Gaussian 16 GINC-GARGANTA APULGAR Optimization penfluten CONF2 octanol EM64L-G16RevC.01 14-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 47 47 85 85 650 (5D, 7F) 6-311+G(d,p) 135 135 C1[X(C18H24FN3O)] C1[X(C18H24FN3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 293.21050319999983 0 1 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;3;4;5;2;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nF0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8551,1.3699,1.5359;-.5464,-1.7895,-1.1643;.163,-.7468,.7139;-3.8546,.6926,.643;-4.354,-.2459,-.1798;2.2163,1.3478,.7517;2.5421,2.0729,-.5619;1.6811,1.6743,-1.7627;2.5206,-.1316,.6412;2.9605,1.9891,1.9224;.254,2.1951,-1.6326;2.3085,2.1822,-3.0559;1.5249,-1.1133,.6075;3.8476,-.5529,.546;1.8583,-2.4609,.4835;4.1828,-1.8888,.4075;3.1814,-2.8497,.3755;-.782,-1.0781,-.2015;-2.1263,-.5365,.0284;-3.3373,-.9864,-.5625;-2.5458,.5372,.7803;-3.5457,-2.1363,-1.48;-4.6912,1.7192,1.2189;1.151,1.4794,.9499;3.5986,1.9057,-.7985;2.4411,3.1522,-.3984;1.6426,.5801,-1.8178;4.0415,1.994,1.7713;2.6469,3.0269,2.0477;2.7589,1.4681,2.8595;-.3747,1.839,-2.4507;-.2228,1.8814,-.7039;.2329,3.2881,-1.652;1.704,1.9149,-3.9249;3.3053,1.7644,-3.2099;2.4061,3.2711,-3.0477;4.6423,.183,.5693;1.0774,-3.2088,.4839;-.1022,-.1955,1.5129;5.2224,-2.1793,.3284;3.4286,-3.8985,.2761;-3.1674,-3.0638,-1.0504;-4.6089,-2.2627,-1.6797;-3.0348,-1.9898,-2.4308;-5.7191,1.4906,.9565;-4.6003,1.7317,2.3029;-4.4356,2.6999,.8219; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4122461/Gau-11803.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4122461/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/penfluten/octanol/CONF #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 penfluten CONF2 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 47 19 16 14 14 14 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 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 0 2 2 2 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 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 2 3 3 3 4 4 4 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 14 14 15 15 16 16 17 18 19 19 20 22 22 22 23 23 23 21 18 13 18 39 5 21 23 20 7 9 10 24 8 25 26 11 12 27 13 14 28 29 30 31 32 33 34 35 36 15 16 37 17 38 17 40 41 19 20 21 22 42 43 44 45 46 47 1.3196 1.2201 1.4144 1.3567 1.0063 1.3443 1.3251 1.4441 1.3147 1.5354 1.5144 1.5283 1.0916 1.5303 1.0955 1.0963 1.5247 1.5245 1.0963 1.3986 1.3956 1.0915 1.0914 1.091 1.0915 1.0901 1.0933 1.0919 1.0918 1.0932 1.3938 1.3843 1.0833 1.3831 1.0813 1.3882 1.0823 1.0822 1.4673 1.4206 1.3764 1.4858 1.0899 1.0892 1.0893 1.0852 1.0879 1.0885 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A83 A84 A85 13 13 18 5 5 21 4 7 7 7 9 9 10 6 6 6 8 8 25 7 7 7 11 11 12 6 6 13 6 6 6 28 28 29 8 8 8 31 31 32 8 8 8 34 34 35 3 3 9 9 9 16 13 13 17 14 14 17 15 15 16 2 2 3 18 18 20 5 5 19 1 1 4 20 20 20 42 42 43 4 4 4 45 45 46 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 18 39 39 21 23 23 20 9 10 24 10 24 24 8 25 26 25 26 26 11 12 27 12 27 27 13 14 14 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 9 15 15 16 37 37 17 38 38 17 40 40 16 41 41 3 19 19 20 21 21 19 22 22 4 19 19 42 43 44 43 44 44 45 46 47 46 47 47 123.824 117.0944 119.0736 110.3937 121.6788 127.8953 106.5041 110.8729 110.7218 107.7901 111.5897 109.0946 106.5927 115.3962 108.507 108.528 109.4739 108.758 105.7424 111.7609 110.3217 108.6128 110.1063 108.2017 107.7147 122.9835 119.4023 117.606 112.2199 110.309 111.5706 107.2279 107.6993 107.5966 111.3353 112.5717 110.9809 107.0182 107.5561 107.1153 111.4578 111.5858 111.2366 107.4272 107.4113 107.502 120.1163 119.1827 120.6975 121.8961 119.4026 118.6976 120.4967 119.7314 119.7676 119.7091 119.9254 120.3651 119.5862 119.8751 120.5363 122.704 121.0465 116.2488 126.7921 130.7491 102.3834 111.0884 120.4751 128.4286 120.1538 130.2065 109.6286 111.4999 109.8757 111.6637 108.2053 107.1971 108.2627 107.6109 110.9236 111.0374 108.8168 108.9088 109.4779 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 18 18 39 39 13 13 39 39 21 23 5 5 23 23 5 5 5 21 21 21 4 4 9 9 9 10 10 10 24 24 24 7 7 10 10 24 24 7 7 7 9 9 9 24 24 24 6 6 6 25 25 25 26 26 26 7 7 7 12 12 12 27 27 27 7 7 7 11 11 11 27 27 27 6 6 14 14 6 6 13 13 3 3 9 9 9 9 37 37 13 13 38 38 14 14 40 40 2 2 3 3 18 18 21 21 18 18 20 20 5 5 5 19 19 19 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 20 20 13 13 13 13 18 18 18 18 5 5 21 21 21 21 23 23 23 23 23 23 20 20 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 9 15 9 15 2 19 2 19 20 20 1 19 1 19 45 46 47 45 46 47 19 22 8 25 26 8 25 26 8 25 26 13 14 13 14 13 14 28 29 30 28 29 30 28 29 30 11 12 27 11 12 27 11 12 27 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 3 15 3 15 16 37 16 37 17 38 17 38 17 40 17 40 16 41 16 41 15 41 15 41 20 21 20 21 5 22 5 22 1 4 1 4 42 43 44 42 43 44 124.2262 -56.4467 -54.7352 124.592 4.2017 -176.1026 -176.8563 2.8394 -0.3848 177.7057 179.0902 0.1837 1.1495 -177.757 6.5602 125.4847 -112.5417 -175.708 -56.7835 65.1901 0.4379 179.4939 65.3984 -57.8371 -172.2891 -170.179 66.5856 -47.8664 -53.945 -177.1804 68.3676 -109.9916 68.9412 126.0804 -54.9867 8.5653 -172.5018 -57.5555 61.9376 -178.5286 66.4577 -174.0492 -54.5154 -174.5291 -55.036 64.4978 71.2764 -165.8668 -48.0202 -166.001 -43.1442 74.7025 -50.9132 71.9436 -170.2098 -175.354 -55.1795 64.8698 61.6667 -178.1588 -58.1094 -55.8148 64.3597 -175.5909 -179.5245 60.371 -59.6776 -55.7055 -175.8101 64.1414 62.0775 -58.027 -178.0756 -1.7065 178.9766 179.3426 0.0258 -178.2652 1.0218 0.7246 -179.9884 179.9029 -0.8446 -0.774 178.4786 -0.7267 179.5004 179.9814 0.2085 0.7782 -179.7744 -178.474 0.9733 -0.0397 -179.4834 179.7321 0.2885 16.6996 -159.5722 -163.0015 20.7266 -177.4326 3.6059 -0.3235 -179.285 -1.7397 177.0223 -178.6837 0.0783 -123.8886 -3.9242 116.218 54.9872 174.9515 -64.9063 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 673 A 650 A 1020 673 2019.3894071838 47 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 650 RedAO= T EigKep= 1.42D-06 NBF= 650 NBsUse= 647 1.00D-06 EigRej= 7.59D-07 NBFU= 647 Berny optimization. local minimum Step number 49 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00043 0.00136 0.00226 0.00385 0.00410 0.00442 0.00471 0.00601 0.00690 0.00808 0.01122 0.01466 0.01591 0.01625 0.01839 0.02131 0.02219 0.02242 0.02255 0.02270 0.02285 0.02296 0.02369 0.02575 0.03490 0.03560 0.03721 0.04269 0.04599 0.04854 0.04870 0.04989 0.05112 0.05231 0.05437 0.05518 0.05529 0.05580 0.05618 0.05687 0.05793 0.07369 0.07441 0.07734 0.07846 0.08206 0.08769 0.12808 0.15093 0.15634 0.15862 0.15972 0.15993 0.15996 0.15999 0.16000 0.16003 0.16003 0.16006 0.16009 0.16016 0.16027 0.16082 0.16110 0.16128 0.16291 0.16905 0.16978 0.17277 0.18213 0.18320 0.19302 0.20624 0.21908 0.22506 0.22950 0.23873 0.24776 0.24962 0.25091 0.25295 0.25660 0.26161 0.27550 0.28574 0.29332 0.29804 0.30064 0.30131 0.32332 0.33336 0.34011 0.34072 0.34161 0.34210 0.34414 0.34440 0.34495 0.34608 0.34623 0.34643 0.34670 0.34699 0.34724 0.34735 0.34819 0.34927 0.35022 0.35320 0.35467 0.35653 0.35722 0.35745 0.35898 0.35940 0.37661 0.38802 0.39512 0.41696 0.42029 0.43031 0.43938 0.45504 0.46982 0.47696 0.47892 0.48356 0.50687 0.51925 0.56889 0.58389 0.61616 0.64978 0.88370 0.93910 -1.56003215e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 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 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 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2.04596 2.63609 2.04970 2.04909 2.78036 2.69851 2.61936 2.81808 2.06467 2.06344 2.06511 2.06121 2.05728 2.06141 2.17313 2.03376 2.06125 1.92084 2.11407 2.24825 1.85341 1.92878 1.93197 1.87707 1.96124 1.90060 1.86076 2.01518 1.88404 1.89387 1.91050 1.89625 1.85772 1.95043 1.92759 1.89094 1.92481 1.88819 1.87973 2.14127 2.09330 2.04760 1.95320 1.91962 1.94226 1.87547 1.88438 1.88633 1.93793 1.95967 1.92778 1.87457 1.88168 1.87913 1.94057 1.94246 1.93506 1.88208 1.87951 1.88154 2.09682 2.07473 2.11160 2.12845 2.07911 2.07549 2.10196 2.07743 2.10379 2.09091 2.09252 2.09976 2.08576 2.09274 2.10466 2.13991 2.11405 2.02921 2.21790 2.27417 1.78980 1.94114 2.10145 2.24059 2.10257 2.26099 1.91957 1.93778 1.91431 1.93459 1.90475 1.86863 1.90285 1.90968 1.90011 1.91032 1.91302 1.91740 1.91318 2.16106 -0.98988 -0.79085 2.34140 0.10075 -3.03643 3.04991 -0.08727 -0.00323 3.13032 3.13087 -0.00065 -0.00189 -3.13341 1.04090 3.13125 -1.06101 -2.11038 -0.02003 2.07089 0.00584 -3.13383 1.16501 -0.97878 -2.98539 -2.93393 1.20547 -0.80114 -0.90752 -3.05131 1.22526 -1.79151 1.30041 2.32412 -0.86715 0.26665 -2.92461 -0.98189 1.10139 -3.09195 1.18390 -3.01601 -0.92616 -3.01839 -0.93511 1.15474 1.25611 -2.87745 -0.82253 -2.89739 -0.74777 1.30716 -0.87540 1.27422 -2.95404 -3.05847 -0.95955 1.13813 1.07351 -3.11075 -1.01307 -0.97821 1.12071 -3.06479 -3.13319 1.05139 -1.04280 -0.96875 -3.06735 1.12165 1.08819 -1.01041 -3.10460 -0.05614 3.09500 3.13390 0.00186 -3.08666 0.03732 0.00789 3.13186 3.13925 -0.00101 -0.01177 3.13115 -0.00776 3.13402 -3.13177 0.01001 0.01191 -3.13704 -3.13103 0.00321 -0.00232 -3.13650 3.13909 0.00490 0.08035 -2.99615 -3.06559 0.14110 -3.09683 0.04265 -0.00608 3.13340 -0.03801 3.09233 -3.12641 0.00393 -2.16255 -0.05606 2.04604 0.98132 3.08782 -1.09327 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000002 0.000650 0.000099 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.882155e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 2 3 3 3 4 4 4 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 14 14 15 15 16 16 17 18 19 19 20 22 22 22 23 23 23 21 18 13 18 39 5 21 23 20 7 9 10 24 8 25 26 11 12 27 13 14 28 29 30 31 32 33 34 35 36 15 16 37 17 38 17 40 41 19 20 21 22 42 43 44 45 46 47 1.3341 1.234 1.4256 1.3682 1.0093 1.3672 1.3338 1.4541 1.3298 1.5474 1.5246 1.5375 1.0915 1.5397 1.0965 1.0978 1.5347 1.5335 1.0965 1.4068 1.4022 1.0937 1.0941 1.094 1.0943 1.0922 1.0966 1.0949 1.0948 1.0967 1.3988 1.3915 1.084 1.3895 1.0827 1.395 1.0847 1.0843 1.4713 1.428 1.3861 1.4913 1.0926 1.0919 1.0928 1.0907 1.0887 1.0909 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A83 A84 A85 13 13 18 5 5 21 4 7 7 7 9 9 10 6 6 6 8 8 25 7 7 7 11 11 12 6 6 13 6 6 6 28 28 29 8 8 8 31 31 32 8 8 8 34 34 35 3 3 9 9 9 16 13 13 17 14 14 17 15 15 16 2 2 3 18 18 20 5 5 19 1 1 4 20 20 20 42 42 43 4 4 4 45 45 46 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 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127.0761 130.3005 102.5478 111.2192 120.4042 128.3765 120.4687 129.5448 109.9834 111.0265 109.6817 110.8442 109.1336 107.0646 109.0258 109.4177 108.8682 109.4525 109.6084 109.859 109.6169 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 18 18 39 39 13 13 39 39 21 23 5 5 23 23 5 5 5 21 21 21 4 4 9 9 9 10 10 10 24 24 24 7 7 10 10 24 24 7 7 7 9 9 9 24 24 24 6 6 6 25 25 25 26 26 26 7 7 7 12 12 12 27 27 27 7 7 7 11 11 11 27 27 27 6 6 14 14 6 6 13 13 3 3 9 9 9 9 37 37 13 13 38 38 14 14 40 40 2 2 3 3 18 18 21 21 18 18 20 20 5 5 5 19 19 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 20 13 13 13 13 18 18 18 18 5 5 21 21 21 21 23 23 23 23 23 23 20 20 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 9 15 9 15 2 19 2 19 20 20 1 19 1 19 45 46 47 45 46 47 19 22 8 25 26 8 25 26 8 25 26 13 14 13 14 13 14 28 29 30 28 29 30 28 29 30 11 12 27 11 12 27 11 12 27 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 3 15 3 15 16 37 16 37 17 38 17 38 17 40 17 40 16 41 16 41 15 41 15 41 20 21 20 21 5 22 5 22 1 4 1 4 42 43 44 42 43 123.8176 -56.7177 -45.3108 134.1539 5.7755 -173.9725 174.7465 -5.0015 -0.1865 179.3575 179.387 -0.0355 -0.1121 -179.5346 59.6552 179.4242 -60.7757 -120.8945 -1.1255 118.6746 0.3352 -179.555 66.7504 -56.0797 -171.05 -168.1015 69.0685 -45.9018 -51.9969 -174.8269 70.2028 -102.6481 74.5058 133.1602 -49.6859 15.2762 -167.5699 -56.2593 63.1037 -177.1567 67.8308 -172.8063 -53.0667 -172.9423 -53.5793 66.1603 71.9718 -164.8637 -47.1253 -166.0062 -42.8417 74.8966 -50.1547 73.0097 -169.2519 -175.238 -54.9785 65.2095 61.5073 -178.2333 -58.0452 -56.0475 64.2119 -175.6 -179.519 60.2403 -59.7482 -55.5052 -175.746 64.2656 62.3486 -57.8922 -177.8806 -3.2171 177.3297 179.5588 0.1056 -176.8517 2.1386 0.4523 179.4426 179.8662 -0.0576 -0.6738 179.4023 -0.4446 179.566 -179.4369 0.5736 0.6827 -179.739 -179.3946 0.1837 -0.1331 -179.7085 179.8563 0.281 4.6068 -171.6654 -175.6411 8.0866 -177.4362 2.443 -0.348 179.5312 -2.1771 177.1774 -179.1309 0.2236 -123.9001 -3.2071 117.2343 56.2305 176.9234 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0518161314 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 0 293.21050319999983 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0.000000 4.357297 0.000000 3.037869 2.262366 0.000000 2.292207 4.513490 4.268234 0.000000 3.434990 4.224898 4.631694 1.344308 0.000000 4.146271 4.598514 2.933382 6.107127 6.824670 0.000000 4.922455 4.982008 3.903672 6.653993 7.285571 1.535394 0.000000 4.845408 4.161548 3.781529 6.115199 6.528064 2.591290 1.530336 0.000000 4.711850 3.926202 2.437625 6.428256 6.924372 1.514412 2.511535 3.121646 0.000000 4.870583 6.008677 4.095313 7.054332 7.931978 1.528291 2.520645 3.913454 2.516419 0.000000 3.894725 4.091126 3.764164 4.931259 5.413264 3.202012 2.529136 1.524657 3.964942 4.472682 0.000000 6.251376 5.244392 5.233893 7.340637 7.652235 3.898979 2.507248 1.524453 4.366602 5.024441 2.499306 0.000000 4.295695 2.808391 1.414438 5.674698 5.994508 2.560425 3.543171 3.662369 1.398627 3.662616 4.192679 4.989466 0.000000 6.099051 4.874678 3.693602 7.802936 8.239437 2.513235 3.134777 3.870996 1.395598 3.023767 5.021142 4.777429 2.390157 0.000000 5.438059 2.991506 2.421920 6.527490 6.628700 3.834877 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4.396036 6.489974 5.336065 7.162330 6.665960 2.585346 1.376356 2.179668 0.000000 4.924181 3.035711 4.527493 3.550390 2.432594 7.093632 7.458006 6.474614 6.731857 8.421735 5.763891 7.443446 5.578116 7.827747 5.758870 7.959492 7.014643 3.223705 2.617107 1.485783 3.640955 0.000000 2.875109 5.930457 5.468024 1.444113 2.435495 6.933258 7.457749 7.035526 7.467894 7.688746 5.728309 8.214881 6.858403 8.861597 7.804561 9.613777 9.141280 5.012381 3.617261 3.510950 2.488420 4.843667 0.000000 3.064603 4.246981 2.446973 5.076337 5.878565 1.091557 2.138469 2.770705 2.136931 2.116588 2.825908 4.228441 2.641825 3.400810 4.030382 4.564117 4.815890 3.406278 3.956447 5.339622 3.818726 6.405952 5.853311 0.000000 5.956479 5.565096 4.596422 7.687695 8.261757 2.150655 1.095482 2.158655 2.717707 2.795970 3.459094 2.614629 3.923241 2.813363 4.872380 4.024267 4.915934 5.333824 6.278777 7.518412 6.489974 8.236732 8.533844 3.038041 0.000000 5.037381 5.825200 4.650729 6.838886 7.600550 2.151549 1.096329 2.150093 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0.3833503 0.1699739 0.1565773 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= 672 672 672 672 672 MxSgAt= 47 MxSgA2= 47. