406 3.14708 3.15425 3.15847 3.16071 3.17646 3.18026 3.18487 3.18871 3.19719 3.20452 3.21072 3.22126 3.23162 3.23603 3.24114 3.24566 3.25356 3.26013 3.26333 3.26517 3.27175 3.27461 3.28194 3.28743 3.28972 3.29733 3.30515 3.30767 3.31604 3.32119 3.33342 3.34381 3.34439 3.34855 3.35787 3.36166 3.36435 3.37594 3.37964 3.38444 3.39440 3.39588 3.41223 3.42104 3.43289 3.43646 3.44815 3.45612 3.47293 3.47370 3.50774 3.51031 3.52937 3.53383 3.53634 3.55086 3.56043 3.57146 3.57579 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4.74573 4.76594 4.76901 4.77859 4.78825 4.80095 4.81010 4.81968 4.84096 4.86821 4.88865 4.89671 4.91144 4.91908 4.95088 4.97947 4.99257 5.01670 5.06882 5.09061 5.10651 5.11629 5.11856 5.12193 5.17827 5.22488 5.30247 5.31182 5.34489 5.36504 5.38865 5.41553 5.42561 5.44119 5.47030 5.49707 5.52515 5.53796 5.55127 5.55855 5.56051 5.60399 5.61461 5.62131 5.64396 5.65547 5.68889 5.69963 5.73189 5.73835 5.74113 5.75487 5.76129 5.76559 5.77977 5.78291 5.79692 5.79984 5.80689 5.81602 5.82166 5.82608 5.84736 5.86280 5.86921 5.88368 5.91366 5.93814 5.94254 6.01042 6.02326 6.03171 6.12854 6.13678 6.18740 6.30796 6.35221 6.38842 6.45173 6.61166 6.63569 6.68973 6.95922 7.01382 7.01600 7.07656 7.10315 7.12857 7.14032 7.14138 7.16290 7.19336 7.21590 7.22929 7.23525 7.27444 7.28206 7.29072 7.30044 7.30415 7.31004 7.33764 7.36054 7.36538 7.37123 7.37858 7.38258 7.39820 7.40155 7.40772 7.43347 7.43670 7.44362 7.45991 7.46421 7.46660 7.50114 7.50418 7.55364 7.56762 7.57358 7.59507 7.60914 7.61974 7.64754 7.66515 7.67898 7.68678 7.70485 7.71469 7.72097 7.74687 7.75718 7.78737 7.79550 7.79827 7.82681 7.84139 7.85244 7.87832 7.92186 7.94461 7.96925 7.99520 8.02336 8.02407 8.04625 8.05323 8.06399 8.07419 8.09083 8.09744 8.10753 8.11406 8.12449 8.13299 8.15092 8.16448 8.17769 8.23526 8.27621 8.28169 8.31619 8.39928 8.41129 8.41796 8.46018 8.48487 8.52142 8.60764 8.61101 8.62539 8.64664 8.70244 8.74584 8.76145 8.91072 9.03510 9.29965 14.40505 14.44280 14.44561 14.46060 14.47118 14.49040 14.61943 14.67055 14.69802 14.80337 14.81375 14.97896 15.04036 15.10213 15.21687 23.99440 24.22895 24.26024 24.33757 24.44699 24.45153 24.45782 24.52236 24.53160 24.59695 24.64223 24.66683 24.72059 24.76619 25.11295 25.16016 25.67211 25.72566 27.02615 50.25306 50.41932 50.50743 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 O O O 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 H H H H H -0.515996 -0.766933 -0.873592 0.275095 0.490767 -0.044472 -0.552591 -0.506395 -0.762255 0.218724 0.480759 0.529020 -0.582528 -0.564079 -0.251533 0.094518 0.371710 0.055957 -0.544721 -0.488770 0.081327 -0.177337 0.142366 0.130492 0.151886 0.147851 0.167864 0.150337 0.159376 0.153140 0.148033 0.169454 0.200688 0.172706 0.165526 