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 650 RedAO= T EigKep= 1.39D-06 NBF= 650 NBsUse= 647 1.00D-06 EigRej= 8.38D-07 NBFU= 647 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= 671 671 671 671 671 MxSgAt= 47 MxSgA2= 47. 1 -2.44434570e-01 -1.57710202e+00 -1.95787140e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 9 8 7 7 7 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 0.006740793 0.006926641 0.006885854 0.004188854 -0.011216132 -0.017420342 -0.001047795 0.001592336 0.004316243 -0.003942566 0.010356287 0.007651367 -0.017874893 -0.003491232 -0.006140490 -0.003230029 0.000935337 0.001577503 0.002832682 0.002845607 -0.000717386 -0.000001950 -0.001799575 -0.001042595 0.000222882 0.001829403 0.001155350 0.001838003 0.002725056 0.003554872 -0.005181685 0.000169389 0.001335130 0.001808391 0.000282345 -0.003798940 0.003776516 -0.001207826 0.000531748 0.004687595 0.002483717 -0.000114869 -0.002739755 -0.004312312 0.000522560 0.004503097 -0.001071550 -0.000470844 0.001079180 -0.004914639 -0.000555152 -0.007218018 0.007097709 0.010672874 0.003299634 -0.002982695 -0.001859925 0.006662546 -0.009828519 -0.006570591 0.004948878 -0.001628640 -0.000580156 -0.001581972 -0.002961429 -0.002585864 -0.005128749 0.005132790 0.002998590 -0.000202758 -0.000645604 -0.000668342 0.000710427 -0.000861319 0.000020195 -0.000667021 0.001222125 0.000041485 0.000103611 -0.000676706 0.000624315 0.001614806 -0.000373948 -0.000621386 -0.000763592 0.002091169 -0.000074728 -0.000515404 -0.001532082 0.001636684 -0.000788823 -0.000795003 -0.001834520 -0.000643909 -0.001478059 0.001788375 0.000786828 0.002319699 -0.000366804 -0.001553907 -0.000609694 -0.001511936 0.002022008 -0.000984128 0.000125119 -0.000055964 0.002362176 0.000563502 -0.000048770 0.000942769 -0.000136028 -0.001861011 0.000384512 -0.000572316 -0.001564043 0.003667639 0.001623358 0.001615565 -0.000517975 -0.000129652 0.000313805 -0.001588211 -0.000104553 0.001728486 -0.001400274 0.001100333 -0.002317201 0.000421783 0.000140618 0.001950584 0.000812427 -0.001320168 -0.001670201 -0.001024677 -0.000801901 0.001484713 -0.000487280 0.002234373 0.001680132 0.001788593 -0.001100961 0.017874893 0.003799628 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1040.05801372047 -1040.05801445819 -0.000000737726 -1040.05801446347 -0.000000005279 -1040.05801446561 -0.000000002136 -1040.05801446579 -0.000000000184 -1040.05801446592 -0.000000000129 -1040.05801446593 -0.000000000005 -1040.05801447 7 1.035557717354e+03 -6.465027766203e+03 2.368728197597e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323701932 LenY= 11323248330 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) PT206775.800S 2022-09-14T21:34:43.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 F O N N N 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 -0.160156 -0.392990 -0.000673 0.090307 -0.230034 0.356749 -0.534744 0.153390 0.705453 -0.573998 -0.657796 -0.588887 0.174953 -0.397561 -0.032134 -0.501097 -0.263816 -0.698633 1.559016 -0.723409 -0.234913 -0.647264 -0.302093 0.109375 0.143823 0.144892 0.154151 0.158766 0.150123 0.151528 0.154121 0.116998 0.146472 0.144935 0.147286 0.150171 0.153045 0.154967 0.305980 0.153410 0.155149 0.174003 0.163390 0.180901 0.198244 0.192262 0.196340 -0.00000 -24.73731 -19.09792 -14.40944 -14.34788 -14.34112 -10.31171 -10.29233 -10.21831 -10.21754 -10.21322 -10.19065 -10.18431 -10.17566 -10.17394 -10.17277 -10.17227 -10.17161 -10.16339 -10.16194 -10.15633 -10.15375 -10.14633 -10.14598 -1.28041 -1.07122 -1.04907 -0.94284 -0.86921 -0.85776 -0.81511 -0.81254 -0.77737 -0.75286 -0.74554 -0.73077 -0.70205 -0.67461 -0.67225 -0.64754 -0.63142 -0.62718 -0.60702 -0.58671 -0.57428 -0.56182 -0.55053 -0.53699 -0.52832 -0.50513 -0.49701 -0.47864 -0.47194 -0.46837 -0.46242 -0.45907 -0.44102 -0.43418 -0.43279 -0.42905 -0.42527 -0.42271 -0.41640 -0.41074 -0.39817 -0.39438 -0.38935 -0.38442 -0.38400 -0.37708 -0.37477 -0.36823 -0.36341 -0.35415 -0.33741 -0.33301 -0.31571 -0.31290 -0.30994 -0.30832 -0.29563 -0.27831 -0.26455 -0.26291 -0.25050 -0.23617 -0.03328 -0.01555 -0.00680 -0.00169 0.00523 0.01208 0.01608 0.01978 0.02620 0.02947 0.03594 0.03995 0.04206 0.04581 0.04889 0.05232 0.05396 0.05761 0.06381 0.06748 0.07254 0.07347 0.07612 0.07840 0.08005 0.08401 0.08643 0.09251 0.09538 0.09843 0.09980 0.10372 0.11006 0.11166 0.11487 0.11762 0.11872 0.12378 0.12629 0.12915 0.13259 0.13441 0.13798 0.14032 0.14592 0.15077 0.15303 0.15346 0.15594 0.16215 0.16395 0.16667 0.17207 0.17420 0.17760 0.17928 0.18049 0.18316 0.18582 0.18883 0.19208 0.19616 0.19837 0.19910 0.20102 0.20283 0.20738 0.21141 0.21376 0.21593 0.21795 0.21976 0.22055 0.22454 0.22552 0.22783 0.23101 0.23456 0.23929 0.24096 0.24189 0.24496 0.24738 0.24920 0.25180 0.25449 0.25540 0.25743 0.26072 0.26531 0.26898 0.27038 0.27136 0.27253 0.27619 0.27885 0.28249 0.28706 0.29187 0.29413 0.29522 0.29899 0.30724 0.30857 0.31404 0.31626 0.32600 0.32920 0.33181 0.33610 0.33654 0.34098 0.34192 0.34394 0.35054 0.35275 0.35564 0.36103 0.36396 0.36945 0.37024 0.37557 0.37942 0.38327 0.38658 0.38903 0.40095 0.40396 0.40770 0.41174 0.42157 0.42424 0.43200 0.43571 0.44128 0.44583 0.45133 0.45847 0.46290 0.47168 0.48024 0.48519 0.49193 0.49595 0.50237 0.51548 0.51919 0.52454 0.53352 0.53857 0.54572 0.54835 0.55032 0.55693 0.56291 0.56778 0.57621 0.57971 0.58577 0.58900 0.59323 0.60119 0.60788 0.61264 0.61671 0.62200 0.62813 0.63734 0.64185 0.64850 0.65071 0.65393 0.65700 0.65970 0.66004 0.66990 0.68194 0.68597 0.69030 0.69289 0.69836 0.70078 0.70547 0.71208 0.71517 0.72108 0.72253 0.72706 0.72899 0.73475 0.73905 0.74732 0.75080 0.75518 0.76028 0.76333 0.76771 0.77284 0.77912 0.78209 0.78265 0.78840 0.80054 0.80286 0.80809 0.81626 0.81828 0.82611 0.83172 0.83660 0.83915 0.84824 0.85185 0.85832 0.86481 0.86654 0.87906 0.88873 0.89626 0.90355 0.91400 0.92148 0.93154 0.94253 0.94651 0.95112 0.96075 0.96833 0.97802 0.98181 0.99095 1.00165 1.01374 1.02889 1.03114 1.04366 1.06023 1.06160 1.06985 1.07308 1.07546 1.08309 1.09100 1.09768 1.10677 1.11231 1.12494 1.13580 1.14546 1.14826 1.15731 1.16348 1.17922 1.18345 1.19766 1.20261 1.23157 1.24083 1.25328 1.26481 1.27396 1.28330 1.29966 1.31416 1.32386 1.32836 1.33493 1.35253 1.35699 1.37639 1.39876 1.41642 1.42249 1.43925 1.44283 1.44428 1.46698 1.46966 1.47744 1.47792 1.48581 1.48890 1.49140 1.49705 1.50665 1.51405 1.52042 1.52380 1.53151 1.54456 1.55075 1.55740 1.56246 1.56510 1.56616 1.57373 1.57924 1.58090 1.58800 1.59422 1.59635 1.60227 1.61370 1.62048 1.62416 1.62977 1.63426 1.63701 1.64099 1.65481 1.66047 1.66855 1.67127 1.67939 1.68656 1.69109 1.70030 1.70569 1.71138 1.72181 1.73493 1.73906 1.73945 1.75472 1.75789 1.77227 1.77593 1.78193 1.78787 1.79517 1.79845 1.80825 1.80940 1.82028 1.82510 1.83906 1.85779 1.86250 1.87627 1.88915 1.89732 1.90571 1.91465 1.91816 1.92429 1.93471 1.95173 1.95709 1.97400 1.97831 1.98132 1.99048 2.00057 2.00410 2.00872 2.01452 2.02169 2.04058 2.05640 2.06013 2.06196 2.07405 2.08430 2.09148 2.09383 2.10889 2.12413 2.13336 2.14163 2.15186 2.16193 2.17213 2.17948 2.18557 2.19548 2.19915 2.20797 2.21505 2.24216 2.24898 2.25699 2.27630 2.30914 2.32346 2.33228 2.35324 2.36146 2.37586 2.40285 2.41125 2.41495 2.42899 2.44116 2.44570 2.44654 2.46092 2.46975 2.47802 2.48130 2.49520 2.50046 2.50725 2.51817 2.52623 2.52743 2.53527 2.54388 2.54971 2.55411 2.56766 2.57202 2.57644 2.58725 2.59114 2.59799 2.60603 2.61485 2.62081 2.62364 2.64016 2.64071 2.65150 2.66732 2.67507 2.69287 2.69766 2.71356 2.71841 2.72576 2.72706 2.73192 2.74020 2.75405 2.75947 2.76437 2.77269 2.77400 2.78527 2.79431 2.80054 2.81590 2.83554 2.83880 2.85301 2.86296 2.86828 2.88375 2.88842 2.89286 2.90156 2.91224 2.92490 2.92932 2.93785 2.95409 2.95938 2.97462 2.98743 2.99058 3.00012 3.01397 3.02313 3.03457 3.04154 3.05164 3.06611 3.08052 3.09947 3.13911 3.17050 3.18731 3.20440 3.21610 3.22952 3.24620 3.25182 3.29288 3.34667 3.35532 3.37238 3.39307 3.39504 3.42168 3.44200 3.46314 3.49063 3.53118 3.55203 3.58140 3.59538 3.63849 3.70859 3.72998 3.74365 3.76069 3.76293 3.78961 3.79722 3.80250 3.81127 3.81664 3.82735 3.84471 3.85409 3.86130 3.86714 3.88506 3.93114 3.93751 3.96149 3.97847 3.99719 4.01972 4.04697 4.05959 4.07756 4.10260 4.14575 4.14797 4.19952 4.26164 4.27106 4.32484 4.37215 4.40140 4.41112 4.58809 4.84680 4.86201 4.90034 5.03398 5.11140 5.15379 5.33930 5.43066 5.84174 6.32881 6.48788 6.78585 23.61862 23.69499 23.84368 23.88202 23.90586 23.91619 23.93426 23.95341 23.96730 23.98144 23.98422 23.99218 23.99850 24.01597 24.07487 24.07983 24.10399 24.19603 35.52473 35.57888 35.66441 50.06820 66.79295 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 F O N N N 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 -0.172748 -0.400701 -0.021829 0.090684 -0.219736 0.310998 -0.607602 0.251642 0.747382 -0.592423 -0.665838 -0.563177 0.199646 -0.397459 -0.114692 -0.500937 -0.187739 -0.483832 1.336459 -0.631118 -0.332493 -0.702640 -0.257918 0.106191 0.146404 0.145565 0.150484 0.161061 0.151466 0.152597 0.156530 0.117685 0.146561 0.145660 0.148212 0.149823 0.153597 0.157801 0.303979 0.155276 0.157137 0.180176 0.166322 0.182097 0.197237 0.182904 0.201303 -0.00000 -3.25108425e-01 -1.71928688e+00 -1.88428352e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8263 -4.3700 -4.7894 6.5359 -127.2349 -137.1557 -140.9515 7.3443 10.3255 0.7280 7.8791 -2.0417 -5.8375 7.3443 10.3255 0.7280 -4.2399 -0.4032 -22.6842 -13.8982 -33.9494 -55.2322 -45.5551 -13.4827 -16.8072 -12.4664 -6435.9175 -2287.1959 -1639.5185 273.7411 322.6480 92.7479 28.1697 63.2994 52.3383 -1394.7373 -1349.8228 -706.5592 107.1291 25.9482 -0.3786 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1040.0580145 5.564E-9 3.213E-6 5.6382665,-0.90286,-4.7354065,-6.1836891,-7.1178993,0.5925573 C01 [X(C18H24F1N3O1)] -0.2821886 1.8274319 1.786905 0.000006703 -0.000002373 0.000007557 0.000000433 -0.000005071 -0.000000528 0.000001898 -0.000007011 0.000005888 0.000006466 0.000002115 0.000000187 -0.000002782 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AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;3;4;5;2;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nF0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8525,1.0897,1.8482;-.4811,-1.8561,-1.1217;.2069,-.7621,.7609;-3.8015,.7189,.6534;-4.2628,-.0462,-.3814;2.2526,1.3594,.7778;2.4612,1.9999,-.6153;1.4888,1.5295,-1.7124;2.5785,-.1293,.7354;3.0669,2.1065,1.8467;.0753,2.087,-1.4969;2.0116,1.9273,-3.098;1.5843,-1.1238,.6947;3.9142,-.5518,.6758;1.9234,-2.4776,.6007;4.2573,-1.8963,.5708;3.2556,-2.8664,.5315;-.7304,-1.1049,-.1749;-2.0696,-.5215,.0008;-3.2341,-.7879,-.7815;-2.5162,.448,.8851;-3.3885,-1.7429,-1.9164;-4.6687,1.6702,1.3298;1.2012,1.4837,1.043;3.492,1.7974,-.9293;2.3756,3.0898,-.5142;1.4338,.4349,-1.6786;4.1312,2.1431,1.5974;2.7142,3.1387,1.9319;2.966,1.6312,2.8269;-.6242,1.6793,-2.233;-.3173,1.8484,-.506;.0739,3.1786,-1.6015;1.3245,1.6058,-3.8876;2.9884,1.4757,-3.2992;2.1229,3.0155,-3.176;4.7038,.1906,.6958;1.1328,-3.2171,.5815;-.0469,-.0801,1.4604;5.3015,-2.1854,.52;3.5086,-3.918,.4546;-3.1118,-2.7564,-1.6163;-4.4251,-1.7417,-2.2597;-2.7372,-1.4659,-2.7491;-5.5205,1.142,1.76;-4.1044,2.1597,2.1217;-5.0179,2.4158,.6143; Gaussian 16 GINC-GARGANTA APULGAR Optimization penfluten CONF2 octanol EM64L-G16RevC.01 135 C1[X(C18H24FN3O)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 293.21050319999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;3;4;5;2;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nF0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8525,1.0897,1.8482;-.4811,-1.8561,-1.1217;.2069,-.7621,.7609;-3.8015,.7189,.6534;-4.2628,-.0462,-.3814;2.2526,1.3594,.7778;2.4612,1.9999,-.6153;1.4888,1.5295,-1.7125;2.5785,-.1293,.7354;3.0669,2.1065,1.8467;.0753,2.087,-1.4969;2.0116,1.9273,-3.098;1.5843,-1.1238,.6947;3.9142,-.5518,.6758;1.9234,-2.4776,.6007;4.2573,-1.8963,.5708;3.2556,-2.8664,.5315;-.7304,-1.1049,-.1749;-2.0696,-.5215,.0008;-3.2341,-.7879,-.7815;-2.5162,.448,.8851;-3.3885,-1.7429,-1.9164;-4.6687,1.6702,1.3298;1.2012,1.4837,1.043;3.492,1.7974,-.9293;2.3756,3.0898,-.5142;1.4338,.4349,-1.6786;4.1312,2.1431,1.5974;2.7142,3.1387,1.9319;2.966,1.6312,2.8269;-.6242,1.6793,-2.233;-.3173,1.8484,-.506;.0739,3.1786,-1.6015;1.3245,1.6058,-3.8876;2.9884,1.4757,-3.2992;2.1229,3.0155,-3.176;4.7038,.1906,.6958;1.1328,-3.2171,.5815;-.0469,-.0801,1.4604;5.3015,-2.1854,.52;3.5086,-3.918,.4546;-3.1118,-2.7564,-1.6163;-4.4251,-1.7417,-2.2597;-2.7372,-1.4659,-2.7491;-5.5205,1.142,1.76;-4.1044,2.1597,2.1217;-5.0179,2.4158,.6143; Optimization penfluten CONF2 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 47 19 16 14 14 14 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 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 0 2 2 2 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 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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: "/home/apulgar/almacen/pesticidas/gaussian_results/C2/penfluten/octanol/CONF2/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 2 3 3 3 4 4 4 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 14 14 15 15 16 16 17 18 19 19 20 22 22 22 23 23 23 21 18 13 18 39 5 21 23 20 7 9 10 24 8 25 26 11 12 27 13 14 28 29 30 31 32 33 34 35 36 15 16 37 17 38 17 40 41 19 20 21 22 42 43 44 45 46 47 1.3341 1.234 1.4256 1.3682 1.0093 1.3672 1.3338 1.4541 1.3298 1.5474 1.5246 1.5375 1.0915 1.5397 1.0965 1.0978 1.5347 1.5335 1.0965 1.4068 1.4022 1.0937 1.0941 1.094 1.0943 1.0922 1.0966 1.0949 1.0948 1.0967 1.3988 1.3915 1.084 1.3895 1.0827 1.395 1.0847 1.0843 1.4713 1.428 1.3861 1.4913 1.0926 1.0919 1.0928 1.0907 1.0887 1.0909 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A83 A84 A85 13 13 18 5 5 21 4 7 7 7 9 9 10 6 6 6 8 8 25 7 7 7 11 11 12 6 6 13 6 6 6 28 28 29 8 8 8 31 31 32 8 8 8 34 34 35 3 3 9 9 9 16 13 13 17 14 14 17 15 15 16 2 2 3 18 18 20 5 5 19 1 1 4 20 20 20 42 42 43 4 4 4 45 45 46 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 18 39 39 21 23 23 20 9 10 24 10 24 24 8 25 26 25 26 26 11 12 27 12 27 27 13 14 14 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 9 15 15 16 37 37 17 38 38 17 40 40 16 41 41 3 19 19 20 21 21 19 22 22 4 19 19 42 43 44 43 44 44 45 46 47 46 47 47 124.5112 116.5253 118.1005 110.0558 121.1271 128.8153 106.1926 110.5106 110.694 107.5481 112.3705 108.8962 106.614 115.4613 107.9473 108.5106 109.4634 108.6473 106.4394 111.7514 110.4427 108.3431 110.2834 108.1855 107.7008 122.6857 119.9371 117.3191 111.9102 109.9863 111.2834 107.4566 107.9672 108.0787 111.0354 112.2809 110.4535 107.405 107.8122 107.6662 111.1867 111.2945 110.8708 107.8353 107.6882 107.8041 120.1388 118.8735 120.9856 121.9512 119.1242 118.9171 120.4335 119.028 120.5385 119.8002 119.8925 120.3074 119.5055 119.9049 120.5882 122.6083 121.1263 116.265 127.0761 130.3005 102.5478 111.2192 120.4042 128.3765 120.4687 129.5448 109.9834 111.0265 109.6817 110.8442 109.1336 107.0646 109.0258 109.4177 108.8682 109.4525 109.6084 109.859 109.6169 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 18 18 39 39 13 13 39 39 21 23 5 5 23 23 5 5 5 21 21 21 4 4 9 9 9 10 10 10 24 24 24 7 7 10 10 24 24 7 7 7 9 9 9 24 24 24 6 6 6 25 25 25 26 26 26 7 7 7 12 12 12 27 27 27 7 7 7 11 11 11 27 27 27 6 6 14 14 6 6 13 13 3 3 9 9 9 9 37 37 13 13 38 38 14 14 40 40 2 2 3 3 18 18 21 21 18 18 20 20 5 5 5 19 19 19 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 20 20 13 13 13 13 18 18 18 18 5 5 21 21 21 21 23 23 23 23 23 23 20 20 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 9 15 9 15 2 19 2 19 20 20 1 19 1 19 45 46 47 45 46 47 19 22 8 25 26 8 25 26 8 25 26 13 14 13 14 13 14 28 29 30 28 29 30 28 29 30 11 12 27 11 12 27 11 12 27 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 3 15 3 15 16 37 16 37 17 38 17 38 17 40 17 40 16 41 16 41 15 41 15 41 20 21 20 21 5 22 5 22 1 4 1 4 42 43 44 42 43 44 123.8176 -56.7177 -45.3108 134.1539 5.7755 -173.9725 174.7465 -5.0015 -0.1865 179.3575 179.387 -0.0355 -0.1121 -179.5346 59.6552 179.4242 -60.7757 -120.8945 -1.1255 118.6746 0.3352 -179.555 66.7504 -56.0797 -171.05 -168.1015 69.0685 -45.9018 -51.9969 -174.8269 70.2028 -102.6481 74.5058 133.1602 -49.6859 15.2762 -167.5699 -56.2593 63.1037 -177.1567 67.8308 -172.8063 -53.0667 -172.9423 -53.5793 66.1603 71.9718 -164.8637 -47.1253 -166.0062 -42.8417 74.8966 -50.1547 73.0097 -169.2519 -175.238 -54.9785 65.2095 61.5073 -178.2333 -58.0452 -56.0475 64.2119 -175.6 -179.519 60.2403 -59.7482 -55.5052 -175.746 64.2656 62.3486 -57.8922 -177.8806 -3.2171 177.3297 179.5588 0.1056 -176.8517 2.1386 0.4523 179.4426 179.8662 -0.0576 -0.6738 179.4023 -0.4446 179.566 -179.4369 0.5736 0.6827 -179.739 -179.3946 0.1837 -0.1331 -179.7085 179.8563 0.281 4.6068 -171.6654 -175.6411 8.0866 -177.4362 2.443 -0.348 179.5312 -2.1771 177.1774 -179.1309 0.2236 -123.9001 -3.2071 117.2343 56.2305 176.9234 -62.6351 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00041 0.00081 0.00200 0.00252 0.00294 0.00332 0.00415 0.00444 0.00534 0.00634 0.00696 0.00889 0.01309 0.01591 0.01718 0.01727 0.01812 0.02108 0.02269 0.02334 0.02425 0.02605 0.02729 0.02899 0.03548 0.03828 0.03875 0.04166 0.04285 0.04333 0.04473 0.04506 0.04553 0.04562 0.04592 0.04648 0.04680 0.04818 0.04929 0.05172 0.05477 0.05518 0.05617 0.05916 0.05925 0.07154 0.07513 0.10890 0.11594 0.11784 0.11855 0.12055 0.12158 0.12184 0.12340 0.12550 0.12876 0.13133 0.13200 0.13776 0.13956 0.14081 0.14338 0.14479 0.14601 0.14871 0.16082 0.17149 0.17449 0.17804 0.17940 0.18412 0.18552 0.18667 0.18902 0.19176 0.19344 0.19378 0.20116 0.20848 0.21935 0.23037 0.23369 0.23882 0.25286 0.25643 0.26573 0.28062 0.28393 0.29329 0.30276 0.30481 0.31897 0.32012 0.32220 0.32503 0.32625 0.32645 0.32852 0.32977 0.33069 0.33104 0.33137 0.33389 0.33682 0.33768 0.33864 0.33889 0.34062 0.34087 0.34175 0.34533 0.34610 0.34954 0.35610 0.35661 0.35731 0.35931 0.36332 0.36430 0.37412 0.40209 0.40792 0.41583 0.42962 0.44968 0.45761 0.46312 0.46518 0.47284 0.48616 0.50130 0.56156 0.74159 0.83068 Angle between quadratic step and forces= 82.26 degrees. 1 2 0.00048760 0.00000019 0.00000013 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 2.52100 2.33193 2.69406 2.58544 1.90732 2.58357 2.52055 2.74778 2.51300 2.92411 2.88100 2.90542 2.06259 2.90961 2.07203 2.07462 2.90015 2.89781 2.07206 2.65848 2.64981 2.06670 2.06760 2.06745 2.06795 2.06401 2.07234 2.06911 2.06887 2.07238 2.64336 2.62964 2.04853 2.62581 2.04596 2.63609 2.04970 2.04909 2.78036 2.69851 2.61936 2.81808 2.06467 2.06344 2.06510 2.06122 2.05728 2.06141 2.17313 2.03375 2.06124 1.92084 2.11407 2.24825 1.85341 1.92877 1.93197 1.87707 1.96123 1.90060 1.86076 2.01518 1.88404 1.89387 1.91050 1.89625 1.85772 1.95043 1.92759 1.89094 1.92481 1.88819 1.87973 2.14127 2.09330 2.04760 1.95320 1.91962 1.94226 1.87547 1.88438 1.88633 1.93793 1.95967 1.92778 1.87457 1.88168 1.87913 1.94057 1.94246 1.93506 1.88208 1.87951 1.88154 2.09682 2.07473 2.11160 2.12845 2.07911 2.07549 2.10196 2.07743 2.10379 2.09091 2.09252 2.09976 2.08576 2.09274 2.10466 2.13992 2.11405 2.02921 2.21790 2.27417 1.78980 1.94114 2.10145 2.24059 2.10258 2.26098 1.91957 1.93778 1.91431 1.93460 1.90474 1.86863 1.90286 1.90970 1.90011 1.91031 1.91303 1.91740 1.91318 2.16103 -0.98991 -0.79082 2.34143 0.10080 -3.03639 3.04990 -0.08729 -0.00326 3.13038 3.13089 -0.00062 -0.00196 -3.13347 1.04118 3.13154 -1.06074 -2.11001 -0.01964 2.07126 0.00585 -3.13383 1.16501 -0.97878 -2.98539 -2.93392 1.20547 -0.80114 -0.90752 -3.05131 1.22527 -1.79155 1.30037 2.32408 -0.86718 0.26662 -2.92465 -0.98191 1.10137 -3.09197 1.18387 -3.01604 -0.92619 -3.01841 -0.93514 1.15472 1.25615 -2.87741 -0.82249 -2.89735 -0.74773 1.30719 -0.87536 1.27426 -2.95400 -3.05848 -0.95956 1.13812 1.07350 -3.11076 -1.01308 -0.97821 1.12071 -3.06480 -3.13320 1.05139 -1.04280 -0.96875 -3.06735 1.12165 1.08819 -1.01041 -3.10460 -0.05615 3.09499 3.13389 0.00184 -3.08664 0.03733 0.00789 3.13186 3.13926 -0.00101 -0.01176 3.13116 -0.00776 3.13402 -3.13176 0.01001 0.01192 -3.13704 -3.13103 0.00321 -0.00232 -3.13650 3.13909 0.00490 0.08040 -2.99613 -3.06552 0.14114 -3.09685 0.04264 -0.00607 3.13341 -0.03800 3.09233 -3.12642 0.00390 -2.16246 -0.05598 2.04612 0.98141 3.08790 -1.09319 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 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 0.00000 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 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 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650 A 650 1020 673 85 85 2020.7365193183 47 47 47 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0530336799 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 4.402054 0.000000 2.975269 2.283472 0.000000 2.315884 4.561464 4.274602 0.000000 3.474292 4.257391 4.668601 1.367168 0.000000 4.250944 4.628203 2.947201 6.089158 6.765385 0.000000 5.050268 4.876684 3.821580 6.517042 7.032349 1.547374 0.000000 4.902620 3.961199 3.607199 5.851626 6.110294 2.610269 1.539697 0.000000 4.728416 3.973854 2.454701 6.436660 6.932390 1.524562 2.524241 3.151343 0.000000 5.023425 6.091103 4.193745 7.108046 7.957627 1.537483 2.537642 3.935858 2.544083 0.000000 3.987550 3.999758 3.637616 4.639511 4.961287 3.231739 2.545051 1.534693 4.020100 4.486620 0.000000 6.332297 4.943016 5.037987 7.023242 7.116437 3.924598 2.524173 1.533457 4.387075 5.059268 2.517625 0.000000 4.247525 2.846264 1.425637 5.692464 6.042194 2.572913 3.498951 3.583739 1.406809 3.736326 4.170051 4.886382 0.000000 6.109341 4.924470 3.714246 7.819688 8.260590 2.534601 3.207741 3.989736 1.402217 3.025846 5.140150 4.899770 2.399167 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3.724826 4.131605 2.767513 4.473164 5.772671 5.855534 5.982228 4.819524 3.464759 0.000000 7.979321 6.020079 5.295146 9.555998 9.841983 4.682711 5.183921 5.772380 3.418851 5.017363 7.045142 6.389656 3.869748 2.148795 3.391685 1.084654 2.156265 6.167166 7.574372 8.746639 8.257363 9.035912 10.720329 5.527054 4.608426 6.120240 5.163193 4.611504 6.085540 5.034177 7.591383 6.992508 7.784681 7.043856 5.774048 7.128320 2.456322 4.294884 5.824256 0.000000 7.467251 4.759560 4.577623 8.658977 8.722638 5.434413 6.104362 6.200804 3.911264 6.198996 7.187164 7.002098 3.401179 3.397705 2.146836 2.158958 1.084330 5.126278 6.546620 7.535902 7.452856 7.610684 9.942900 5.903262 5.880589 7.164518 5.272796 6.199169 7.253297 6.059381 7.458742 6.986531 8.147786 7.357739 6.591857 7.948226 4.285711 2.480265 5.327503 2.494102 0.000000 5.327330 2.824176 4.543375 4.207773 3.192952 7.172750 7.394773 6.288315 6.694160 8.591669 5.799136 7.097997 5.482661 7.712241 5.508724 7.734759 6.720799 3.236678 2.948885 2.141679 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5.133676 1.090851 6.303168 8.670896 7.509463 7.127809 9.205795 7.876787 8.321966 5.287162 4.865464 5.605158 7.819796 8.961057 8.106598 9.973518 8.340416 5.626420 11.299134 10.622817 5.946486 5.088838 5.619769 1.785521 1.781166 0.000000 C18H24FN3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 293.21050319999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;3;4;5;2;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nF0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9221,-.8366,-1.9443;-.4849,1.886,1.2021;.1957,.8564,-.7191;-3.8795,-.4329,-.7743;-4.3289,.3005,.2884;2.139,-1.3579,-.8011;2.2837,-2.0771,.5613;1.3086,-1.6161,1.66;2.5335,.1094,-.6752;2.9425,-2.0886,-1.8893;-.1241,-2.0932,1.3857;1.7787,-2.1081,3.0342;1.5866,1.1474,-.6047;3.8859,.4634,-.5651;1.9867,2.4768,-.4339;4.2893,1.7827,-.3837;3.3338,2.7968,-.3161;-.7466,1.1965,.2128;-2.1072,.688,-.0215;-3.2763,.9705,.7483;-2.5777,-.213,-.9639;-3.4126,1.8735,1.9272;-4.7741,-1.3059,-1.5172;1.0895,-1.4177,-1.095;3.3151,-1.9407,.9074;2.1493,-3.155,.4024;1.306,-.5198,1.6814;3.9976,-2.189,-1.6194;2.5436,-3.0969,-2.0351;2.8876,-1.5602,-2.8457;-.8211,-1.6898,2.1266;-.4812,-1.7863,.4002;-.1794,-3.1874,1.4339;1.0888,-1.7939,3.8243;2.7706,-1.7148,3.2793;1.8367,-3.2029,3.0584;4.6399,-.3144,-.6064;1.2317,3.2517,-.3936;-.0732,.2236,-1.458;5.3444,2.0181,-.2956;3.6341,3.8297,-.1797;-3.0813,2.8862,1.6858;-4.456,1.905,2.2476;-2.7952,1.5237,2.7583;-5.5896,-.7161,-1.9379;-4.2147,-1.7815,-2.321;-5.1751,-2.0689,-.8487; 0.3833503 0.1699739 0.1565773 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= 650 RedAO= T EigKep= 1.39D-06 NBF= 650 NBsUse= 647 1.00D-06 EigRej= 8.38D-07 NBFU= 647 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= 671 671 671 671 671 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1040.05801446577 -1040.05801447 1 1.035557715584e+03 -6.465027759839e+03 2.368728193003e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323701932 LenY= 11323248330 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 47. Will process 48 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 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. 14560 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= 800000000 NMat= 141 IRICut= 352 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 4.78D-14 1.00D-09 XBig12= 2.79D+02 8.17D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 4.78D-14 1.00D-09 XBig12= 5.02D+01 1.33D+00. 141 vectors produced by pass 2 Test12= 4.78D-14 1.00D-09 XBig12= 5.07D-01 8.88D-02. 141 vectors produced by pass 3 Test12= 4.78D-14 1.00D-09 XBig12= 2.87D-03 5.95D-03. 141 vectors produced by pass 4 Test12= 4.78D-14 1.00D-09 XBig12= 7.12D-06 1.52D-04. 116 vectors produced by pass 5 Test12= 4.78D-14 1.00D-09 XBig12= 1.09D-08 5.83D-06. 