0.139520 0.167417 0.163023 0.166437 0.164175 0.182919 0.215977 0.158232 0.182778 0.183509 0.249617 -0.00000 -5.5718 1.7840 0.8766 5.9158 -158.0812 -127.6903 -131.3879 5.9474 16.1598 1.6446 -19.0281 11.3628 7.6653 5.9474 16.1598 1.6446 -261.9323 -12.6157 -11.5340 -17.4160 57.5303 76.2035 8.8247 18.3501 -8.9072 -21.8801 -11452.2620 -2600.8205 -932.5706 187.3992 354.3133 -38.7781 -52.6061 -1.4638 -19.0154 -2156.6175 -1814.9156 -551.6069 -61.7015 -36.0041 51.1917 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE ALCAMI 2024-09-06T00:00:00.000 0 Single Point Prallethrin_RR CONF9 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-964.4554044 RMSD=1.660e-09 Dipole=-2.1755088,0.764803,0.3149726 Quadrupole=-13.5793017,8.4712388,5.1080629,5.8748543,11.8867098,0.6716796 PG=C01 [X(C19H24O3)] 0 0.4787289104 -0.9957226404 -0.1678675687 0 -0.7306103479 -1.0099948499 1.7458190297 0 5.0713273794 -1.4489529476 -0.6998630177 0 -3.1126667849 -1.6075980461 -0.2456301254 0 -3.1256956743 -0.1532751173 0.1535847286 0 -1.8270205027 -0.7789595471 -0.3820676094 0 -3.2296831378 -2.6490125733 0.8504261169 0 -3.7539748181 -2.0439432129 -1.5501340265 0 -3.7919793777 0.9084111763 -0.6318692821 0 -0.6832714546 -0.9403877933 0.5320457282 0 -4.4550966688 1.97194153 -0.1494763142 0 1.7293804721 -1.1150868823 0.5615875348 0 -5.0814659166 2.9779284482 -1.0820571312 0 -4.6506031645 2.2810070272 1.3119433254 0 2.7251389228 -1.9469188126 -0.2442370733 0 2.3816238204 0.2445853734 0.7239138486 0 3.6557650434 0.227867651 0.281958518 0 3.9792572241 -1.0929251715 -0.2788403457 0 1.6292857679 1.37527931 1.326987827 0 4.6711162858 1.3420113177 0.314145744 0 4.6197755985 2.1776961984 -0.8859596239 0 4.5659636151 2.8593318937 -1.8766002255 0 -3.0973152258 -0.0055656057 1.2268417126 0 -1.5487862185 -0.5273311535 -1.3979520104 0 -2.7250492692 -3.5761641763 0.5578873809 0 -4.2864243149 -2.882237444 1.0179530169 0 -2.8023460875 -2.3116024026 1.7943055427 0 -3.335918138 -3.0033970498 -1.8711202153 0 -3.6034710818 -1.3265976857 -2.3582427628 0 -4.832307382 -2.1769297786 -1.4121782784 0 -3.7259860325 0.8062900725 -1.7120153066 0 1.5197347657 -1.5499796047 1.5400473924 0 2.3698089599 -2.0875946775 -1.2686856978 0 2.9311224959 -2.9294779366 0.1830370029 0 -4.6727984739 3.9801539522 -0.9028341115 0 -4.9186736926 2.725021432 -2.1326137928 0 -6.1624844161 3.0478681684 -0.909026314 0 -4.2028966907 1.5469256941 1.982131576 0 -4.2251531472 3.2629859664 1.5521402971 0 -5.7205213913 2.3417292854 1.5453740218 0 1.2863326198 1.1079406114 2.3320457965 0 0.7311314544 1.5846879911 0.7354746374 0 2.2244653711 2.2869972795 1.3808318002 0 4.5200690541 1.9680111561 1.1983406796 0 5.6708734373 0.9029831528 0.3983839554 0 4.5213818456 3.4614972495 -2.7553290422