41 vectors produced by pass 6 Test12= 4.78D-14 1.00D-09 XBig12= 1.32D-11 2.69D-07. 3 vectors produced by pass 7 Test12= 4.78D-14 1.00D-09 XBig12= 1.52D-14 1.19D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 865 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 325.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 387.636 22.720 321.040 -6.964 32.574 268.524 403.971 20.698 353.204 -2.744 43.160 298.941 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT58392.800S 2022-09-14T23:36:32.000 -24.73731 -19.09792 -14.40944 -14.34788 -14.34112 -10.31171 -10.29233 -10.21831 -10.21754 -10.21322 -10.19065 -10.18431 -10.17566 -10.17394 -10.17277 -10.17227 -10.17161 -10.16339 -10.16194 -10.15633 -10.15375 -10.14633 -10.14598 -1.28041 -1.07122 -1.04906 -0.94284 -0.86921 -0.85776 -0.81511 -0.81254 -0.77737 -0.75286 -0.74554 -0.73077 -0.70205 -0.67461 -0.67225 -0.64754 -0.63142 -0.62718 -0.60702 -0.58671 -0.57428 -0.56182 -0.55053 -0.53699 -0.52832 -0.50513 -0.49701 -0.47864 -0.47194 -0.46837 -0.46242 -0.45907 -0.44102 -0.43418 -0.43279 -0.42905 -0.42527 -0.42271 -0.41640 -0.41074 -0.39817 -0.39438 -0.38935 -0.38442 -0.38400 -0.37708 -0.37477 -0.36823 -0.36341 -0.35415 -0.33741 -0.33301 -0.31571 -0.31290 -0.30994 -0.30832 -0.29563 -0.27831 -0.26455 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2.17213 2.17948 2.18557 2.19548 2.19915 2.20797 2.21505 2.24216 2.24898 2.25699 2.27630 2.30914 2.32346 2.33228 2.35324 2.36146 2.37586 2.40285 2.41125 2.41495 2.42899 2.44116 2.44570 2.44654 2.46092 2.46975 2.47802 2.48130 2.49520 2.50046 2.50725 2.51817 2.52623 2.52743 2.53527 2.54388 2.54971 2.55411 2.56766 2.57202 2.57644 2.58725 2.59114 2.59799 2.60603 2.61485 2.62081 2.62364 2.64016 2.64071 2.65150 2.66732 2.67507 2.69287 2.69766 2.71356 2.71841 2.72576 2.72706 2.73192 2.74020 2.75405 2.75947 2.76437 2.77269 2.77400 2.78527 2.79431 2.80054 2.81590 2.83554 2.83880 2.85301 2.86296 2.86828 2.88375 2.88842 2.89286 2.90156 2.91224 2.92490 2.92932 2.93785 2.95409 2.95938 2.97462 2.98743 2.99058 3.00012 3.01397 3.02313 3.03457 3.04154 3.05164 3.06611 3.08052 3.09947 3.13911 3.17050 3.18731 3.20440 3.21610 3.22952 3.24620 3.25182 3.29288 3.34667 3.35532 3.37238 3.39307 3.39504 3.42168 3.44200 3.46314 3.49063 3.53118 3.55203 3.58140 3.59538 3.63849 3.70859 3.72998 3.74365 3.76069 3.76293 3.78961 3.79722 3.80250 3.81127 3.81664 3.82735 3.84471 3.85409 3.86130 3.86714 3.88506 3.93114 3.93751 3.96149 3.97847 3.99719 4.01972 4.04697 4.05959 4.07756 4.10260 4.14575 4.14797 4.19952 4.26164 4.27106 4.32484 4.37215 4.40140 4.41112 4.58809 4.84680 4.86201 4.90034 5.03398 5.11140 5.15379 5.33930 5.43066 5.84174 6.32881 6.48788 6.78585 23.61862 23.69499 23.84368 23.88202 23.90586 23.91619 23.93426 23.95341 23.96730 23.98144 23.98422 23.99218 23.99850 24.01597 24.07487 24.07983 24.10399 24.19603 35.52473 35.57888 35.66441 50.06820 66.79295 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 F O N N N 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 -0.172748 -0.400701 -0.021829 0.090684 -0.219736 0.310998 -0.607602 0.251642 0.747383 -0.592423 -0.665838 -0.563177 0.199646 -0.397459 -0.114692 -0.500937 -0.187739 -0.483832 1.336459 -0.631118 -0.332493 -0.702640 -0.257918 0.106191 0.146404 0.145565 0.150484 0.161061 0.151466 0.152597 0.156530 0.117685 0.146561 0.145660 0.148212 0.149823 0.153597 0.157801 0.303979 0.155276 0.157137 0.180176 0.166322 0.182097 0.197237 0.182904 0.201303 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 F O N N N C C C C C C C C C C C C C C C C C C -0.172748 -0.400701 0.282150 0.090684 -0.219736 0.417189 -0.315633 0.402126 0.747383 -0.127298 -0.245063 -0.119482 0.199646 -0.243862 0.043109 -0.345661 -0.030602 -0.483832 1.336459 -0.631118 -0.332493 -0.174045 0.323526 0.00000 -3.25108394e-01 -1.71928678e+00 -1.88428307e+00 3.87636009e+02 2.27200541e+01 3.21039905e+02 -6.96448393e+00 3.25740139e+01 2.68524309e+02 -8.5794 -3.6730 -0.0008 0.0001 0.0007 7.7958 15.9256 35.8475 38.1984 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.7712 35.1029 37.9320 52.1491 60.0360 71.6651 74.9830 96.6326 122.3315 133.5341 152.0079 162.4246 170.8786 173.1219 187.0426 234.7379 249.0763 254.4031 256.9653 263.0153 289.1687 292.0992 311.9307 327.6868 331.9985 377.9083 384.5342 399.9698 409.3996 451.5402 458.5478 496.2088 505.0986 537.0527 556.8852 579.4272 593.2405 597.4991 628.2231 653.9979 673.8164 687.1662 740.2271 760.0378 771.9181 780.3358 827.1194 838.2149 870.8829 892.3783 899.2358 913.4676 942.6435 946.4840 971.3843 972.8721 980.7084 1001.0191 1015.7897 1022.4970 1055.3744 1058.1467 1060.0668 1068.5469 1098.7658 1106.0840 1126.0896 1142.5571 1149.2601 1168.4128 1181.9936 1186.0589 1194.3400 1209.9926 1246.5182 1263.1823 1276.1871 1306.7883 1310.4183 1314.2287 1337.3684 1349.9235 1366.8822 1390.9250 1401.6066 1403.7765 1404.9063 1412.7104 1419.1401 1424.6216 1452.6698 1457.8755 1469.2728 1471.6936 1474.9294 1476.3483 1482.9398 1485.8374 1487.3635 1487.8724 1495.1829 1496.6863 1497.9610 1510.2829 1516.4329 1543.0681 1566.6511 1594.6689 1615.5035 1643.1634 1663.5976 2996.3869 3004.0259 3010.0169 3017.9243 3020.9300 3035.4312 3038.1045 3058.1145 3063.2015 3068.4059 3072.1173 3074.1733 3084.2020 3090.7673 3097.1300 3103.1745 3116.0893 3130.4280 3161.2003 3164.1708 3176.5714 3186.0278 3198.9905 3619.7845 4.2814 3.8027 4.3299 4.5373 5.1821 2.5313 1.5945 2.6552 3.3542 3.5980 1.1740 3.6523 2.8078 2.5304 3.6069 1.6151 2.3637 2.3080 1.3475 2.2326 2.2817 2.8523 2.5637 4.5192 2.1508 5.3425 3.0408 4.9448 2.9714 2.8981 2.5953 2.3630 1.6499 2.6612 3.7242 3.2533 3.9893 4.6566 5.1763 8.5207 6.2032 6.6950 3.5253 1.9857 1.9775 8.4611 2.4346 5.2609 2.0828 2.0670 1.9820 1.8423 1.1874 4.8660 1.5147 1.5041 1.9797 1.3120 1.6741 1.6501 2.5297 1.6330 2.1633 2.1606 2.8267 2.1094 2.5747 1.9227 1.3046 2.0301 3.3100 1.1258 1.7985 1.8136 1.6813 2.7552 2.9935 2.7855 1.6796 1.5755 3.3226 1.2787 1.3389 1.4217 1.2520 1.4013 1.4127 1.2398 1.2229 2.4226 1.2694 1.0459 1.0405 1.6618 1.6016 1.2193 1.0565 1.0712 1.0686 1.1816 1.0701 1.4219 1.5809 1.0495 3.0438 2.2666 5.1736 6.7457 5.7967 4.9464 6.1617 1.0591 1.0379 1.0570 1.0660 1.0357 1.1002 1.0354 1.0327 1.0997 1.0886 1.0980 1.1017 1.1023 1.0989 1.1009 1.0949 1.1036 1.1073 1.1043 1.0864 1.0901 1.0950 1.0956 1.0768 0.0004 0.0028 0.0037 0.0073 0.0110 0.0077 0.0053 0.0146 0.0296 0.0378 0.0160 0.0568 0.0483 0.0447 0.0743 0.0524 0.0864 0.0880 0.0524 0.0910 0.1124 0.1434 0.1470 0.2859 0.1397 0.4495 0.2649 0.4661 0.2934 0.3481 0.3215 0.3428 0.2480 0.4522 0.6805 0.6435 0.8272 0.9795 1.2036 2.1472 1.6594 1.8626 1.1381 0.6758 0.6942 3.0356 0.9813 2.1778 0.9307 0.9698 0.9443 0.9057 0.6217 2.5683 0.8421 0.8388 1.1218 0.7746 1.0177 1.0165 1.6601 1.0773 1.4323 1.4535 2.0107 1.5205 1.9236 1.4789 1.0152 1.6329 2.7246 0.9331 1.5115 1.5645 1.5392 2.5902 2.8725 2.8026 1.6993 1.6033 3.5013 1.3729 1.4738 1.6205 1.4491 1.6270 1.6428 1.4579 1.4511 2.8968 1.5783 1.3097 1.3235 2.1207 2.0528 1.5659 1.3689 1.3934 1.3928 1.5412 1.4094 1.8767 2.0901 1.4104 4.1240 3.1797 7.4815 10.1069 8.9134 7.8686 10.0473 5.6027 5.5184 5.6422 5.7205 5.5687 5.9725 5.6309 5.6904 6.0794 6.0387 6.1054 6.1342 6.1779 6.1853 6.2220 6.2121 6.3136 6.3932 6.5018 6.4086 6.4808 6.5487 6.6058 8.3132 0.4582 0.0109 1.3659 5.3770 2.8969 2.9109 0.8103 1.8409 0.4361 0.7157 4.1323 8.2161 1.9102 4.3158 0.0848 3.2318 8.6499 5.8768 2.1450 4.5868 0.3021 7.8583 2.2045 0.0964 1.7959 3.3708 2.0698 4.5944 4.0709 0.4329 0.6906 32.0472 115.0474 31.4495 29.1209 8.2323 16.3306 8.5645 23.2422 2.0546 1.4784 20.2157 2.7339 51.9496 60.1873 18.6135 2.7384 21.3470 5.3778 4.8402 2.5539 2.1138 3.4263 32.4680 5.7804 0.2891 2.9150 0.2372 6.6977 8.1486 5.7230 2.8873 4.4816 11.6908 45.4109 24.8284 75.8588 5.5221 0.0843 2.6151 44.7213 1.4969 8.3331 4.4522 3.6446 1.7804 174.3141 1.1094 14.8808 15.3664 148.7678 0.9608 8.9234 12.9682 7.5236 16.6918 77.8332 1.8578 7.8284 145.1775 91.8527 14.3389 21.0214 8.8157 107.1827 48.1897 5.6459 7.7619 6.2429 12.1816 4.5982 45.9587 17.7028 16.2431 68.4819 714.0468 36.1170 511.7337 67.2122 23.7984 541.4506 39.1633 55.8529 26.3305 45.2317 58.3783 42.3181 17.4428 37.2984 24.0044 16.6564 106.2758 78.7528 69.6007 77.5881 12.0107 73.2114 23.5761 9.6928 2.7497 0.8169 15.1657 28.1225 6.9934 96.0181 0.01 -0.14 0.10 -0.03 -0.05 0.04 -0.01 0.01 0.02 -0.03 0.01 -0.01 -0.05 0.11 -0.09 -0.02 0.01 -0.03 0.04 -0.03 -0.06 0.12 -0.05 0.01 -0.01 0.01 0.00 -0.06 0.05 -0.09 0.09 -0.00 0.07 0.18 -0.10 -0.03 -0.01 0.01 0.03 -0.01 0.00 0.01 -0.01 0.00 0.07 -0.01 -0.00 0.05 -0.01 -0.00 0.08 -0.02 -0.02 0.02 -0.02 0.00 -0.01 -0.05 0.10 -0.09 -0.01 -0.05 0.03 -0.07 0.20 -0.17 -0.02 -0.02 0.02 -0.03 0.02 0.02 0.07 -0.07 -0.11 0.01 -0.03 -0.09 0.14 -0.05 0.04 -0.05 0.06 -0.15 -0.06 0.05 -0.10 -0.12 0.08 -0.07 0.14 -0.01 0.13 0.04 0.04 0.10 0.06 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oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/penfluten/octanol/C #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 penfluten CONF2 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 47 19 16 14 14 14 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 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 0 2 2 2 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 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 673 A 650 A 650 1020 673 85 85 2020.7365193183 47 47 47 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0530336799 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 4.402054 0.000000 2.975269 2.283472 0.000000 2.315884 4.561464 4.274602 0.000000 3.474292 4.257391 4.668601 1.367168 0.000000 4.250944 4.628203 2.947201 6.089158 6.765385 0.000000 5.050268 4.876684 3.821580 6.517042 7.032349 1.547374 0.000000 4.902620 3.961199 3.607199 5.851626 6.110294 2.610269 1.539697 0.000000 4.728416 3.973854 2.454701 6.436660 6.932390 1.524562 2.524241 3.151343 0.000000 5.023425 6.091103 4.193745 7.108046 7.957627 1.537483 2.537642 3.935858 2.544083 0.000000 3.987550 3.999758 3.637616 4.639511 4.961287 3.231739 2.545051 1.534693 4.020100 4.486620 0.000000 6.332297 4.943016 5.037987 7.023242 7.116437 3.924598 2.524173 1.533457 4.387075 5.059268 2.517625 0.000000 4.247525 2.846264 1.425637 5.692464 6.042194 2.572913 3.498951 3.583739 1.406809 3.736326 4.170051 4.886382 0.000000 6.109341 4.924470 3.714246 7.819688 8.260590 2.534601 3.207741 3.989736 1.402217 3.025846 5.140150 4.899770 2.399167 0.000000 5.342172 3.022309 2.432075 6.557047 6.719034 3.855208 4.670805 4.647178 2.441711 4.886148 5.352672 5.752576 1.398804 2.770879 0.000000 6.919354 5.031697 4.210497 8.472923 8.770516 3.829031 4.451234 4.961201 2.442911 4.366662 6.134413 5.755289 2.785145 1.391548 2.405404 0.000000 6.593679 4.209091 3.711504 7.916566 8.081682 4.350177 5.062331 5.242160 2.826951 5.147332 6.226124 6.140080 2.420021 2.410755 1.389521 1.394961 0.000000 3.188739 1.234006 1.368153 3.666632 3.693443 3.984826 4.474386 3.772080 3.567823 5.368403 3.547523 5.025684 2.472741 4.754159 3.086830 5.104844 4.414758 0.000000 2.460820 2.358931 2.412083 2.228009 2.276442 4.777369 5.221647 4.450186 4.722131 6.057874 3.694353 5.679459 3.767669 6.021857 4.486668 6.499591 5.842772 1.471303 0.000000 3.514164 2.972557 3.771014 2.156753 1.329821 6.094810 6.343207 5.342535 6.043314 7.415418 4.441734 6.344783 5.050687 7.299205 5.600514 7.692773 6.939807 2.595605 1.427988 0.000000 1.334056 3.671180 2.982442 1.333819 2.213355 4.856305 5.425311 4.894557 5.129483 5.903094 3.882786 6.209242 4.395543 6.511036 5.324454 7.174586 6.665113 2.593098 1.386108 2.195561 0.000000 4.955278 3.016226 4.588801 3.582662 2.449405 6.978917 7.065459 5.876899 6.726157 8.405451 5.180932 6.635353 5.650672 7.840147 5.923843 8.041627 7.169290 3.241204 2.628141 1.491264 3.661894 0.000000 2.921747 5.998347 5.478218 1.454060 2.457383 6.950235 7.397794 6.869475 7.490876 7.765137 5.537995 8.018617 6.878186 8.889955 7.822463 9.642049 9.165803 5.047301 3.650308 3.543672 2.514897 4.881164 0.000000 3.182530 4.320867 2.472185 5.075756 5.850206 1.091478 2.145724 2.770818 2.143226 2.124807 2.843015 4.242874 2.658403 3.411572 4.050831 4.581204 4.837924 3.451838 3.975569 5.306698 3.862179 6.343061 5.879827 0.000000 6.064611 5.400968 4.494450 7.540803 7.989809 2.154584 1.096471 2.167480 2.705225 2.825359 3.475619 2.629014 3.848436 2.876400 4.803941 4.059528 4.892963 5.178946 6.097100 7.207415 6.419640 7.800634 8.468599 3.039185 0.000000 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6.533654 6.117783 2.087719 2.753020 7.837989 8.371756 7.831920 8.261992 8.641903 6.543243 8.997263 7.533085 9.646721 8.358063 10.307840 9.726091 5.633634 4.215535 3.925738 3.205186 5.136554 1.090749 6.768485 9.428078 8.444830 7.790131 9.704844 8.475072 8.567369 6.340880 5.719046 6.837036 8.886219 9.905003 9.289578 10.323552 8.040975 5.616381 11.389698 10.432280 5.691988 5.066891 5.905910 0.000000 2.508172 6.306712 5.382942 2.079263 3.340143 6.546655 7.115078 6.810466 7.198812 7.176826 5.529020 8.044012 6.721546 8.587300 7.755789 9.422047 9.053180 5.226480 3.978369 4.227817 2.642273 5.661213 1.088665 5.456195 8.194299 7.057209 6.934611 8.252283 6.891136 7.125173 5.595224 4.619974 5.688489 8.117387 8.953365 8.220579 9.137625 7.662271 4.681606 10.484100 9.883078 6.255066 5.875393 6.224056 1.780990 0.000000 3.647069 6.468836 6.117153 2.088232 2.761014 7.348706 7.590918 6.966835 8.012377 8.184088 5.523241 7.964568 7.491654 9.412439 8.492807 10.228700 9.816314 5.603688 4.206770 3.923526 3.194438 5.133676 1.090851 6.303168 8.670896 7.509463 7.127809 9.205795 7.876787 8.321966 5.287162 4.865464 5.605158 7.819796 8.961057 8.106598 9.973518 8.340416 5.626420 11.299134 10.622817 5.946486 5.088838 5.619769 1.785521 1.781166 0.000000 C18H24FN3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 293.21050319999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;3;4;5;2;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nF0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9221,-.8366,-1.9443;-.4849,1.886,1.2021;.1957,.8564,-.7191;-3.8795,-.4329,-.7743;-4.3289,.3005,.2884;2.139,-1.3579,-.8011;2.2837,-2.0771,.5613;1.3086,-1.6161,1.66;2.5335,.1094,-.6752;2.9425,-2.0886,-1.8893;-.1241,-2.0932,1.3857;1.7787,-2.1081,3.0342;1.5866,1.1474,-.6047;3.8859,.4634,-.5651;1.9867,2.4768,-.4339;4.2893,1.7827,-.3837;3.3338,2.7968,-.3161;-.7466,1.1965,.2128;-2.1072,.688,-.0215;-3.2763,.9705,.7483;-2.5777,-.213,-.9639;-3.4126,1.8735,1.9272;-4.7741,-1.3059,-1.5172;1.0895,-1.4177,-1.095;3.3151,-1.9407,.9074;2.1493,-3.155,.4024;1.306,-.5198,1.6814;3.9976,-2.189,-1.6194;2.5436,-3.0969,-2.0351;2.8876,-1.5602,-2.8457;-.8211,-1.6898,2.1266;-.4812,-1.7863,.4002;-.1794,-3.1874,1.4339;1.0888,-1.7939,3.8243;2.7706,-1.7148,3.2793;1.8367,-3.2029,3.0584;4.6399,-.3144,-.6064;1.2317,3.2517,-.3936;-.0732,.2236,-1.458;5.3444,2.0181,-.2956;3.6341,3.8297,-.1797;-3.0813,2.8862,1.6858;-4.456,1.905,2.2476;-2.7952,1.5237,2.7583;-5.5896,-.7161,-1.9379;-4.2147,-1.7815,-2.321;-5.1751,-2.0689,-.8487; 0.3833503 0.1699739 0.1565773 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= 650 RedAO= T EigKep= 1.39D-06 NBF= 650 NBsUse= 647 1.00D-06 EigRej= 8.38D-07 NBFU= 647 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= 671 671 671 671 671 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1040.05801446580 -1040.05801447 1 1.035557718568e+03 -6.465027761026e+03 2.368728191205e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323701932 LenY= 11323248330 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. PT452.300S 2022-09-14T23:37:31.000 -24.73731 -19.09792 -14.40944 -14.34788 -14.34112 -10.31171 -10.29233 -10.21831 -10.21754 -10.21322 -10.19065 -10.18431 -10.17566 -10.17394 -10.17277 -10.17227 -10.17161 -10.16339 -10.16194 -10.15633 -10.15375 -10.14633 -10.14598 -1.28041 -1.07122 -1.04907 -0.94284 -0.86921 -0.85776 -0.81511 -0.81254 -0.77737 -0.75286 -0.74554 -0.73077 -0.70205 -0.67461 -0.67225 -0.64754 -0.63142 -0.62718 -0.60702 -0.58671 -0.57428 -0.56182 -0.55053 -0.53699 -0.52832 -0.50513 -0.49701 -0.47864 -0.47194 -0.46837 -0.46242 -0.45907 -0.44102 -0.43418 -0.43279 -0.42905 -0.42527 -0.42271 -0.41640 -0.41074 -0.39817 -0.39438 -0.38935 -0.38442 -0.38400 -0.37708 -0.37477 -0.36823 -0.36341 -0.35415 -0.33741 -0.33301 -0.31571 -0.31290 -0.30994 -0.30832 -0.29563 -0.27831 -0.26455 -0.26291 -0.25050 -0.23617 -0.03328 -0.01555 -0.00680 -0.00169 0.00523 0.01208 0.01608 0.01978 0.02620 0.02947 0.03594 0.03995 0.04206 0.04581 0.04889 0.05232 0.05396 0.05761 0.06381 0.06748 0.07254 0.07347 0.07612 0.07840 0.08005 0.08401 0.08643 0.09251 0.09538 0.09843 0.09980 0.10372 0.11006 0.11166 0.11487 0.11762 0.11872 0.12378 0.12629 0.12915 0.13259 0.13441 0.13798 0.14032 0.14592 0.15077 0.15303 0.15346 0.15594 0.16215 0.16395 0.16667 0.17207 0.17420 0.17760 0.17928 0.18049 0.18316 0.18582 0.18883 0.19208 0.19616 0.19837 0.19910 0.20102 0.20283 0.20738 0.21141 0.21376 0.21593 0.21795 0.21976 0.22055 0.22454 0.22552 0.22783 0.23101 0.23456 0.23929 0.24096 0.24189 0.24496 0.24738 0.24920 0.25180 0.25449 0.25540 0.25743 0.26072 0.26531 0.26898 0.27038 0.27136 0.27253 0.27619 0.27885 0.28249 0.28706 0.29187 0.29413 0.29522 0.29899 0.30724 0.30857 0.31404 0.31626 0.32600 0.32920 0.33181 0.33610 0.33654 0.34098 0.34192 0.34394 0.35054 0.35275 0.35564 0.36103 0.36396 0.36945 0.37024 0.37557 0.37942 0.38327 0.38658 0.38903 0.40095 0.40396 0.40770 0.41174 0.42157 0.42424 0.43200 0.43571 0.44128 0.44583 0.45133 0.45847 0.46290 0.47168 0.48024 0.48519 0.49193 0.49595 0.50237 0.51548 0.51919 0.52454 0.53352 0.53857 0.54572 0.54835 0.55032 0.55693 0.56291 0.56778 0.57621 0.57971 0.58577 0.58900 0.59323 0.60119 0.60788 0.61264 0.61671 0.62200 0.62813 0.63734 0.64185 0.64850 0.65071 0.65393 0.65700 0.65970 0.66004 0.66990 0.68194 0.68597 0.69030 0.69289 0.69836 0.70078 0.70547 0.71208 0.71517 0.72108 0.72253 0.72706 0.72899 0.73475 0.73905 0.74732 0.75080 0.75518 0.76028 0.76333 0.76771 0.77284 0.77912 0.78209 0.78265 0.78840 0.80054 0.80286 0.80809 0.81626 0.81828 0.82611 0.83172 0.83660 0.83915 0.84824 0.85185 0.85832 0.86481 0.86654 0.87906 0.88873 0.89626 0.90355 0.91400 0.92148 0.93154 0.94253 0.94651 0.95112 0.96075 0.96833 0.97802 0.98181 0.99095 1.00165 1.01374 1.02889 1.03114 1.04366 1.06023 1.06160 1.06985 1.07308 1.07546 1.08309 1.09100 1.09768 1.10677 1.11231 1.12494 1.13580 1.14546 1.14826 1.15731 1.16348 1.17922 1.18345 1.19766 1.20261 1.23157 1.24083 1.25328 1.26481 1.27396 1.28330 1.29966 1.31416 1.32386 1.32836 1.33493 1.35253 1.35699 1.37639 1.39876 1.41642 1.42249 1.43925 1.44283 1.44428 1.46698 1.46966 1.47744 1.47792 1.48581 1.48890 1.49140 1.49705 1.50665 1.51405 1.52042 1.52380 1.53151 1.54456 1.55075 1.55740 1.56246 1.56510 1.56616 1.57373 1.57924 1.58090 1.58800 1.59422 1.59635 1.60227 1.61370 1.62048 1.62416 1.62977 1.63426 1.63701 1.64099 1.65481 1.66047 1.66855 1.67127 1.67939 1.68656 1.69109 1.70030 1.70569 1.71138 1.72181 1.73493 1.73906 1.73945 1.75472 1.75789 1.77227 1.77593 1.78193 1.78787 1.79517 1.79845 1.80825 1.80940 1.82028 1.82510 1.83906 1.85779 1.86250 1.87627 1.88915 1.89732 1.90571 1.91465 1.91816 1.92429 1.93471 1.95173 1.95709 1.97400 1.97831 1.98132 1.99048 2.00057 2.00410 2.00872 2.01452 2.02169 2.04058 2.05640 2.06013 2.06196 2.07405 2.08430 2.09148 2.09383 2.10889 2.12413 2.13336 2.14163 2.15186 2.16193 2.17213 2.17948 2.18557 2.19548 2.19915 2.20797 2.21505 2.24216 2.24898 2.25699 2.27630 2.30914 2.32346 2.33228 2.35324 2.36146 2.37586 2.40285 2.41125 2.41495 2.42899 2.44116 2.44570 2.44654 2.46092 2.46975 2.47802 2.48130 2.49520 2.50046 2.50725 2.51817 2.52623 2.52743 2.53527 2.54388 2.54971 2.55411 2.56766 2.57202 2.57644 2.58725 2.59114 2.59799 2.60603 2.61485 2.62081 2.62364 2.64016 2.64071 2.65150 2.66732 2.67507 2.69287 2.69766 2.71356 2.71841 2.72576 2.72706 2.73192 2.74020 2.75405 2.75947 2.76437 2.77269 2.77400 2.78527 2.79431 2.80054 2.81590 2.83554 2.83880 2.85301 2.86296 2.86828 2.88375 2.88842 2.89286 2.90156 2.91224 2.92490 2.92932 2.93785 2.95409 2.95938 2.97462 2.98743 2.99058 3.00012 3.01397 3.02313 3.03457 3.04154 3.05164 3.06611 3.08052 3.09947 3.13911 3.17050 3.18731 3.20440 3.21610 3.22952 3.24620 3.25182 3.29288 3.34667 3.35532 3.37238 3.39307 3.39504 3.42168 3.44200 3.46314 3.49063 3.53118 3.55203 3.58140 3.59538 3.63849 3.70859 3.72998 3.74365 3.76069 3.76293 3.78961 3.79722 3.80250 3.81127 3.81664 3.82735 3.84471 3.85409 3.86130 3.86714 3.88506 3.93114 3.93751 3.96149 3.97847 3.99719 4.01972 4.04697 4.05959 4.07756 4.10260 4.14575 4.14797 4.19952 4.26164 4.27106 4.32484 4.37215 4.40140 4.41112 4.58809 4.84680 4.86201 4.90034 5.03398 5.11140 5.15379 5.33930 5.43066 5.84174 6.32881 6.48788 6.78585 23.61862 23.69499 23.84368 23.88202 23.90586 23.91619 23.93426 23.95341 23.96730 23.98144 23.98422 23.99218 23.99850 24.01597 24.07487 24.07983 24.10399 24.19603 35.52473 35.57888 35.66441 50.06820 66.79295 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 F O N N N 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 -0.172748 -0.400701 -0.021829 0.090684 -0.219736 0.310998 -0.607602 0.251642 0.747382 -0.592423 -0.665838 -0.563177 0.199646 -0.397460 -0.114691 -0.500937 -0.187739 -0.483832 1.336460 -0.631118 -0.332493 -0.702640 -0.257918 0.106191 0.146404 0.145565 0.150484 0.161061 0.151466 0.152597 0.156530 0.117685 0.146561 0.145660 0.148212 0.149823 0.153597 0.157801 0.303979 0.155276 0.157137 0.180176 0.166322 0.182097 0.197237 0.182904 0.201303 0.00000 -0.8263 -4.3700 -4.7894 6.5359 -127.2349 -137.1557 -140.9515 7.3443 10.3255 0.7280 7.8791 -2.0417 -5.8375 7.3443 10.3255 0.7280 -4.2399 -0.4032 -22.6842 -13.8981 -33.9494 -55.2322 -45.5551 -13.4827 -16.8072 -12.4664 -6435.9176 -2287.1959 -1639.5185 273.7411 322.6480 92.7479 28.1697 63.2994 52.3383 -1394.7372 -1349.8228 -706.5592 107.1291 25.9482 -0.3786 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA APULGAR 2022-09-14T00:00:00.000 0 Wavefunction penfluten CONF2 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1040.0580145 RMSD=6.446e-09 Dipole=-0.2821888,1.8274318,1.786906 Quadrupole=5.6382628,-0.9028572,-4.7354055,-6.1836911,-7.1179018,0.5925538 PG=C01 [X(C18H24F1N3O1)] 0 -1.8525049578 1.089660727 1.8481539947 0 -0.4810546229 -1.8560636691 -1.1216794629 0 0.206910685 -0.7620768783 0.7609099452 0 -3.8014865199 0.7189452233 0.6534315688 0 -4.2628237415 -0.046210509 -0.3813891881 0 2.2526168438 1.3594305951 0.7777689421 0 2.4612001368 1.9999385665 -0.6152881836 0 1.4888068357 1.5294544794 -1.7124496422 0 2.5785113162 -0.1292900429 0.7354220731 0 3.0669231276 2.106528093 1.8466956305 0 0.0753121441 2.0869966399 -1.4969018873 0 2.0116222307 1.927316364 -3.0980400983 0 1.584309266 -1.1237825736 0.6947063251 0 3.9142233042 -0.551816381 0.6757848306 0 1.9233815314 -2.4776118393 0.6007366949 0 4.2572972492 -1.8963152724 0.5707664008 0 3.2556137141 -2.8663699036 0.5315107777 0 -0.7303897656 -1.1048906942 -0.1749266525 0 -2.0696119319 -0.5215170251 0.0008304428 0 -3.2341226895 -0.7878789598 -0.7815469136 0 -2.5161854778 0.4480000999 0.8850833686 0 -3.3884895226 -1.7429021917 -1.9164340437 0 -4.668690855 1.6701617114 1.3297707497 0 1.2011789975 1.4837061743 1.0430191617 0 3.4920300551 1.7974365482 -0.929344961 0 2.3756231801 3.0897603146 -0.5141695819 0 1.4337772193 0.4348743164 -1.6785542522 0 4.131158296 2.143064585 1.597412775 0 2.7141557241 3.1387121665 1.9319093392 0 2.9660364565 1.6312406599 2.8269345439 0 -0.6242425986 1.6792764259 -2.2330409809 0 -0.3173036039 1.8484342441 -0.5059944722 0 0.073878662 3.1786336343 -1.6014806919 0 1.3245147372 1.60578255 -3.8875717844 0 2.9884269472 1.4756707791 -3.2991755049 0 2.1229085755 3.0155233237 -3.175968495 0 4.7038483213 0.1906282428 0.6958057129 0 1.1328157176 -3.2170857442 0.581527942 0 -0.0469336292 -0.0801476945 1.4603720443 0 5.3014889259 -2.1853841393 0.5199941236 0 3.5086043504 -3.9179632403 0.4545826288 0 -3.1117830744 -2.7563635208 -1.6163462913 0 -4.4250646378 -1.7417119315 -2.2596791101 0 -2.7371834126 -1.4659056474 -2.7490793558 0 -5.5205438956 1.1419639572 1.7599885206 0 -4.1044344129 2.1596584633 2.1217303046 0 -5.0179222465 2.4158426287 0.6142615151 Gaussian 16 14-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C18H24FN3O)] 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 0 293.21050319999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;3;4;5;2;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nF0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8525,1.0897,1.8482;-.4811,-1.8561,-1.1217;.2069,-.7621,.7609;-3.8015,.7189,.6534;-4.2628,-.0462,-.3814;2.2526,1.3594,.7778;2.4612,1.9999,-.6153;1.4888,1.5295,-1.7125;2.5785,-.1293,.7354;3.0669,2.1065,1.8467;.0753,2.087,-1.4969;2.0116,1.9273,-3.098;1.5843,-1.1238,.6947;3.9142,-.5518,.6758;1.9234,-2.4776,.6007;4.2573,-1.8963,.5708;3.2556,-2.8664,.5315;-.7304,-1.1049,-.1749;-2.0696,-.5215,.0008;-3.2341,-.7879,-.7815;-2.5162,.448,.8851;-3.3885,-1.7429,-1.9164;-4.6687,1.6702,1.3298;1.2012,1.4837,1.043;3.492,1.7974,-.9293;2.3756,3.0898,-.5142;1.4338,.4349,-1.6786;4.1312,2.1431,1.5974;2.7142,3.1387,1.9319;2.966,1.6312,2.8269;-.6242,1.6793,-2.233;-.3173,1.8484,-.506;.0739,3.1786,-1.6015;1.3245,1.6058,-3.8876;2.9884,1.4757,-3.2992;2.1229,3.0155,-3.176;4.7038,.1906,.6958;1.1328,-3.2171,.5815;-.0469,-.0801,1.4604;5.3015,-2.1854,.52;3.5086,-3.918,.4546;-3.1118,-2.7564,-1.6163;-4.4251,-1.7417,-2.2597;-2.7372,-1.4659,-2.7491;-5.5205,1.142,1.76;-4.1044,2.1597,2.1217;-5.0179,2.4158,.6143; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/penfluten/octanol/C #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 penfluten CONF2 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 47 19 16 14 14 14 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 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 0 2 2 2 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 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 673 A 650 A 650 1020 673 85 85 2020.7365193183 47 47 47 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0530336799 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 4.402054 0.000000 2.975269 2.283472 0.000000 2.315884 4.561464 4.274602 0.000000 3.474292 4.257391 4.668601 1.367168 0.000000 4.250944 4.628203 2.947201 6.089158 6.765385 0.000000 5.050268 4.876684 3.821580 6.517042 7.032349 1.547374 0.000000 4.902620 3.961199 3.607199 5.851626 6.110294 2.610269 1.539697 0.000000 4.728416 3.973854 2.454701 6.436660 6.932390 1.524562 2.524241 3.151343 0.000000 5.023425 6.091103 4.193745 7.108046 7.957627 1.537483 2.537642 3.935858 2.544083 0.000000 3.987550 3.999758 3.637616 4.639511 4.961287 3.231739 2.545051 1.534693 4.020100 4.486620 0.000000 6.332297 4.943016 5.037987 7.023242 7.116437 3.924598 2.524173 1.533457 4.387075 5.059268 2.517625 0.000000 4.247525 2.846264 1.425637 5.692464 6.042194 2.572913 3.498951 3.583739 1.406809 3.736326 4.170051 4.886382 0.000000 6.109341 4.924470 3.714246 7.819688 8.260590 2.534601 3.207741 3.989736 1.402217 3.025846 5.140150 4.899770 2.399167 0.000000 5.342172 3.022309 2.432075 6.557047 6.719034 3.855208 4.670805 4.647178 2.441711 4.886148 5.352672 5.752576 1.398804 2.770879 0.000000 6.919354 5.031697 4.210497 8.472923 8.770516 3.829031 4.451234 4.961201 2.442911 4.366662 6.134413 5.755289 2.785145 1.391548 2.405404 0.000000 6.593679 4.209091 3.711504 7.916566 8.081682 4.350177 5.062331 5.242160 2.826951 5.147332 6.226124 6.140080 2.420021 2.410755 1.389521 1.394961 0.000000 3.188739 1.234006 1.368153 3.666632 3.693443 3.984826 4.474386 3.772080 3.567823 5.368403 3.547523 5.025684 2.472741 4.754159 3.086830 5.104844 4.414758 0.000000 2.460820 2.358931 2.412083 2.228009 2.276442 4.777369 5.221647 4.450186 4.722131 6.057874 3.694353 5.679459 3.767669 6.021857 4.486668 6.499591 5.842772 1.471303 0.000000 3.514164 2.972557 3.771014 2.156753 1.329821 6.094810 6.343207 5.342535 6.043314 7.415418 4.441734 6.344783 5.050687 7.299205 5.600514 7.692773 6.939807 2.595605 1.427988 0.000000 1.334056 3.671180 2.982442 1.333819 2.213355 4.856305 5.425311 4.894557 5.129483 5.903094 3.882786 6.209242 4.395543 6.511036 5.324454 7.174586 6.665113 2.593098 1.386108 2.195561 0.000000 4.955278 3.016226 4.588801 3.582662 2.449405 6.978917 7.065459 5.876899 6.726157 8.405451 5.180932 6.635353 5.650672 7.840147 5.923843 8.041627 7.169290 3.241204 2.628141 1.491264 3.661894 0.000000 2.921747 5.998347 5.478218 1.454060 2.457383 6.950235 7.397794 6.869475 7.490876 7.765137 5.537995 8.018617 6.878186 8.889955 7.822463 9.642049 9.165803 5.047301 3.650308 3.543672 2.514897 4.881164 0.000000 3.182530 4.320867 2.472185 5.075756 5.850206 1.091478 2.145724 2.770818 2.143226 2.124807 2.843015 4.242874 2.658403 3.411572 4.050831 4.581204 4.837924 3.451838 3.975569 5.306698 3.862179 6.343061 5.879827 0.000000 6.064611 5.400968 4.494450 7.540803 7.989809 2.154584 1.096471 2.167480 2.705225 2.825359 3.475619 2.629014 3.848436 2.876400 4.803941 4.059528 4.892963 5.178946 6.097100 7.207415 6.419640 7.800634 8.468599 3.039185 0.000000 5.240042 5.743766 4.600629 6.718686 7.343087 2.162932 1.097843 2.157979 3.459036 2.649212 2.694945 2.856599 4.454380 4.128482 5.695891 5.438633 6.110918 5.230440 5.750362 6.824722 5.732940 7.651534 7.418742 2.526572 1.757508 0.000000 4.864778 3.037283 2.981422 5.738191 5.862196 2.749332 2.153035 1.096487 2.730564 4.229536 2.146610 2.139212 2.843314 3.559366 3.730611 4.297226 4.370548 3.052113 4.001094 4.908058 4.708993 5.296561 6.914917 2.925938 2.579592 3.048161 0.000000 6.080852 6.682739 4.953716 8.114559 8.897613 2.194269 2.775841 4.279454 2.883979 1.093651 5.101746 5.156186 4.239529 2.856369 5.217115 4.169713 5.195879 6.109423 6.935317 8.276306 6.896944 9.164767 8.816610 3.053995 2.629154 2.904637 4.574466 0.000000 5.005998 6.669450 4.782643 7.067062 8.010825 2.170461 2.801608 4.168038 3.482789 1.094125 4.452679 5.221247 4.579966 4.078972 5.825842 5.439255 6.189936 5.857629 6.325407 7.626466 5.974299 8.711038 7.551532 2.412109 3.254364 2.469879 4.688876 1.763831 0.000000 4.946682 6.295656 4.196332 7.166294 8.084776 2.186762 3.498528 4.774785 2.761172 1.094050 5.221069 6.008651 3.747762 3.208152 4.788085 4.381929 5.057799 5.491917 6.162709 7.570684 5.935116 8.617679 7.780236 2.513731 3.796568 3.693081 4.906989 1.769519 1.771153 0.000000 4.302607 3.708673 3.951552 4.398731 4.432290 4.176553 3.498558 2.181385 4.726555 5.518288 1.094310 2.785234 4.615901 5.834099 5.639185 6.669005 6.584750 3.463912 3.452936 3.873650 3.849440 4.410511 5.389923 3.755394 4.319408 3.734057 2.468084 6.123832 5.533685 6.204495 0.000000 2.911116 3.758881 2.948663 3.841815 4.378622 2.914046 2.784777 2.195294 3.719980 4.129740 1.092226 3.485516 3.727182 5.006358 4.996018 6.009121 6.005958 3.000396 2.990673 3.941308 2.954893 4.931452 4.726139 2.199604 3.833125 2.965268 2.537584 4.929497 4.098529 4.683579 1.762247 0.000000 4.469311 5.087862 4.596497 5.114015 5.540328 3.703678 2.839226 2.175805 4.762002 4.690165 1.096636 2.749606 5.105356 5.818113 6.345355 6.926381 7.156477 4.585901 4.566516 5.229568 4.510853 6.025670 5.775785 3.337209 3.747430 2.547189 3.063247 5.269425 4.411066 5.510886 1.770399 1.767072 0.000000 6.577111 4.784832 5.335183 6.905294 6.800055 4.763136 3.486438 2.182653 5.094611 6.014030 2.739959 1.094925 5.339971 5.673275 6.097349 6.382999 6.577050 5.035287 5.582577 6.013167 6.234555 6.108313 7.946277 4.933644 3.672323 3.832344 2.502543 6.184737 6.176353 6.912296 2.557446 3.766897 3.043709 0.000000 7.076625 5.280080 5.406352 7.892950 7.963054 4.144443 2.784973 2.183908 4.361411 5.184991 3.479676 1.094800 4.967876 4.557204 5.654386 5.287416 5.796453 5.499984 6.361018 7.083942 6.990342 7.275730 8.949661 4.695634 2.444023 3.276747 2.475198 5.072260 5.495924 6.128126 3.772198 4.343808 3.778471 1.769673 0.000000 6.689893 5.893478 5.782761 7.418695 7.613243 4.288532 2.775417 2.179994 5.039484 5.190818 2.806079 1.096655 5.692633 5.547137 6.669171 6.536038 7.044508 5.841693 6.338764 6.992632 6.678736 7.389489 8.260600 4.582129 2.899232 2.674799 3.062173 5.251611 5.143458 6.217873 3.197109 3.800723 2.589235 1.769514 1.770720 0.000000 6.717286 5.863055 4.597209 8.521833 9.034249 2.716864 3.165761 4.234223 2.149645 2.770333 5.461458 4.965625 3.385144 1.084035 3.854807 2.137844 3.386682 5.653980 6.846160 8.133353 7.227099 8.720566 9.509754 3.749840 2.586784 3.910197 4.048531 2.225506 3.765372 3.104362 6.259614 5.422602 5.970119 5.867700 4.533639 5.443521 0.000000 5.391154 2.712540 2.629933 6.312278 6.332028 4.715609 5.514918 5.283816 3.412946 5.803644 5.794090 6.385640 2.144429 3.853411 1.082675 3.392187 2.152156 2.916355 4.225972 5.179688 5.180754 5.371707 7.622502 4.723885 5.744046 6.520846 4.305271 6.225214 6.687326 5.648789 5.914678 5.380060 6.840475 6.577968 6.365934 7.344691 4.937393 0.000000 2.186073 3.163752 1.009312 3.922546 4.600757 2.797546 3.863400 3.875063 2.724138 3.824513 3.668369 5.389498 2.082396 4.065564 3.220085 4.755656 4.419574 2.047294 2.533041 3.960462 2.589807 5.033246 4.943812 2.043920 4.664797 4.451507 3.508648 4.734755 4.266969 3.724826 4.131605 2.767513 4.473164 5.772671 5.855534 5.982228 4.819524 3.464759 0.000000 7.979321 6.020079 5.295146 9.555998 9.841983 4.682711 5.183921 5.772380 3.418851 5.017363 7.045142 6.389656 3.869748 2.148795 3.391685 1.084654 2.156265 6.167166 7.574372 8.746639 8.257363 9.035912 10.720329 5.527054 4.608426 6.120240 5.163193 4.611504 6.085540 5.034177 7.591383 6.992508 7.784681 7.043856 5.774048 7.128320 2.456322 4.294884 5.824256 0.000000 7.467251 4.759560 4.577623 8.658977 8.722638 5.434413 6.104362 6.200804 3.911264 6.198996 7.187164 7.002098 3.401179 3.397705 2.146836 2.158958 1.084330 5.126278 6.546620 7.535902 7.452856 7.610684 9.942900 5.903262 5.880589 7.164518 5.272796 6.199169 7.253297 6.059381 7.458742 6.986531 8.147786 7.357739 6.591857 7.948226 4.285711 2.480265 5.327503 2.494102 0.000000 5.327330 2.824176 4.543375 4.207773 3.192952 7.172750 7.394773 6.288315 6.694160 8.591669 5.799136 7.097997 5.482661 7.712241 5.508724 7.734759 6.720799 3.236678 2.948885 2.141679 4.108507 1.092576 5.540550 6.606970 8.051050 8.093428 5.554276 9.316268 9.015742 8.713995 5.122799 5.499651 6.735937 6.623256 7.612791 7.946641 8.666885 4.802034 5.101140 8.699029 7.033320 0.000000 5.613290 4.106499 5.615945 3.863923 2.535551 7.964584 8.007784 6.780403 7.785924 9.370227 5.957703 7.456243 6.724790 8.920567 7.001878 9.133386 8.249146 4.289797 3.485246 2.124386 4.281143 1.091928 4.958264 7.277758 8.773582 8.522868 6.277042 10.157637 9.610225 9.585344 5.113719 5.730468 6.699516 6.849337 8.148126 8.145356 9.788048 6.413986 5.980603 10.125674 8.662932 1.779917 0.000000 5.333679 2.809052 4.634985 4.181315 3.154215 6.731960 6.602146 5.282592 6.494991 8.220163 4.701191 5.846955 5.536425 7.537006 5.828008 7.754314 6.974037 3.283872 2.983207 2.139592 4.113273 1.092806 5.495694 6.212159 7.263879 7.203451 4.707006 8.893300 8.534123 8.556341 3.824001 4.676761 5.548946 5.218125 6.460502 6.624646 8.365422 5.397821 5.184327 8.707740 7.435449 1.757467 1.778911 0.000000 3.669471 6.533654 6.117783 2.087719 2.753020 7.837989 8.371756 7.831920 8.261992 8.641903 6.543243 8.997263 7.533085 9.646721 8.358063 10.307840 9.726091 5.633634 4.215535 3.925738 3.205186 5.136554 1.090749 6.768485 9.428078 8.444830 7.790131 9.704844 8.475072 8.567369 6.340880 5.719046 6.837036 8.886219 9.905003 9.289578 10.323552 8.040975 5.616381 11.389698 10.432280 5.691988 5.066891 5.905910 0.000000 2.508172 6.306712 5.382942 2.079263 3.340143 6.546655 7.115078 6.810466 7.198812 7.176826 5.529020 8.044012 6.721546 8.587300 7.755789 9.422047 9.053180 5.226480 3.978369 4.227817 2.642273 5.661213 1.088665 5.456195 8.194299 7.057209 6.934611 8.252283 6.891136 7.125173 5.595224 4.619974 5.688489 8.117387 8.953365 8.220579 9.137625 7.662271 4.681606 10.484100 9.883078 6.255066 5.875393 6.224056 1.780990 0.000000 3.647069 6.468836 6.117153 2.088232 2.761014 7.348706 7.590918 6.966835 8.012377 8.184088 5.523241 7.964568 7.491654 9.412439 8.492807 10.228700 9.816314 5.603688 4.206770 3.923526 3.194438 5.133676 1.090851 6.303168 8.670896 7.509463 7.127809 9.205795 7.876787 8.321966 5.287162 4.865464 5.605158 7.819796 8.961057 8.106598 9.973518 8.340416 5.626420 11.299134 10.622817 5.946486 5.088838 5.619769 1.785521 1.781166 0.000000 C18H24FN3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 293.21050319999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;3;4;5;2;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nF0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9221,-.8366,-1.9443;-.4849,1.886,1.2021;.1957,.8564,-.7191;-3.8795,-.4329,-.7743;-4.3289,.3005,.2884;2.139,-1.3579,-.8011;2.2837,-2.0771,.5613;1.3086,-1.6161,1.66;2.5335,.1094,-.6752;2.9425,-2.0886,-1.8893;-.1241,-2.0932,1.3857;1.7787,-2.1081,3.0342;1.5866,1.1474,-.6047;3.8859,.4634,-.5651;1.9867,2.4768,-.4339;4.2893,1.7827,-.3837;3.3338,2.7968,-.3161;-.7466,1.1965,.2128;-2.1072,.688,-.0215;-3.2763,.9705,.7483;-2.5777,-.213,-.9639;-3.4126,1.8735,1.9272;-4.7741,-1.3059,-1.5172;1.0895,-1.4177,-1.095;3.3151,-1.9407,.9074;2.1493,-3.155,.4024;1.306,-.5198,1.6814;3.9976,-2.189,-1.6194;2.5436,-3.0969,-2.0351;2.8876,-1.5602,-2.8457;-.8211,-1.6898,2.1266;-.4812,-1.7863,.4002;-.1794,-3.1874,1.4339;1.0888,-1.7939,3.8243;2.7706,-1.7148,3.2793;1.8367,-3.2029,3.0584;4.6399,-.3144,-.6064;1.2317,3.2517,-.3936;-.0732,.2236,-1.458;5.3444,2.0181,-.2956;3.6341,3.8297,-.1797;-3.0813,2.8862,1.6858;-4.456,1.905,2.2476;-2.7952,1.5237,2.7583;-5.5896,-.7161,-1.9379;-4.2147,-1.7815,-2.321;-5.1751,-2.0689,-.8487; 0.3833503 0.1699739 0.1565773 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= 650 RedAO= T EigKep= 1.39D-06 NBF= 650 NBsUse= 647 1.00D-06 EigRej= 8.38D-07 NBFU= 647 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= 671 671 671 671 671 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1040.05801446581 -1040.05801447 1 1.035557718568e+03 -6.465027761026e+03 2.368728191205e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323701932 LenY= 11323248330 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 4.8369 256.33 0.4086 0.000 85 86 0.67926 85 87 0.12366 -1039.88026160 2 Singlet-A 4.9635 249.79 0.0429 0.000 81 86 0.12232 84 86 0.48359 84 88 0.12179 85 86 0.15250 85 87 -0.44560 3 Singlet-A 5.1895 238.92 0.0145 0.000 81 86 0.55423 81 88 -0.10324 82 86 -0.10962 84 86 0.17179 84 88 -0.15184 85 87 0.29001 4 Singlet-A 5.5477 223.49 0.0603 0.000 81 86 -0.27028 82 86 0.16219 84 86 0.37806 84 88 -0.12336 85 87 0.25745 85 88 0.36771 5 Singlet-A 5.5594 223.02 0.0463 0.000 82 86 0.15298 82 90 0.10799 83 86 0.61540 84 86 -0.14040 85 87 -0.11393 85 88 0.11866 6 Singlet-A 5.6158 220.78 0.0455 0.000 81 86 0.18760 83 86 -0.20969 84 86 -0.21958 84 87 0.16724 84 88 0.11677 85 87 -0.16354 85 88 0.51025 85 89 0.12348 7 Singlet-A 5.6983 217.58 0.2068 0.000 81 86 0.15256 82 86 0.60087 83 86 -0.17318 84 87 -0.16917 85 89 -0.15974 8 Singlet-A 5.7675 214.97 0.0192 0.000 82 86 0.11030 84 87 -0.21729 85 89 0.62970 9 Singlet-A 5.9943 206.84 0.1095 0.000 82 86 -0.14376 84 87 -0.28235 85 88 0.16654 85 89 -0.13936 85 90 0.57809 10 Singlet-A 6.0445 205.12 0.1575 0.000 80 86 0.11602 80 87 0.18461 82 87 0.18211 84 88 0.56219 85 87 0.23628 PT23306.800S 2022-09-15T00:26:11.000 -24.73731 -19.09792 -14.40944 -14.34788 -14.34112 -10.31171 -10.29233 -10.21831 -10.21754 -10.21322 -10.19065 -10.18431 -10.17566 -10.17394 -10.17277 -10.17227 -10.17161 -10.16339 -10.16194 -10.15633 -10.15375 -10.14633 -10.14598 -1.28041 -1.07122 -1.04907 -0.94284 -0.86921 -0.85776 -0.81511 -0.81254 -0.77737 -0.75286 -0.74554 -0.73077 -0.70205 -0.67461 -0.67225 -0.64754 -0.63142 -0.62718 -0.60702 -0.58671 -0.57428 -0.56182 -0.55053 -0.53699 -0.52832 -0.50513 -0.49701 -0.47864 -0.47194 -0.46837 -0.46242 -0.45907 -0.44102 -0.43418 -0.43279 -0.42905 -0.42527 -0.42271 -0.41640 -0.41074 -0.39817 -0.39438 -0.38935 -0.38442 -0.38400 -0.37708 -0.37477 -0.36823 -0.36341 -0.35415 -0.33741 -0.33301 -0.31571 -0.31290 -0.30994 -0.30832 -0.29563 -0.27831 -0.26455 -0.26291 -0.25050 -0.23617 -0.03328 -0.01555 -0.00680 -0.00169 0.00523 0.01208 0.01608 0.01978 0.02620 0.02947 0.03594 0.03995 0.04206 0.04581 0.04889 0.05232 0.05396 0.05761 0.06381 0.06748 0.07254 0.07347 0.07612 0.07840 0.08005 0.08401 0.08643 0.09251 0.09538 0.09843 0.09980 0.10372 0.11006 0.11166 0.11487 0.11762 0.11872 0.12378 0.12629 0.12915 0.13259 0.13441 0.13798 0.14032 0.14592 0.15077 0.15303 0.15346 0.15594 0.16215 0.16395 0.16667 0.17207 0.17420 0.17760 0.17928 0.18049 0.18316 0.18582 0.18883 0.19208 0.19616 0.19837 0.19910 0.20102 0.20283 0.20738 0.21141 0.21376 0.21593 0.21795 0.21976 0.22055 0.22454 0.22552 0.22783 0.23101 0.23456 0.23929 0.24096 0.24189 0.24496 0.24738 0.24920 0.25180 0.25449 0.25540 0.25743 0.26072 0.26531 0.26898 0.27038 0.27136 0.27253 0.27619 0.27885 0.28249 0.28706 0.29187 0.29413 0.29522 0.29899 0.30724 0.30857 0.31404 0.31626 0.32600 0.32920 0.33181 0.33610 0.33654 0.34098 0.34192 0.34394 0.35054 0.35275 0.35564 0.36103 0.36396 0.36945 0.37024 0.37557 0.37942 0.38327 0.38658 0.38903 0.40095 0.40396 0.40770 0.41174 0.42157 0.42424 0.43200 0.43571 0.44128 0.44583 0.45133 0.45847 0.46290 0.47168 0.48024 0.48519 0.49193 0.49595 0.50237 0.51548 0.51919 0.52454 0.53352 0.53857 0.54572 0.54835 0.55032 0.55693 0.56291 0.56778 0.57621 0.57971 0.58577 0.58900 0.59323 0.60119 0.60788 0.61264 0.61671 0.62200 0.62813 0.63734 0.64185 0.64850 0.65071 0.65393 0.65700 0.65970 0.66004 0.66990 0.68194 0.68597 0.69030 0.69289 0.69836 0.70078 0.70547 0.71208 0.71517 0.72108 0.72253 0.72706 0.72899 0.73475 0.73905 0.74732 0.75080 0.75518 0.76028 0.76333 0.76771 0.77284 0.77912 0.78209 0.78265 0.78840 0.80054 0.80286 0.80809 0.81626 0.81828 0.82611 0.83172 0.83660 0.83915 0.84824 0.85185 0.85832 0.86481 0.86654 0.87906 0.88873 0.89626 0.90355 0.91400 0.92148 0.93154 0.94253 0.94651 0.95112 0.96075 0.96833 0.97802 0.98181 0.99095 1.00165 1.01374 1.02889 1.03114 1.04366 1.06023 1.06160 1.06985 1.07308 1.07546 1.08309 1.09100 1.09768 1.10677 1.11231 1.12494 1.13580 1.14546 1.14826 1.15731 1.16348 1.17922 1.18345 1.19766 1.20261 1.23157 1.24083 1.25328 1.26481 1.27396 1.28330 1.29966 1.31416 1.32386 1.32836 1.33493 1.35253 1.35699 1.37639 1.39876 1.41642 1.42249 1.43925 1.44283 1.44428 1.46698 1.46966 1.47744 1.47792 1.48581 1.48890 1.49140 1.49705 1.50665 1.51405 1.52042 1.52380 1.53151 1.54456 1.55075 1.55740 1.56246 1.56510 1.56616 1.57373 1.57924 1.58090 1.58800 1.59422 1.59635 1.60227 1.61370 1.62048 1.62416 1.62977 1.63426 1.63701 1.64099 1.65481 1.66047 1.66855 1.67127 1.67939 1.68656 1.69109 1.70030 1.70569 1.71138 1.72181 1.73493 1.73906 1.73945 1.75472 1.75789 1.77227 1.77593 1.78193 1.78787 1.79517 1.79845 1.80825 1.80940 1.82028 1.82510 1.83906 1.85779 1.86250 1.87627 1.88915 1.89732 1.90571 1.91465 1.91816 1.92429 1.93471 1.95173 1.95709 1.97400 1.97831 1.98132 1.99048 2.00057 2.00410 2.00872 2.01452 2.02169 2.04058 2.05640 2.06013 2.06196 2.07405 2.08430 2.09148 2.09383 2.10889 2.12413 2.13336 2.14163 2.15186 2.16193 2.17213 2.17948 2.18557 2.19548 2.19915 2.20797 2.21505 2.24216 2.24898 2.25699 2.27630 2.30914 2.32346 2.33228 2.35324 2.36146 2.37586 2.40285 2.41125 2.41495 2.42899 2.44116 2.44570 2.44654 2.46092 2.46975 2.47802 2.48130 2.49520 2.50046 2.50725 2.51817 2.52623 2.52743 2.53527 2.54388 2.54971 2.55411 2.56766 2.57202 2.57644 2.58725 2.59114 2.59799 2.60603 2.61485 2.62081 2.62364 2.64016 2.64071 2.65150 2.66732 2.67507 2.69287 2.69766 2.71356 2.71841 2.72576 2.72706 2.73192 2.74020 2.75405 2.75947 2.76437 2.77269 2.77400 2.78527 2.79431 2.80054 2.81590 2.83554 2.83880 2.85301 2.86296 2.86828 2.88375 2.88842 2.89286 2.90156 2.91224 2.92490 2.92932 2.93785 2.95409 2.95938 2.97462 2.98743 2.99058 3.00012 3.01397 3.02313 3.03457 3.04154 3.05164 3.06611 3.08052 3.09947 3.13911 3.17050 3.18731 3.20440 3.21610 3.22952 3.24620 3.25182 3.29288 3.34667 3.35532 3.37238 3.39307 3.39504 3.42168 3.44200 3.46314 3.49063 3.53118 3.55203 3.58140 3.59538 3.63849 3.70859 3.72998 3.74365 3.76069 3.76293 3.78961 3.79722 3.80250 3.81127 3.81664 3.82735 3.84471 3.85409 3.86130 3.86714 3.88506 3.93114 3.93751 3.96149 3.97847 3.99719 4.01972 4.04697 4.05959 4.07756 4.10260 4.14575 4.14797 4.19952 4.26164 4.27106 4.32484 4.37215 4.40140 4.41112 4.58809 4.84680 4.86201 4.90034 5.03398 5.11140 5.15379 5.33930 5.43066 5.84174 6.32881 6.48788 6.78585 23.61862 23.69499 23.84368 23.88202 23.90586 23.91619 23.93426 23.95341 23.96730 23.98144 23.98422 23.99218 23.99850 24.01597 24.07487 24.07983 24.10399 24.19603 35.52473 35.57888 35.66441 50.06820 66.79295 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 F O N N N 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 -0.172748 -0.400701 -0.021829 0.090684 -0.219736 0.310998 -0.607602 0.251642 0.747382 -0.592423 -0.665838 -0.563177 0.199646 -0.397460 -0.114691 -0.500937 -0.187739 -0.483832 1.336459 -0.631118 -0.332493 -0.702640 -0.257918 0.106191 0.146404 0.145565 0.150484 0.161061 0.151466 0.152597 0.156530 0.117685 0.146561 0.145660 0.148212 0.149823 0.153597 0.157801 0.303979 0.155276 0.157137 0.180176 0.166322 0.182097 0.197237 0.182904 0.201303 -0.00000 -0.8263 -4.3700 -4.7894 6.5359 -127.2349 -137.1557 -140.9515 7.3443 10.3255 0.7280 7.8791 -2.0417 -5.8375 7.3443 10.3255 0.7280 -4.2399 -0.4032 -22.6842 -13.8981 -33.9494 -55.2322 -45.5551 -13.4827 -16.8072 -12.4664 -6435.9176 -2287.1959 -1639.5185 273.7411 322.6480 92.7479 28.1697 63.2994 52.3383 -1394.7372 -1349.8228 -706.5592 107.1291 25.9482 -0.3786 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA APULGAR 2022-09-15T00:00:00.000 0 Electronic spectrum penfluten CONF2 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1040.0580145 RMSD=6.593e-09 PG=C01 [X(C18H24F1N3O1)] 0 -1.8525049578 1.089660727 1.8481539947 0 -0.4810546229 -1.8560636691 -1.1216794629 0 0.206910685 -0.7620768783 0.7609099452 0 -3.8014865199 0.7189452233 0.6534315688 0 -4.2628237415 -0.046210509 -0.3813891881 0 2.2526168438 1.3594305951 0.7777689421 0 2.4612001368 1.9999385665 -0.6152881836 0 1.4888068357 1.5294544794 -1.7124496422 0 2.5785113162 -0.1292900429 0.7354220731 0 3.0669231276 2.106528093 1.8466956305 0 0.0753121441 2.0869966399 -1.4969018873 0 2.0116222307 1.927316364 -3.0980400983 0 1.584309266 -1.1237825736 0.6947063251 0 3.9142233042 -0.551816381 0.6757848306 0 1.9233815314 -2.4776118393 0.6007366949 0 4.2572972492 -1.8963152724 0.5707664008 0 3.2556137141 -2.8663699036 0.5315107777 0 -0.7303897656 -1.1048906942 -0.1749266525 0 -2.0696119319 -0.5215170251 0.0008304428 0 -3.2341226895 -0.7878789598 -0.7815469136 0 -2.5161854778 0.4480000999 0.8850833686 0 -3.3884895226 -1.7429021917 -1.9164340437 0 -4.668690855 1.6701617114 1.3297707497 0 1.2011789975 1.4837061743 1.0430191617 0 3.4920300551 1.7974365482 -0.929344961 0 2.3756231801 3.0897603146 -0.5141695819 0 1.4337772193 0.4348743164 -1.6785542522 0 4.131158296 2.143064585 1.597412775 0 2.7141557241 3.1387121665 1.9319093392 0 2.9660364565 1.6312406599 2.8269345439 0 -0.6242425986 1.6792764259 -2.2330409809 0 -0.3173036039 1.8484342441 -0.5059944722 0 0.073878662 3.1786336343 -1.6014806919 0 1.3245147372 1.60578255 -3.8875717844 0 2.9884269472 1.4756707791 -3.2991755049 0 2.1229085755 3.0155233237 -3.175968495 0 4.7038483213 0.1906282428 0.6958057129 0 1.1328157176 -3.2170857442 0.581527942 0 -0.0469336292 -0.0801476945 1.4603720443 0 5.3014889259 -2.1853841393 0.5199941236 0 3.5086043504 -3.9179632403 0.4545826288 0 -3.1117830744 -2.7563635208 -1.6163462913 0 -4.4250646378 -1.7417119315 -2.2596791101 0 -2.7371834126 -1.4659056474 -2.7490793558 0 -5.5205438956 1.1419639572 1.7599885206 0 -4.1044344129 2.1596584633 2.1217303046 0 -5.0179222465 2.4158426287 0.6142615151 Gaussian 16 15-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C18H24FN3O)] 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 0 293.21050319999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;3;4;5;2;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nF0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8525,1.0897,1.8482;-.4811,-1.8561,-1.1217;.2069,-.7621,.7609;-3.8015,.7189,.6534;-4.2628,-.0462,-.3814;2.2526,1.3594,.7778;2.4612,1.9999,-.6153;1.4888,1.5295,-1.7125;2.5785,-.1293,.7354;3.0669,2.1065,1.8467;.0753,2.087,-1.4969;2.0116,1.9273,-3.098;1.5843,-1.1238,.6947;3.9142,-.5518,.6758;1.9234,-2.4776,.6007;4.2573,-1.8963,.5708;3.2556,-2.8664,.5315;-.7304,-1.1049,-.1749;-2.0696,-.5215,.0008;-3.2341,-.7879,-.7815;-2.5162,.448,.8851;-3.3885,-1.7429,-1.9164;-4.6687,1.6702,1.3298;1.2012,1.4837,1.043;3.492,1.7974,-.9293;2.3756,3.0898,-.5142;1.4338,.4349,-1.6786;4.1312,2.1431,1.5974;2.7142,3.1387,1.9319;2.966,1.6312,2.8269;-.6242,1.6793,-2.233;-.3173,1.8484,-.506;.0739,3.1786,-1.6015;1.3245,1.6058,-3.8876;2.9884,1.4757,-3.2992;2.1229,3.0155,-3.176;4.7038,.1906,.6958;1.1328,-3.2171,.5815;-.0469,-.0801,1.4604;5.3015,-2.1854,.52;3.5086,-3.918,.4546;-3.1118,-2.7564,-1.6163;-4.4251,-1.7417,-2.2597;-2.7372,-1.4659,-2.7491;-5.5205,1.142,1.76;-4.1044,2.1597,2.1217;-5.0179,2.4158,.6143; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/penfluten/octanol/C #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 penfluten CONF2 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 47 19 16 14 14 14 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 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 0 2 2 2 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 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 1251 A 1113 A 1113 1598 1251 85 85 2020.7365193183 47 47 47 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0530336799 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 4.402054 0.000000 2.975269 2.283472 0.000000 2.315884 4.561464 4.274602 0.000000 3.474292 4.257391 4.668601 1.367168 0.000000 4.250944 4.628203 2.947201 6.089158 6.765385 0.000000 5.050268 4.876684 3.821580 6.517042 7.032349 1.547374 0.000000 4.902620 3.961199 3.607199 5.851626 6.110294 2.610269 1.539697 0.000000 4.728416 3.973854 2.454701 6.436660 6.932390 1.524562 2.524241 3.151343 0.000000 5.023425 6.091103 4.193745 7.108046 7.957627 1.537483 2.537642 3.935858 2.544083 0.000000 3.987550 3.999758 3.637616 4.639511 4.961287 3.231739 2.545051 1.534693 4.020100 4.486620 0.000000 6.332297 4.943016 5.037987 7.023242 7.116437 3.924598 2.524173 1.533457 4.387075 5.059268 2.517625 0.000000 4.247525 2.846264 1.425637 5.692464 6.042194 2.572913 3.498951 3.583739 1.406809 3.736326 4.170051 4.886382 0.000000 6.109341 4.924470 3.714246 7.819688 8.260590 2.534601 3.207741 3.989736 1.402217 3.025846 5.140150 4.899770 2.399167 0.000000 5.342172 3.022309 2.432075 6.557047 6.719034 3.855208 4.670805 4.647178 2.441711 4.886148 5.352672 5.752576 1.398804 2.770879 0.000000 6.919354 5.031697 4.210497 8.472923 8.770516 3.829031 4.451234 4.961201 2.442911 4.366662 6.134413 5.755289 2.785145 1.391548 2.405404 0.000000 6.593679 4.209091 3.711504 7.916566 8.081682 4.350177 5.062331 5.242160 2.826951 5.147332 6.226124 6.140080 2.420021 2.410755 1.389521 1.394961 0.000000 3.188739 1.234006 1.368153 3.666632 3.693443 3.984826 4.474386 3.772080 3.567823 5.368403 3.547523 5.025684 2.472741 4.754159 3.086830 5.104844 4.414758 0.000000 2.460820 2.358931 2.412083 2.228009 2.276442 4.777369 5.221647 4.450186 4.722131 6.057874 3.694353 5.679459 3.767669 6.021857 4.486668 6.499591 5.842772 1.471303 0.000000 3.514164 2.972557 3.771014 2.156753 1.329821 6.094810 6.343207 5.342535 6.043314 7.415418 4.441734 6.344783 5.050687 7.299205 5.600514 7.692773 6.939807 2.595605 1.427988 0.000000 1.334056 3.671180 2.982442 1.333819 2.213355 4.856305 5.425311 4.894557 5.129483 5.903094 3.882786 6.209242 4.395543 6.511036 5.324454 7.174586 6.665113 2.593098 1.386108 2.195561 0.000000 4.955278 3.016226 4.588801 3.582662 2.449405 6.978917 7.065459 5.876899 6.726157 8.405451 5.180932 6.635353 5.650672 7.840147 5.923843 8.041627 7.169290 3.241204 2.628141 1.491264 3.661894 0.000000 2.921747 5.998347 5.478218 1.454060 2.457383 6.950235 7.397794 6.869475 7.490876 7.765137 5.537995 8.018617 6.878186 8.889955 7.822463 9.642049 9.165803 5.047301 3.650308 3.543672 2.514897 4.881164 0.000000 3.182530 4.320867 2.472185 5.075756 5.850206 1.091478 2.145724 2.770818 2.143226 2.124807 2.843015 4.242874 2.658403 3.411572 4.050831 4.581204 4.837924 3.451838 3.975569 5.306698 3.862179 6.343061 5.879827 0.000000 6.064611 5.400968 4.494450 7.540803 7.989809 2.154584 1.096471 2.167480 2.705225 2.825359 3.475619 2.629014 3.848436 2.876400 4.803941 4.059528 4.892963 5.178946 6.097100 7.207415 6.419640 7.800634 8.468599 3.039185 0.000000 5.240042 5.743766 4.600629 6.718686 7.343087 2.162932 1.097843 2.157979 3.459036 2.649212 2.694945 2.856599 4.454380 4.128482 5.695891 5.438633 6.110918 5.230440 5.750362 6.824722 5.732940 7.651534 7.418742 2.526572 1.757508 0.000000 4.864778 3.037283 2.981422 5.738191 5.862196 2.749332 2.153035 1.096487 2.730564 4.229536 2.146610 2.139212 2.843314 3.559366 3.730611 4.297226 4.370548 3.052113 4.001094 4.908058 4.708993 5.296561 6.914917 2.925938 2.579592 3.048161 0.000000 6.080852 6.682739 4.953716 8.114559 8.897613 2.194269 2.775841 4.279454 2.883979 1.093651 5.101746 5.156186 4.239529 2.856369 5.217115 4.169713 5.195879 6.109423 6.935317 8.276306 6.896944 9.164767 8.816610 3.053995 2.629154 2.904637 4.574466 0.000000 5.005998 6.669450 4.782643 7.067062 8.010825 2.170461 2.801608 4.168038 3.482789 1.094125 4.452679 5.221247 4.579966 4.078972 5.825842 5.439255 6.189936 5.857629 6.325407 7.626466 5.974299 8.711038 7.551532 2.412109 3.254364 2.469879 4.688876 1.763831 0.000000 4.946682 6.295656 4.196332 7.166294 8.084776 2.186762 3.498528 4.774785 2.761172 1.094050 5.221069 6.008651 3.747762 3.208152 4.788085 4.381929 5.057799 5.491917 6.162709 7.570684 5.935116 8.617679 7.780236 2.513731 3.796568 3.693081 4.906989 1.769519 1.771153 0.000000 4.302607 3.708673 3.951552 4.398731 4.432290 4.176553 3.498558 2.181385 4.726555 5.518288 1.094310 2.785234 4.615901 5.834099 5.639185 6.669005 6.584750 3.463912 3.452936 3.873650 3.849440 4.410511 5.389923 3.755394 4.319408 3.734057 2.468084 6.123832 5.533685 6.204495 0.000000 2.911116 3.758881 2.948663 3.841815 4.378622 2.914046 2.784777 2.195294 3.719980 4.129740 1.092226 3.485516 3.727182 5.006358 4.996018 6.009121 6.005958 3.000396 2.990673 3.941308 2.954893 4.931452 4.726139 2.199604 3.833125 2.965268 2.537584 4.929497 4.098529 4.683579 1.762247 0.000000 4.469311 5.087862 4.596497 5.114015 5.540328 3.703678 2.839226 2.175805 4.762002 4.690165 1.096636 2.749606 5.105356 5.818113 6.345355 6.926381 7.156477 4.585901 4.566516 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2.141679 4.108507 1.092576 5.540550 6.606970 8.051050 8.093428 5.554276 9.316268 9.015742 8.713995 5.122799 5.499651 6.735937 6.623256 7.612791 7.946641 8.666885 4.802034 5.101140 8.699029 7.033320 0.000000 5.613290 4.106499 5.615945 3.863923 2.535551 7.964584 8.007784 6.780403 7.785924 9.370227 5.957703 7.456243 6.724790 8.920567 7.001878 9.133386 8.249146 4.289797 3.485246 2.124386 4.281143 1.091928 4.958264 7.277758 8.773582 8.522868 6.277042 10.157637 9.610225 9.585344 5.113719 5.730468 6.699516 6.849337 8.148126 8.145356 9.788048 6.413986 5.980603 10.125674 8.662932 1.779917 0.000000 5.333679 2.809052 4.634985 4.181315 3.154215 6.731960 6.602146 5.282592 6.494991 8.220163 4.701191 5.846955 5.536425 7.537006 5.828008 7.754314 6.974037 3.283872 2.983207 2.139592 4.113273 1.092806 5.495694 6.212159 7.263879 7.203451 4.707006 8.893300 8.534123 8.556341 3.824001 4.676761 5.548946 5.218125 6.460502 6.624646 8.365422 5.397821 5.184327 8.707740 7.435449 1.757467 1.778911 0.000000 3.669471 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3.194438 5.133676 1.090851 6.303168 8.670896 7.509463 7.127809 9.205795 7.876787 8.321966 5.287162 4.865464 5.605158 7.819796 8.961057 8.106598 9.973518 8.340416 5.626420 11.299134 10.622817 5.946486 5.088838 5.619769 1.785521 1.781166 0.000000 C18H24FN3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 293.21050319999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;3;4;5;2;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nF0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9221,-.8366,-1.9443;-.4849,1.886,1.2021;.1957,.8564,-.7191;-3.8795,-.4329,-.7743;-4.3289,.3005,.2884;2.139,-1.3579,-.8011;2.2837,-2.0771,.5613;1.3086,-1.6161,1.66;2.5335,.1094,-.6752;2.9425,-2.0886,-1.8893;-.1241,-2.0932,1.3857;1.7787,-2.1081,3.0342;1.5866,1.1474,-.6047;3.8859,.4634,-.5651;1.9867,2.4768,-.4339;4.2893,1.7827,-.3837;3.3338,2.7968,-.3161;-.7466,1.1965,.2128;-2.1072,.688,-.0215;-3.2763,.9705,.7483;-2.5777,-.213,-.9639;-3.4126,1.8735,1.9272;-4.7741,-1.3059,-1.5172;1.0895,-1.4177,-1.095;3.3151,-1.9407,.9074;2.1493,-3.155,.4024;1.306,-.5198,1.6814;3.9976,-2.189,-1.6194;2.5436,-3.0969,-2.0351;2.8876,-1.5602,-2.8457;-.8211,-1.6898,2.1266;-.4812,-1.7863,.4002;-.1794,-3.1874,1.4339;1.0888,-1.7939,3.8243;2.7706,-1.7148,3.2793;1.8367,-3.2029,3.0584;4.6399,-.3144,-.6064;1.2317,3.2517,-.3936;-.0732,.2236,-1.458;5.3444,2.0181,-.2956;3.6341,3.8297,-.1797;-3.0813,2.8862,1.6858;-4.456,1.905,2.2476;-2.7952,1.5237,2.7583;-5.5896,-.7161,-1.9379;-4.2147,-1.7815,-2.321;-5.1751,-2.0689,-.8487; 0.3833503 0.1699739 0.1565773 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= 1113 RedAO= T EigKep= 1.24D-06 NBF= 1113 NBsUse= 1108 1.00D-06 EigRej= 8.61D-07 NBFU= 1108 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= 1240 1240 1240 1240 1240 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1040.06442914724 -1040.12652130580 -0.062092158561 -1040.12654258851 -0.000021282704 -1040.12678321152 -0.000240623016 -1040.12681209682 -0.000028885302 -1040.12681561470 -0.000003517874 -1040.12681599196 -0.000000377264 -1040.12681601831 -0.000000026346 -1040.12681602110 -0.000000002787 -1040.12681602113 -0.000000000035 -1040.12681602141 -0.000000000275 -1040.12681602 11 1.035266934033e+03 -6.465108088698e+03 2.369030501857e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11321469140 LenY= 11319902888 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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0.94424 0.94667 0.95522 0.95791 0.96201 0.96649 0.97091 0.97633 0.98536 0.99409 0.99509 0.99942 1.00592 1.01087 1.01483 1.02050 1.02634 1.03167 1.03525 1.04449 1.04809 1.05313 1.05599 1.06040 1.06879 1.07134 1.07284 1.08304 1.08648 1.09069 1.09339 1.09716 1.10061 1.10530 1.10657 1.12100 1.12193 1.12569 1.12956 1.13091 1.13761 1.14171 1.14477 1.14793 1.15581 1.15803 1.16373 1.16752 1.16973 1.17533 1.17886 1.18277 1.19037 1.19448 1.19896 1.20332 1.20756 1.20874 1.21319 1.21725 1.22294 1.22849 1.23154 1.23933 1.23995 1.24835 1.25108 1.25523 1.26163 1.26554 1.26948 1.27496 1.27688 1.28229 1.28654 1.29056 1.29254 1.30120 1.30345 1.30745 1.31201 1.31731 1.32196 1.32609 1.33209 1.33813 1.34301 1.34684 1.34868 1.35116 1.36057 1.36391 1.36533 1.36788 1.38009 1.38393 1.38984 1.39054 1.39787 1.39989 1.40619 1.40631 1.41311 1.41449 1.42302 1.42963 1.43446 1.43565 1.44198 1.44569 1.45229 1.45270 1.45501 1.46286 1.46553 1.47063 1.48004 1.48137 1.48646 1.48781 1.49733 1.50073 1.50702 1.51216 1.51351 1.51809 1.52410 1.52622 1.53386 1.53635 1.54237 1.54517 1.54832 1.55106 1.56043 1.56755 1.57170 1.57894 1.58012 1.58544 1.59237 1.59529 1.60291 1.61134 1.61873 1.62152 1.63338 1.64286 1.64589 1.65295 1.66113 1.66324 1.66654 1.67503 1.67789 1.68217 1.69147 1.70015 1.70566 1.71168 1.71786 1.73057 1.73342 1.75121 1.75957 1.76643 1.77280 1.77720 1.78828 1.79214 1.80321 1.80788 1.81982 1.83204 1.84462 1.84823 1.86413 1.86751 1.87491 1.88537 1.89025 1.90197 1.91401 1.91708 1.92610 1.92991 1.94237 1.94298 1.95719 1.96260 1.97432 1.98047 1.98122 1.99008 1.99085 2.00543 2.00986 2.02318 2.02753 2.02906 2.04006 2.04554 2.05098 2.05394 2.05946 2.06412 2.06876 2.07493 2.07837 2.08418 2.09221 2.10343 2.10809 2.11843 2.12616 2.13707 2.14527 2.15054 2.16327 2.16975 2.18457 2.19352 2.20177 2.20681 2.21927 2.22839 2.23203 2.24076 2.24982 2.25495 2.26581 2.27860 2.29038 2.30068 2.30620 2.32679 2.32785 2.35219 2.37079 2.37258 2.38424 2.38684 2.39539 2.40045 2.41167 2.41923 2.42024 2.44169 2.45278 2.46176 2.47247 2.47534 2.48849 2.49219 2.50473 2.52406 2.52808 2.54585 2.55637 2.55655 2.57283 2.57668 2.61780 2.64137 2.65728 2.66900 2.68673 2.69491 2.70926 2.71630 2.73047 2.74663 2.75331 2.76603 2.77660 2.78218 2.79184 2.79346 2.80178 2.80886 2.81495 2.82006 2.82981 2.83175 2.84850 2.84928 2.85748 2.86171 2.87526 2.88184 2.89001 2.89085 2.90224 2.90919 2.91188 2.91414 2.91838 2.92630 2.93169 2.93355 2.93798 2.94654 2.95203 2.95766 2.96242 2.96460 2.96685 2.97730 2.98639 2.99334 3.00065 3.01437 3.01659 3.02078 3.02686 3.04268 3.05228 3.05531 3.06213 3.07594 3.08281 3.08955 3.09549 3.10075 3.10927 3.12080 3.12974 3.13576 3.15280 3.15780 3.16687 3.18061 3.18896 3.19249 3.19463 3.20880 3.21456 3.22142 3.22407 3.22682 3.23316 3.23512 3.23930 3.24589 3.25263 3.25551 3.26948 3.27347 3.27621 3.28807 3.29456 3.29835 3.30039 3.31063 3.31634 3.31691 3.32560 3.32647 3.34025 3.34040 3.34785 3.35346 3.36975 3.37774 3.37983 3.38392 3.39360 3.40231 3.41608 3.41645 3.42442 3.43020 3.43986 3.44159 3.44568 3.45508 3.46969 3.47055 3.48451 3.49021 3.49622 3.50440 3.50963 3.51332 3.52978 3.53515 3.54757 3.55438 3.56638 3.56654 3.57557 3.58351 3.58539 3.60713 3.61119 3.61775 3.62659 3.63666 3.64357 3.65042 3.66059 3.67466 3.69178 3.69406 3.69991 3.70164 3.72680 3.73536 3.73864 3.75189 3.76356 3.77355 3.77822 3.78865 3.79878 3.80189 3.81599 3.81932 3.83549 3.84506 3.85397 3.86427 3.88119 3.89777 3.90560 3.90771 3.91169 3.92129 3.92629 3.94757 3.95319 3.95553 3.96500 3.97938 3.99348 4.00347 4.00862 4.02636 4.02834 4.04225 4.05916 4.06774 4.08383 4.08601 4.09257 4.11432 4.12307 4.13405 4.14296 4.16339 4.18275 4.18889 4.19745 4.21122 4.22099 4.22475 4.23214 4.24498 4.24811 4.25978 4.26403 4.27464 4.28386 4.29866 4.30057 4.30769 4.32722 4.33038 4.33681 4.34379 4.34952 4.35396 4.36042 4.36963 4.37219 4.37654 4.38208 4.38639 4.38844 4.39355 4.39601 4.40028 4.40791 4.41519 4.42365 4.43533 4.43847 4.43916 4.44523 4.45662 4.46342 4.46465 4.48443 4.48622 4.49519 4.50099 4.50788 4.51278 4.51762 4.53389 4.54440 4.55231 4.56436 4.56833 4.57361 4.58903 4.59171 4.60623 4.61478 4.62107 4.63117 4.64329 4.65465 4.65828 4.66108 4.68058 4.69004 4.70306 4.70364 4.71209 4.72274 4.72373 4.73306 4.74004 4.75013 4.76629 4.78659 4.79657 4.80089 4.81666 4.82955 4.83324 4.84803 4.85104 4.86248 4.86691 4.88293 4.89805 4.91043 4.91747 4.93420 4.96034 4.96362 4.98195 5.00346 5.01550 5.02899 5.03895 5.04679 5.08691 5.09471 5.13656 5.17111 5.18874 5.20068 5.20919 5.25440 5.29067 5.32861 5.36622 5.38463 5.39962 5.44764 5.46453 5.47014 5.50563 5.51607 5.54870 5.60250 5.61271 5.63945 5.68975 5.73305 5.73730 5.75072 5.76645 5.77163 5.79542 5.81100 5.81820 5.82430 5.82971 5.84099 5.84892 5.86002 5.86733 5.87480 5.89625 5.90971 5.92830 5.95085 5.98370 6.01442 6.09311 6.11375 6.15990 6.27340 6.31182 6.36056 6.40900 6.52824 6.59251 6.59941 6.61901 6.66527 6.76147 6.76535 6.82617 6.92110 6.95292 6.98653 7.01998 7.10675 7.16547 7.16924 7.18413 7.20058 7.20873 7.23278 7.24877 7.25272 7.27087 7.28709 7.29288 7.30089 7.31005 7.32477 7.33035 7.33889 7.34395 7.35555 7.36312 7.37014 7.37727 7.39566 7.41076 7.42725 7.43896 7.46666 7.47263 7.48332 7.49524 7.51297 7.53850 7.54758 7.57772 7.58518 7.60408 7.60756 7.63652 7.63978 7.65332 7.68167 7.70814 7.71527 7.71785 7.74510 7.76317 7.78146 7.79382 7.79547 7.80276 7.84561 7.87728 7.88311 7.88973 7.90547 7.93363 7.95800 7.96260 7.98274 7.98655 7.99907 8.01460 8.02889 8.03178 8.04333 8.07839 8.09467 8.10007 8.10225 8.16479 8.16786 8.21167 8.24206 8.26362 8.28840 8.29805 8.32093 8.36755 8.39003 8.40461 8.42066 8.45381 8.49203 8.50414 8.53290 8.62499 8.72770 8.76525 8.79638 8.89387 8.95047 9.39258 10.17055 10.46088 10.49045 10.49318 10.59865 10.68619 10.74715 10.78483 10.89026 10.98123 11.06285 11.24573 11.39602 11.45096 12.21208 14.46437 14.54332 14.69064 14.87920 15.13142 19.32218 19.38266 19.39535 19.48545 19.75662 24.11092 24.30720 24.38333 24.38870 24.42920 24.43553 24.48062 24.55054 24.55820 24.71735 24.96776 24.98767 25.14248 25.23516 25.36158 25.41769 25.49246 25.78883 36.17509 36.18117 36.22030 50.47537 67.03494 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 F O N N N 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 -0.514882 -0.859090 -0.682374 -0.572553 -0.724757 0.024037 -0.251224 -0.233482 0.728804 -0.503884 -0.661184 -0.316243 0.263358 -0.357699 -0.088701 -0.475923 -0.229718 0.561596 0.676999 0.326728 0.464230 -0.449693 -0.057915 0.135483 0.147769 0.141348 0.168555 0.172074 0.152601 0.147877 0.161125 0.186548 0.153874 0.144215 0.151798 0.152344 0.151622 0.150723 0.295910 0.150734 0.151523 0.178734 0.155240 0.184820 0.162080 0.171725 0.164849 -0.00000 -0.8638 -4.3737 -4.8011 6.5518 -127.4783 -137.0797 -140.5051 7.1952 10.2984 0.6853 7.5427 -2.0586 -5.4841 7.1952 10.2984 0.6853 -6.9188 -0.8622 -23.5811 -14.5906 -33.8067 -54.5676 -45.3082 -13.1711 -16.8967 -12.1350 -6440.0982 -2289.3217 -1637.9705 266.8779 318.9604 89.9522 27.6790 63.9302 52.3401 -1397.4745 -1349.3115 -705.7450 104.5425 26.6710 1.1199 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA APULGAR 2022-09-15T00:00:00.000 0 Single Point penfluten CONF2octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1040.126816 RMSD=4.375e-09 Dipole=-0.296938,1.8298226,1.7910676 Quadrupole=5.3988254,-0.9290575,-4.469768,-6.0609553,-7.1164669,0.5774571 PG=C01 [X(C18H24F1N3O1)] 0 -1.8525049578 1.089660727 1.8481539947 0 -0.4810546229 -1.8560636691 -1.1216794629 0 0.206910685 -0.7620768783 0.7609099452 0 -3.8014865199 0.7189452233 0.6534315688 0 -4.2628237415 -0.046210509 -0.3813891881 0 2.2526168438 1.3594305951 0.7777689421 0 2.4612001368 1.9999385665 -0.6152881836 0 1.4888068357 1.5294544794 -1.7124496422 0 2.5785113162 -0.1292900429 0.7354220731 0 3.0669231276 2.106528093 1.8466956305 0 0.0753121441 2.0869966399 -1.4969018873 0 2.0116222307 1.927316364 -3.0980400983 0 1.584309266 -1.1237825736 0.6947063251 0 3.9142233042 -0.551816381 0.6757848306 0 1.9233815314 -2.4776118393 0.6007366949 0 4.2572972492 -1.8963152724 0.5707664008 0 3.2556137141 -2.8663699036 0.5315107777 0 -0.7303897656 -1.1048906942 -0.1749266525 0 -2.0696119319 -0.5215170251 0.0008304428 0 -3.2341226895 -0.7878789598 -0.7815469136 0 -2.5161854778 0.4480000999 0.8850833686 0 -3.3884895226 -1.7429021917 -1.9164340437 0 -4.668690855 1.6701617114 1.3297707497 0 1.2011789975 1.4837061743 1.0430191617 0 3.4920300551 1.7974365482 -0.929344961 0 2.3756231801 3.0897603146 -0.5141695819 0 1.4337772193 0.4348743164 -1.6785542522 0 4.131158296 2.143064585 1.597412775 0 2.7141557241 3.1387121665 1.9319093392 0 2.9660364565 1.6312406599 2.8269345439 0 -0.6242425986 1.6792764259 -2.2330409809 0 -0.3173036039 1.8484342441 -0.5059944722 0 0.073878662 3.1786336343 -1.6014806919 0 1.3245147372 1.60578255 -3.8875717844 0 2.9884269472 1.4756707791 -3.2991755049 0 2.1229085755 3.0155233237 -3.175968495 0 4.7038483213 0.1906282428 0.6958057129 0 1.1328157176 -3.2170857442 0.581527942 0 -0.0469336292 -0.0801476945 1.4603720443 0 5.3014889259 -2.1853841393 0.5199941236 0 3.5086043504 -3.9179632403 0.4545826288 0 -3.1117830744 -2.7563635208 -1.6163462913 0 -4.4250646378 -1.7417119315 -2.2596791101 0 -2.7371834126 -1.4659056474 -2.7490793558 0 -5.5205438956 1.1419639572 1.7599885206 0 -4.1044344129 2.1596584633 2.1217303046 0 -5.0179222465 2.4158426287 0.6142615151